data_A1IMU
# 
_chem_comp.id                                    A1IMU 
_chem_comp.name                                  "(2R,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxidanylidene-3-(phenylcarbamoylamino)pyridin-1-yl]propanoyl]amino]-N-methyl-2-oxidanyl-4-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H34 N6 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-28 
_chem_comp.pdbx_modified_date                    2024-09-06 
_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                        538.595 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IMU 
_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        8AJ1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IMU N1  N1  N 0 1 N N N N N N -15.302 7.059  -0.598 5.949  -0.085 -0.302 N1  A1IMU 1  
A1IMU N3  N2  N 0 1 N N N N N N -15.370 1.159  -0.874 0.851  2.197  -0.120 N3  A1IMU 2  
A1IMU C4  C1  C 0 1 Y N N N N N -15.260 9.342  -1.453 7.433  -1.970 -0.587 C4  A1IMU 3  
A1IMU C5  C2  C 0 1 Y N N N N N -14.804 8.385  -0.555 6.187  -1.463 -0.242 C5  A1IMU 4  
A1IMU C6  C3  C 0 1 Y N N N N N -13.892 8.761  0.423  5.177  -2.326 0.163  C6  A1IMU 5  
A1IMU C7  C4  C 0 1 N N N N N N -14.630 5.948  -1.057 4.714  0.374  -0.586 C7  A1IMU 6  
A1IMU C8  C5  C 0 1 N N N N N N -15.181 3.526  -1.059 3.156  2.167  -0.747 C8  A1IMU 7  
A1IMU C10 C6  C 0 1 N N N N N N -15.578 1.065  -2.221 0.590  3.072  -1.127 C10 A1IMU 8  
A1IMU C13 C7  C 0 1 N N S N N N -15.337 -0.059 -0.043 -0.240 1.742  0.745  C13 A1IMU 9  
A1IMU C15 C8  C 0 1 N N S N N N -12.370 -1.646 1.725  -3.404 -0.137 -0.311 C15 A1IMU 10 
A1IMU C17 C9  C 0 1 N N N N N N -17.669 -1.022 -0.182 0.158  3.579  2.391  C17 A1IMU 11 
A1IMU C20 C10 C 0 1 N N R N N N -12.766 -3.120 1.890  -4.425 0.888  -0.809 C20 A1IMU 12 
A1IMU C21 C11 C 0 1 N N N N N N -11.578 -4.072 1.879  -5.451 0.197  -1.670 C21 A1IMU 13 
A1IMU C22 C12 C 0 1 N N N N N N -11.667 -1.058 2.944  -4.113 -1.193 0.539  C22 A1IMU 14 
A1IMU C24 C13 C 0 1 N N N N N N -10.484 0.874  1.675  -2.547 -3.029 -0.213 C24 A1IMU 15 
A1IMU C26 C14 C 0 1 N N N N N N -10.978 1.131  4.017  -3.777 -3.296 1.847  C26 A1IMU 16 
A1IMU C1  C15 C 0 1 Y N N N N N -13.423 10.065 0.476  5.415  -3.685 0.222  C1  A1IMU 17 
A1IMU C2  C16 C 0 1 Y N N N N N -13.854 11.003 -0.435 6.657  -4.187 -0.123 C2  A1IMU 18 
A1IMU C3  C17 C 0 1 Y N N N N N -14.762 10.639 -1.405 7.663  -3.331 -0.532 C3  A1IMU 19 
A1IMU N2  N3  N 0 1 N N N N N N -15.011 4.784  -0.444 4.460  1.696  -0.540 N2  A1IMU 20 
A1IMU C9  C18 C 0 1 N N N N N N -15.156 2.393  -0.240 2.100  1.738  0.087  C9  A1IMU 21 
A1IMU C11 C19 C 0 1 N N N N N N -15.623 2.162  -2.999 1.578  3.508  -1.941 C11 A1IMU 22 
A1IMU C12 C20 C 0 1 N N N N N N -15.431 3.418  -2.432 2.892  3.057  -1.752 C12 A1IMU 23 
A1IMU O1  O1  O 0 1 N N N N N N -13.793 5.988  -1.949 3.829  -0.405 -0.883 O1  A1IMU 24 
A1IMU O2  O2  O 0 1 N N N N N N -14.952 2.399  0.967  2.320  0.953  0.995  O2  A1IMU 25 
A1IMU C14 C21 C 0 1 N N N N N N -13.910 -0.537 0.147  -1.285 1.045  -0.088 C14 A1IMU 26 
A1IMU N4  N4  N 0 1 N N N N N N -13.548 -0.852 1.395  -2.388 0.540  0.499  N4  A1IMU 27 
A1IMU C16 C22 C 0 1 N N N N N N -16.223 -1.193 -0.568 -0.868 2.946  1.449  C16 A1IMU 28 
A1IMU C18 C23 C 0 1 N N N N N N -18.710 -0.745 -1.219 -0.241 4.872  3.104  C18 A1IMU 29 
A1IMU C19 C24 C 0 1 N N N N N N -18.677 -2.070 -0.537 -0.153 3.562  3.889  C19 A1IMU 30 
A1IMU O3  O3  O 0 1 N N N N N N -13.166 -0.638 -0.823 -1.133 0.940  -1.287 O3  A1IMU 31 
A1IMU C23 C25 C 0 1 N N S N N N -11.465 0.441  2.759  -3.100 -2.242 0.999  C23 A1IMU 32 
A1IMU C25 C26 C 0 1 N N N N N N -9.374  1.644  2.395  -2.400 -4.450 0.374  C25 A1IMU 33 
A1IMU N5  N5  N 0 1 N N N N N N -9.828  1.740  3.777  -3.371 -4.522 1.473  N5  A1IMU 34 
A1IMU O4  O4  O 0 1 N N N N N N -11.571 1.116  5.093  -4.569 -3.068 2.736  O4  A1IMU 35 
A1IMU N6  N6  N 0 1 N N N N N N -11.520 -4.933 0.877  -6.383 -0.595 -1.103 N6  A1IMU 36 
A1IMU C27 C27 C 0 1 N N N N N N -10.434 -5.880 0.703  -7.316 -1.348 -1.946 C27 A1IMU 37 
A1IMU O5  O5  O 0 1 N N N N N N -13.686 -3.461 0.860  -3.758 1.891  -1.577 O5  A1IMU 38 
A1IMU O6  O6  O 0 1 N N N N N N -10.761 -4.023 2.798  -5.439 0.354  -2.872 O6  A1IMU 39 
A1IMU H6  H1  H 0 1 N N N N N N -16.233 6.916  -0.262 6.672  0.539  -0.135 H6  A1IMU 40 
A1IMU H4  H2  H 0 1 N N N N N N -16.003 9.078  -2.190 8.220  -1.301 -0.903 H4  A1IMU 41 
A1IMU H5  H3  H 0 1 N N N N N N -13.547 8.035  1.145  4.207  -1.935 0.433  H5  A1IMU 42 
A1IMU H8  H4  H 0 1 N N N N N N -15.709 0.092  -2.670 -0.420 3.424  -1.279 H8  A1IMU 43 
A1IMU H11 H5  H 0 1 N N N N N N -15.721 0.210  0.952  0.152  1.049  1.490  H11 A1IMU 44 
A1IMU H13 H6  H 0 1 N N N N N N -11.668 -1.588 0.880  -2.926 -0.618 -1.165 H13 A1IMU 45 
A1IMU H16 H7  H 0 1 N N N N N N -17.833 -0.527 0.787  1.201  3.470  2.092  H16 A1IMU 46 
A1IMU H21 H8  H 0 1 N N N N N N -13.266 -3.222 2.864  -4.920 1.352  0.044  H21 A1IMU 47 
A1IMU H22 H9  H 0 1 N N N N N N -12.282 -1.235 3.839  -4.563 -0.716 1.409  H22 A1IMU 48 
A1IMU H23 H10 H 0 1 N N N N N N -10.688 -1.544 3.069  -4.891 -1.674 -0.055 H23 A1IMU 49 
A1IMU H26 H11 H 0 1 N N N N N N -10.068 -0.006 1.162  -3.256 -3.020 -1.040 H26 A1IMU 50 
A1IMU H25 H12 H 0 1 N N N N N N -10.986 1.523  0.942  -1.580 -2.634 -0.526 H25 A1IMU 51 
A1IMU H1  H13 H 0 1 N N N N N N -12.713 10.347 1.239  4.632  -4.357 0.541  H1  A1IMU 52 
A1IMU H2  H14 H 0 1 N N N N N N -13.483 12.016 -0.390 6.841  -5.250 -0.076 H2  A1IMU 53 
A1IMU H3  H15 H 0 1 N N N N N N -15.089 11.366 -2.133 8.631  -3.725 -0.801 H3  A1IMU 54 
A1IMU H7  H16 H 0 1 N N N N N N -15.186 4.831  0.539  5.179  2.323  -0.363 H7  A1IMU 55 
A1IMU H9  H17 H 0 1 N N N N N N -15.807 2.068  -4.059 1.355  4.203  -2.736 H9  A1IMU 56 
A1IMU H10 H18 H 0 1 N N N N N N -15.475 4.304  -3.048 3.685  3.398  -2.401 H10 A1IMU 57 
A1IMU H12 H19 H 0 1 N N N N N N -14.119 -0.523 2.147  -2.509 0.625  1.457  H12 A1IMU 58 
A1IMU H14 H20 H 0 1 N N N N N N -16.151 -1.217 -1.665 -1.180 3.679  0.706  H14 A1IMU 59 
A1IMU H15 H21 H 0 1 N N N N N N -15.858 -2.145 -0.156 -1.735 2.619  2.023  H15 A1IMU 60 
A1IMU H17 H22 H 0 1 N N N N N N -19.524 -0.037 -1.005 0.539  5.614  3.274  H17 A1IMU 61 
A1IMU H18 H23 H 0 1 N N N N N N -18.423 -0.665 -2.278 -1.234 5.272  2.902  H18 A1IMU 62 
A1IMU H19 H24 H 0 1 N N N N N N -19.466 -2.339 0.180  -1.089 3.100  4.203  H19 A1IMU 63 
A1IMU H20 H25 H 0 1 N N N N N N -18.365 -2.967 -1.093 0.685  3.442  4.576  H20 A1IMU 64 
A1IMU H24 H26 H 0 1 N N N N N N -12.444 0.874  2.505  -2.287 -1.770 1.550  H24 A1IMU 65 
A1IMU H28 H27 H 0 1 N N N N N N -8.421  1.097  2.337  -2.633 -5.197 -0.384 H28 A1IMU 66 
A1IMU H27 H28 H 0 1 N N N N N N -9.249  2.645  1.957  -1.390 -4.599 0.754  H27 A1IMU 67 
A1IMU H29 H29 H 0 1 N N N N N N -9.314  2.225  4.484  -3.681 -5.348 1.876  H29 A1IMU 68 
A1IMU H30 H30 H 0 1 N N N N N N -12.261 -4.932 0.206  -6.436 -0.667 -0.137 H30 A1IMU 69 
A1IMU H31 H31 H 0 1 N N N N N N -10.614 -6.483 -0.199 -7.895 -0.654 -2.555 H31 A1IMU 70 
A1IMU H32 H32 H 0 1 N N N N N N -9.485  -5.334 0.596  -6.756 -2.022 -2.594 H32 A1IMU 71 
A1IMU H33 H33 H 0 1 N N N N N N -10.380 -6.541 1.581  -7.990 -1.927 -1.314 H33 A1IMU 72 
A1IMU H34 H34 H 0 1 N N N N N N -13.940 -4.372 0.950  -3.082 2.378  -1.085 H34 A1IMU 73 
# 
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 
A1IMU C1  C2  DOUB Y N 1  
A1IMU C2  C3  SING Y N 2  
A1IMU C3  C4  DOUB Y N 3  
A1IMU C4  C5  SING Y N 4  
A1IMU C5  C6  DOUB Y N 5  
A1IMU C1  C6  SING Y N 6  
A1IMU C5  N1  SING N N 7  
A1IMU N1  C7  SING N N 8  
A1IMU C7  N2  SING N N 9  
A1IMU N2  C8  SING N N 10 
A1IMU C8  C9  SING N N 11 
A1IMU C9  N3  SING N N 12 
A1IMU N3  C10 SING N N 13 
A1IMU C10 C11 DOUB N N 14 
A1IMU C11 C12 SING N N 15 
A1IMU C8  C12 DOUB N N 16 
A1IMU C7  O1  DOUB N N 17 
A1IMU C9  O2  DOUB N N 18 
A1IMU N3  C13 SING N N 19 
A1IMU C13 C14 SING N N 20 
A1IMU C14 N4  SING N N 21 
A1IMU N4  C15 SING N N 22 
A1IMU C13 C16 SING N N 23 
A1IMU C16 C17 SING N N 24 
A1IMU C17 C18 SING N N 25 
A1IMU C18 C19 SING N N 26 
A1IMU C17 C19 SING N N 27 
A1IMU C14 O3  DOUB N N 28 
A1IMU C15 C20 SING N N 29 
A1IMU C20 C21 SING N N 30 
A1IMU C15 C22 SING N N 31 
A1IMU C22 C23 SING N N 32 
A1IMU C23 C24 SING N N 33 
A1IMU C24 C25 SING N N 34 
A1IMU C25 N5  SING N N 35 
A1IMU N5  C26 SING N N 36 
A1IMU C23 C26 SING N N 37 
A1IMU C26 O4  DOUB N N 38 
A1IMU C21 N6  SING N N 39 
A1IMU N6  C27 SING N N 40 
A1IMU C20 O5  SING N N 41 
A1IMU C21 O6  DOUB N N 42 
A1IMU N1  H6  SING N N 43 
A1IMU C4  H4  SING N N 44 
A1IMU C6  H5  SING N N 45 
A1IMU C10 H8  SING N N 46 
A1IMU C13 H11 SING N N 47 
A1IMU C15 H13 SING N N 48 
A1IMU C17 H16 SING N N 49 
A1IMU C20 H21 SING N N 50 
A1IMU C22 H22 SING N N 51 
A1IMU C22 H23 SING N N 52 
A1IMU C24 H26 SING N N 53 
A1IMU C24 H25 SING N N 54 
A1IMU C1  H1  SING N N 55 
A1IMU C2  H2  SING N N 56 
A1IMU C3  H3  SING N N 57 
A1IMU N2  H7  SING N N 58 
A1IMU C11 H9  SING N N 59 
A1IMU C12 H10 SING N N 60 
A1IMU N4  H12 SING N N 61 
A1IMU C16 H14 SING N N 62 
A1IMU C16 H15 SING N N 63 
A1IMU C18 H17 SING N N 64 
A1IMU C18 H18 SING N N 65 
A1IMU C19 H19 SING N N 66 
A1IMU C19 H20 SING N N 67 
A1IMU C23 H24 SING N N 68 
A1IMU C25 H28 SING N N 69 
A1IMU C25 H27 SING N N 70 
A1IMU N5  H29 SING N N 71 
A1IMU N6  H30 SING N N 72 
A1IMU C27 H31 SING N N 73 
A1IMU C27 H32 SING N N 74 
A1IMU C27 H33 SING N N 75 
A1IMU O5  H34 SING N N 76 
# 
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 
A1IMU InChI            InChI                1.06  "InChI=1S/C27H34N6O6/c1-28-25(37)22(34)20(15-17-11-12-29-23(17)35)31-24(36)21(14-16-9-10-16)33-13-5-8-19(26(33)38)32-27(39)30-18-6-3-2-4-7-18/h2-8,13,16-17,20-22,34H,9-12,14-15H2,1H3,(H,28,37)(H,29,35)(H,31,36)(H2,30,32,39)/t17-,20+,21?,22+/m1/s1" 
A1IMU InChIKey         InChI                1.06  KZJFPIFYXVQIAO-UGYVGDFNSA-N                                                                                                                                                                                                                             
A1IMU SMILES_CANONICAL CACTVS               3.385 "CNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)N3C=CC=C(NC(=O)Nc4ccccc4)C3=O"                                                                                                                                                                 
A1IMU SMILES           CACTVS               3.385 "CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)N3C=CC=C(NC(=O)Nc4ccccc4)C3=O"                                                                                                                                                                      
A1IMU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)[C@@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)N3C=CC=C(C3=O)NC(=O)Nc4ccccc4)O"                                                                                                                                                                
A1IMU SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)C(C(CC1CCNC1=O)NC(=O)C(CC2CC2)N3C=CC=C(C3=O)NC(=O)Nc4ccccc4)O"                                                                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1IMU 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[2-oxidanylidene-3-(phenylcarbamoylamino)pyridin-1-yl]propanoyl]amino]-~{N}-methyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IMU "Create component" 2024-08-28 PDBE 
A1IMU "Initial release"  2024-09-11 RCSB 
# 
