data_A1CEC
# 
_chem_comp.id                                    A1CEC 
_chem_comp.name                                  "N-({4-[(2R)-2-amino-2-{4-[(2-{(4Z)-2-methyl-4-[(5S)-5-methylpyrrolidin-2-ylidene]-5-oxo-4,5-dihydro-1H-pyrrol-3-yl}acetamido)acetyl]-1,3-thiazol-2-yl}acetyl]-1,3-thiazol-2-yl}methyl)-2-{(4Z)-2-methyl-4-[(5S)-5-methylpyrrolidin-2-ylidene]-5-oxo-4,5-dihydro-1H-pyrrol-3-yl}acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H39 N9 O6 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-27 
_chem_comp.pdbx_modified_date                    2025-11-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        745.871 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CEC 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9OSO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1CEC N1     N1  N 0 1 N N N N N N 18.319 12.065  10.229 10.175  2.598  -0.130 N1     A1CEC 1  
A1CEC N3     N2  N 0 1 N N N N N N 17.955 5.297   9.577  4.997   -0.511 0.044  N3     A1CEC 2  
A1CEC "C27'" C1  C 0 0 N N N N N N 24.396 -5.630  6.190  -8.409  1.238  -3.778 "C27'" A1CEC 3  
A1CEC "C26'" C2  C 0 0 N N N N N N 24.502 -6.970  5.443  -8.251  2.128  -2.572 "C26'" A1CEC 4  
A1CEC "N2'"  N3  N 0 1 N N N N N N 25.300 -7.165  4.311  -8.258  3.504  -2.612 "N2'"  A1CEC 5  
A1CEC "C25'" C3  C 0 0 N N N N N N 25.212 -8.439  3.859  -8.102  4.019  -1.377 "C25'" A1CEC 6  
A1CEC "O13'" O1  O 0 0 N N N N N N 25.818 -8.840  2.875  -8.066  5.201  -1.080 "O13'" A1CEC 7  
A1CEC "C24'" C4  C 0 0 N N N N N N 24.268 -9.201  4.771  -7.984  2.880  -0.458 "C24'" A1CEC 8  
A1CEC "C23'" C5  C 0 0 N N N N N N 23.974 -10.530 4.572  -7.811  2.917  0.909  "C23'" A1CEC 9  
A1CEC "C22'" C6  C 0 0 N N N N N N 23.044 -11.313 5.289  -7.696  1.703  1.806  "C22'" A1CEC 10 
A1CEC "C21'" C7  C 0 0 N N N N N N 23.326 -12.768 4.964  -7.571  2.268  3.237  "C21'" A1CEC 11 
A1CEC "C19'" C8  C 0 0 N N S N N N 23.929 -12.680 3.596  -8.030  3.733  3.059  "C19'" A1CEC 12 
A1CEC "C20'" C9  C 0 0 N N N N N N 25.026 -13.733 3.423  -9.533  3.857  3.316  "C20'" A1CEC 13 
A1CEC "N1'"  N4  N 0 1 N N N N N N 24.452 -11.316 3.589  -7.712  4.047  1.655  "N1'"  A1CEC 14 
A1CEC "C29'" C10 C 0 0 N N N N N N 23.831 -8.213  5.794  -8.092  1.686  -1.322 "C29'" A1CEC 15 
A1CEC "C30'" C11 C 0 0 N N N N N N 22.917 -8.310  7.053  -8.039  0.247  -0.877 "C30'" A1CEC 16 
A1CEC "C31'" C12 C 0 0 N N N N N N 21.774 -7.287  7.071  -6.603  -0.200 -0.792 "C31'" A1CEC 17 
A1CEC "O14'" O2  O 0 0 N N N N N N 20.720 -7.500  6.472  -5.709  0.574  -1.065 "O14'" A1CEC 18 
A1CEC "N3'"  N5  N 0 1 N N N N N N 21.938 -6.380  8.056  -6.310  -1.459 -0.411 "N3'"  A1CEC 19 
A1CEC C42    C13 C 0 1 N N N N N N 20.988 -5.272  8.297  -4.914  -1.894 -0.328 C42    A1CEC 20 
A1CEC C41    C14 C 0 1 N N N N N N 20.090 -5.617  9.488  -4.861  -3.333 0.117  C41    A1CEC 21 
A1CEC O16    O3  O 0 1 N N N N N N 19.991 -6.787  9.852  -5.889  -3.936 0.342  O16    A1CEC 22 
A1CEC C40    C15 C 0 1 Y N N N N N 19.409 -4.665  10.137 -3.567  -4.004 0.277  C40    A1CEC 23 
A1CEC "N4'"  N6  N 0 1 Y N N N N N 19.511 -3.330  9.741  -2.415  -3.394 0.051  "N4'"  A1CEC 24 
A1CEC C39    C16 C 0 1 Y N N N N N 18.611 -4.905  11.174 -3.457  -5.310 0.679  C39    A1CEC 25 
A1CEC S12    S1  S 0 1 Y N N N N N 17.919 -3.449  11.738 -1.800  -5.730 0.748  S12    A1CEC 26 
A1CEC C38    C17 C 0 1 Y N N N N N 18.769 -2.573  10.510 -1.347  -4.109 0.233  C38    A1CEC 27 
A1CEC C37    C18 C 0 1 N N N N N N 18.674 -1.220  10.365 0.038   -3.635 0.040  C37    A1CEC 28 
A1CEC N37    N7  N 0 1 N N N N N N 19.403 -0.657  9.390  0.258   -2.411 -0.343 N37    A1CEC 29 
A1CEC C36    C19 C 0 1 N N N N N N 17.772 -0.349  11.309 1.179   -4.555 0.282  C36    A1CEC 30 
A1CEC O15    O4  O 0 1 N N N N N N 17.097 -0.892  12.177 0.980   -5.665 0.735  O15    A1CEC 31 
A1CEC C35    C20 C 0 1 Y N N N N N 17.661 0.995   11.217 2.549   -4.123 -0.027 C35    A1CEC 32 
A1CEC C34    C21 C 0 1 Y N N N N N 16.878 1.701   12.041 3.625   -4.958 0.068  C34    A1CEC 33 
A1CEC C33    C22 C 0 1 Y N N N N N 18.179 3.026   10.511 4.084   -2.645 -0.664 C33    A1CEC 34 
A1CEC N4     N8  N 0 1 Y N N N N N 18.411 1.746   10.310 2.841   -2.884 -0.428 N4     A1CEC 35 
A1CEC S11    S2  S 0 1 Y N N N N N 17.042 3.375   11.751 5.036   -4.096 -0.370 S11    A1CEC 36 
A1CEC C27    C23 C 0 1 N N N N N N 17.837 7.261   6.618  4.292   4.181  0.754  C27    A1CEC 37 
A1CEC C26    C24 C 0 1 N N N N N N 18.012 8.565   7.372  5.764   4.020  0.475  C26    A1CEC 38 
A1CEC N2     N9  N 0 1 N N N N N N 18.457 9.685   6.863  6.591   5.032  0.043  N2     A1CEC 39 
A1CEC C25    C25 C 0 1 N N N N N N 18.492 10.607  7.806  7.851   4.585  -0.119 C25    A1CEC 40 
A1CEC O13    O5  O 0 1 N N N N N N 18.874 11.757  7.599  8.813   5.236  -0.490 O13    A1CEC 41 
A1CEC C24    C26 C 0 1 N N N N N N 18.052 10.059  8.959  7.840   3.161  0.237  C24    A1CEC 42 
A1CEC C23    C27 C 0 1 N N N N N N 17.984 10.774  10.086 8.903   2.282  0.225  C23    A1CEC 43 
A1CEC C22    C28 C 0 1 N N N N N N 17.725 10.283  11.390 8.829   0.820  0.605  C22    A1CEC 44 
A1CEC C21    C29 C 0 1 N N N N N N 17.850 11.439  12.373 10.253  0.269  0.375  C21    A1CEC 45 
A1CEC C19    C30 C 0 1 N N S N N N 18.632 12.450  11.597 10.901  1.371  -0.494 C19    A1CEC 46 
A1CEC C20    C31 C 0 1 N N N N N N 18.163 13.867  11.933 12.388  1.512  -0.166 C20    A1CEC 47 
A1CEC C29    C32 C 0 1 N N N N N N 17.743 8.766   8.686  6.440   2.878  0.617  C29    A1CEC 48 
A1CEC C30    C33 C 0 1 N N N N N N 17.172 7.587   9.516  5.884   1.555  1.076  C30    A1CEC 49 
A1CEC C31    C34 C 0 1 N N N N N N 18.279 6.563   9.815  5.518   0.720  -0.124 C31    A1CEC 50 
A1CEC O14    O6  O 0 1 N N N N N N 19.373 6.922   10.246 5.692   1.157  -1.242 O14    A1CEC 51 
A1CEC C32    C35 C 0 1 N N N N N N 18.893 4.180   9.785  4.641   -1.322 -1.123 C32    A1CEC 52 
A1CEC H11    H1  H 0 1 N N N N N N 19.122 12.246  9.660  10.546  3.494  -0.146 H11    A1CEC 53 
A1CEC H13    H2  H 0 1 N N N N N N 17.035 5.093   9.242  4.858   -0.860 0.938  H13    A1CEC 54 
A1CEC H27D   H3  H 0 0 N N N N N N 23.708 -5.738  7.041  -9.466  1.027  -3.938 H27D   A1CEC 55 
A1CEC H27E   H4  H 0 0 N N N N N N 25.390 -5.336  6.557  -8.002  1.740  -4.656 H27E   A1CEC 56 
A1CEC H1     H5  H 0 1 N N N N N N 24.015 -4.858  5.506  -7.873  0.303  -3.613 H1     A1CEC 57 
A1CEC "H12'" H6  H 0 0 N N N N N N 25.864 -6.455  3.889  -8.361  4.031  -3.419 "H12'" A1CEC 58 
A1CEC H22E   H7  H 0 0 N N N N N N 23.161 -11.140 6.369  -8.589  1.084  1.720  H22E   A1CEC 59 
A1CEC H22D   H8  H 0 0 N N N N N N 22.020 -11.052 4.985  -6.809  1.125  1.547  H22D   A1CEC 60 
A1CEC H21D   H9  H 0 0 N N N N N N 22.399 -13.360 4.953  -8.231  1.736  3.922  H21D   A1CEC 61 
A1CEC H21E   H10 H 0 0 N N N N N N 24.033 -13.207 5.683  -6.538  2.222  3.582  H21E   A1CEC 62 
A1CEC H19D   H11 H 0 0 N N N N N N 23.156 -12.811 2.825  -7.475  4.390  3.729  H19D   A1CEC 63 
A1CEC H20F   H12 H 0 0 N N N N N N 24.577 -14.737 3.436  -9.755  3.536  4.334  H20F   A1CEC 64 
A1CEC H20E   H13 H 0 0 N N N N N N 25.539 -13.573 2.463  -9.840  4.895  3.187  H20E   A1CEC 65 
A1CEC H20D   H14 H 0 0 N N N N N N 25.751 -13.645 4.246  -10.075 3.227  2.611  H20D   A1CEC 66 
A1CEC "H11'" H15 H 0 0 N N N N N N 25.447 -11.362 3.682  -7.476  4.925  1.317  "H11'" A1CEC 67 
A1CEC H30D   H16 H 0 0 N N N N N N 22.480 -9.319  7.087  -8.508  0.152  0.102  H30D   A1CEC 68 
A1CEC H30E   H17 H 0 0 N N N N N N 23.539 -8.150  7.946  -8.571  -0.375 -1.597 H30E   A1CEC 69 
A1CEC "H13'" H18 H 0 0 N N N N N N 22.738 -6.460  8.650  -7.025  -2.078 -0.193 "H13'" A1CEC 70 
A1CEC H42A   H19 H 0 0 N N N N N N 21.548 -4.350  8.515  -4.445  -1.799 -1.307 H42A   A1CEC 71 
A1CEC H42B   H20 H 0 0 N N N N N N 20.367 -5.121  7.402  -4.382  -1.271 0.391  H42B   A1CEC 72 
A1CEC H39    H21 H 0 1 N N N N N N 18.427 -5.881  11.598 -4.281  -5.966 0.914  H39    A1CEC 73 
A1CEC H15    H23 H 0 1 N N N N N N 19.288 0.336   9.362  1.161   -2.121 -0.546 H15    A1CEC 74 
A1CEC H34    H26 H 0 1 N N N N N N 16.229 1.270   12.789 3.591   -5.994 0.371  H34    A1CEC 75 
A1CEC H27B   H27 H 0 0 N N N N N N 17.447 6.492   7.301  4.149   4.467  1.796  H27B   A1CEC 76 
A1CEC H27A   H28 H 0 0 N N N N N N 17.129 7.409   5.789  3.881   4.954  0.105  H27A   A1CEC 77 
A1CEC H4     H29 H 0 1 N N N N N N 18.808 6.936   6.217  3.780   3.237  0.564  H4     A1CEC 78 
A1CEC H12    H30 H 0 1 N N N N N N 18.728 9.821   5.910  6.306   5.944  -0.122 H12    A1CEC 79 
A1CEC H22B   H31 H 0 0 N N N N N N 16.708 9.866   11.435 8.548   0.715  1.653  H22B   A1CEC 80 
A1CEC H22A   H32 H 0 0 N N N N N N 18.454 9.499   11.643 8.115   0.299  -0.033 H22A   A1CEC 81 
A1CEC H21B   H33 H 0 0 N N N N N N 16.861 11.831  12.651 10.784  0.161  1.321  H21B   A1CEC 82 
A1CEC H21A   H34 H 0 0 N N N N N N 18.391 11.131  13.280 10.220  -0.680 -0.160 H21A   A1CEC 83 
A1CEC H19A   H35 H 0 0 N N N N N N 19.708 12.349  11.803 10.764  1.148  -1.553 H19A   A1CEC 84 
A1CEC H20C   H36 H 0 0 N N N N N N 18.425 14.103  12.975 12.508  1.718  0.898  H20C   A1CEC 85 
A1CEC H20B   H37 H 0 0 N N N N N N 18.654 14.585  11.260 12.906  0.586  -0.418 H20B   A1CEC 86 
A1CEC H20A   H38 H 0 0 N N N N N N 17.072 13.932  11.806 12.812  2.333  -0.745 H20A   A1CEC 87 
A1CEC H30A   H39 H 0 0 N N N N N N 16.768 7.972   10.464 6.634   1.030  1.668  H30A   A1CEC 88 
A1CEC H30B   H40 H 0 0 N N N N N N 16.368 7.097   8.946  4.996   1.725  1.684  H30B   A1CEC 89 
A1CEC H32A   H41 H 0 0 N N N N N N 19.261 3.826   8.811  3.891   -0.798 -1.714 H32A   A1CEC 90 
A1CEC H32B   H42 H 0 0 N N N N N N 19.742 4.525   10.394 5.529   -1.493 -1.731 H32B   A1CEC 91 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1CEC "O13'" "C25'" DOUB N N 1  
A1CEC "C20'" "C19'" SING N N 2  
A1CEC "N1'"  "C19'" SING N N 3  
A1CEC "N1'"  "C23'" SING N N 4  
A1CEC "C19'" "C21'" SING N N 5  
A1CEC "C25'" "N2'"  SING N N 6  
A1CEC "C25'" "C24'" SING N N 7  
A1CEC "N2'"  "C26'" SING N N 8  
A1CEC "C23'" "C24'" DOUB N Z 9  
A1CEC "C23'" "C22'" SING N N 10 
A1CEC "C24'" "C29'" SING N N 11 
A1CEC "C21'" "C22'" SING N N 12 
A1CEC "C26'" "C29'" DOUB N N 13 
A1CEC "C26'" "C27'" SING N N 14 
A1CEC "C29'" "C30'" SING N N 15 
A1CEC "O14'" "C31'" DOUB N N 16 
A1CEC C27    C26    SING N N 17 
A1CEC N2     C26    SING N N 18 
A1CEC N2     C25    SING N N 19 
A1CEC "C30'" "C31'" SING N N 20 
A1CEC "C31'" "N3'"  SING N N 21 
A1CEC C26    C29    DOUB N N 22 
A1CEC O13    C25    DOUB N N 23 
A1CEC C25    C24    SING N N 24 
A1CEC "N3'"  C42    SING N N 25 
A1CEC C42    C41    SING N N 26 
A1CEC C29    C24    SING N N 27 
A1CEC C29    C30    SING N N 28 
A1CEC C24    C23    DOUB N Z 29 
A1CEC N37    C37    DOUB N N 30 
A1CEC C41    O16    DOUB N N 31 
A1CEC C41    C40    SING N N 32 
A1CEC C30    C31    SING N N 33 
A1CEC N3     C32    SING N N 34 
A1CEC N3     C31    SING N N 35 
A1CEC "N4'"  C40    SING Y N 36 
A1CEC "N4'"  C38    DOUB Y N 37 
A1CEC C32    C33    SING N N 38 
A1CEC C31    O14    DOUB N N 39 
A1CEC C23    N1     SING N N 40 
A1CEC C23    C22    SING N N 41 
A1CEC C40    C39    DOUB Y N 42 
A1CEC N1     C19    SING N N 43 
A1CEC N4     C33    DOUB Y N 44 
A1CEC N4     C35    SING Y N 45 
A1CEC C37    C38    SING N N 46 
A1CEC C37    C36    SING N N 47 
A1CEC C38    S12    SING Y N 48 
A1CEC C33    S11    SING Y N 49 
A1CEC C39    S12    SING Y N 50 
A1CEC C35    C36    SING N N 51 
A1CEC C35    C34    DOUB Y N 52 
A1CEC C36    O15    DOUB N N 53 
A1CEC C22    C21    SING N N 54 
A1CEC C19    C20    SING N N 55 
A1CEC C19    C21    SING N N 56 
A1CEC S11    C34    SING Y N 57 
A1CEC N1     H11    SING N N 58 
A1CEC N3     H13    SING N N 59 
A1CEC "C27'" H27D   SING N N 60 
A1CEC "C27'" H27E   SING N N 61 
A1CEC "C27'" H1     SING N N 62 
A1CEC "N2'"  "H12'" SING N N 63 
A1CEC "C22'" H22E   SING N N 64 
A1CEC "C22'" H22D   SING N N 65 
A1CEC "C21'" H21D   SING N N 66 
A1CEC "C21'" H21E   SING N N 67 
A1CEC "C19'" H19D   SING N N 68 
A1CEC "C20'" H20F   SING N N 69 
A1CEC "C20'" H20E   SING N N 70 
A1CEC "C20'" H20D   SING N N 71 
A1CEC "N1'"  "H11'" SING N N 72 
A1CEC "C30'" H30D   SING N N 73 
A1CEC "C30'" H30E   SING N N 74 
A1CEC "N3'"  "H13'" SING N N 75 
A1CEC C42    H42A   SING N N 76 
A1CEC C42    H42B   SING N N 77 
A1CEC C39    H39    SING N N 78 
A1CEC N37    H15    SING N N 79 
A1CEC C34    H34    SING N N 80 
A1CEC C27    H27B   SING N N 81 
A1CEC C27    H27A   SING N N 82 
A1CEC C27    H4     SING N N 83 
A1CEC N2     H12    SING N N 84 
A1CEC C22    H22B   SING N N 85 
A1CEC C22    H22A   SING N N 86 
A1CEC C21    H21B   SING N N 87 
A1CEC C21    H21A   SING N N 88 
A1CEC C19    H19A   SING N N 89 
A1CEC C20    H20C   SING N N 90 
A1CEC C20    H20B   SING N N 91 
A1CEC C20    H20A   SING N N 92 
A1CEC C30    H30A   SING N N 93 
A1CEC C30    H30B   SING N N 94 
A1CEC C32    H32A   SING N N 95 
A1CEC C32    H32B   SING N N 96 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1CEC SMILES           ACDLabs              14.52   "O=C(NCc1nc(cs1)C(=O)C(=N)c1nc(cs1)C(=O)CNC(=O)CC=1C(=C2/CCC(C)N2)\C(=O)NC=1C)CC=1C(=C2/CCC(C)N2)\C(=O)NC=1C"                                                                                                                                                                                         
A1CEC InChI            InChI                1.06    "InChI=1S/C35H39N9O6S2/c1-15-5-7-21(39-15)29-19(17(3)41-33(29)49)9-26(46)37-11-25(45)23-13-52-35(44-23)31(36)32(48)24-14-51-28(43-24)12-38-27(47)10-20-18(4)42-34(50)30(20)22-8-6-16(2)40-22/h13-16,36,39-40H,5-12H2,1-4H3,(H,37,46)(H,38,47)(H,41,49)(H,42,50)/b29-21-,30-22-,36-31+/t15-,16-/m0/s1" 
A1CEC InChIKey         InChI                1.06    VHOMKILVRMYTBO-ORFCZNMFSA-N                                                                                                                                                                                                                                                                           
A1CEC SMILES_CANONICAL CACTVS               3.385   "C[C@H]1CC\C(N1)=C2\C(=O)NC(=C2CC(=O)NCC(=O)c3csc(n3)C(=N)C(=O)c4csc(CNC(=O)CC5=C(C)NC(=O)\C5=C/6CC[C@H](C)N/6)n4)C"                                                                                                                                                                                  
A1CEC SMILES           CACTVS               3.385   "C[CH]1CCC(N1)=C2C(=O)NC(=C2CC(=O)NCC(=O)c3csc(n3)C(=N)C(=O)c4csc(CNC(=O)CC5=C(C)NC(=O)C5=C6CC[CH](C)N6)n4)C"                                                                                                                                                                                         
A1CEC SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "[H]/N=C(/c1nc(cs1)C(=O)CNC(=O)CC\2=C(NC(=O)/C2=C\3/CC[C@@H](N3)C)C)\C(=O)c4csc(n4)CNC(=O)CC\5=C(NC(=O)/C5=C\6/CC[C@@H](N6)C)C"                                                                                                                                                                       
A1CEC SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1CCC(=C2C(=C(NC2=O)C)CC(=O)NCc3nc(cs3)C(=O)C(=N)c4nc(cs4)C(=O)CNC(=O)CC5=C(NC(=O)C5=C6CCC(N6)C)C)N1"                                                                                                                                                                                               
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1CEC "SYSTEMATIC NAME" ACDLabs              14.52   "N-({4-[(2E)-2-imino-2-{4-[(2-{(4Z)-2-methyl-4-[(5S)-5-methylpyrrolidin-2-ylidene]-5-oxo-4,5-dihydro-1H-pyrrol-3-yl}acetamido)acetyl]-1,3-thiazol-2-yl}acetyl]-1,3-thiazol-2-yl}methyl)-2-{(4Z)-2-methyl-4-[(5S)-5-methylpyrrolidin-2-ylidene]-5-oxo-4,5-dihydro-1H-pyrrol-3-yl}acetamide"                              
A1CEC "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[[4-[2-azanylidene-2-[4-[2-[2-[(4~{Z})-2-methyl-4-[(5~{S})-5-methylpyrrolidin-2-ylidene]-5-oxidanylidene-1~{H}-pyrrol-3-yl]ethanoylamino]ethanoyl]-1,3-thiazol-2-yl]ethanoyl]-1,3-thiazol-2-yl]methyl]-2-[(4~{Z})-2-methyl-4-[(5~{S})-5-methylpyrrolidin-2-ylidene]-5-oxidanylidene-1~{H}-pyrrol-3-yl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CEC "Create component" 2025-05-27 RCSB 
A1CEC "Modify formula"   2025-06-02 RCSB 
A1CEC "Initial release"  2025-11-19 RCSB 
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