data_A1A9B
# 
_chem_comp.id                                    A1A9B 
_chem_comp.name                                  "(10S,11R,12S,15S,18S)-15-(2-amino-2-oxoethyl)-10,11,23-trihydroxy-18-{[(3R)-3-methyl-2-oxopentanoyl]amino}-9,14,17-trioxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0(2,7).0(6,10)]tetracosa-1(24),2,4,6,20,22-hexaene-12-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H38 N6 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-23 
_chem_comp.pdbx_modified_date                    2025-03-14 
_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                        678.689 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A9B 
_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        9AW6 
_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 
A1A9B C10  C1  C 0 1 N N S N N N 58.306 -133.749 33.775 1.883  -1.337 2.535  C10  A1A9B 1  
A1A9B C13  C2  C 0 1 Y N N N N N 57.084 -134.558 36.787 2.606  -1.411 -0.175 C13  A1A9B 2  
A1A9B C15  C3  C 0 1 Y N N N N N 55.143 -135.949 37.190 3.605  -2.625 -2.009 C15  A1A9B 3  
A1A9B C17  C4  C 0 1 Y N N N N N 55.255 -134.567 35.203 4.217  -3.135 0.252  C17  A1A9B 4  
A1A9B C20  C5  C 0 1 Y N N N N N 58.195 -136.839 38.823 0.751  -0.219 -2.085 C20  A1A9B 5  
A1A9B C21  C6  C 0 1 Y N N N N N 58.807 -137.274 39.992 0.102  0.658  -2.946 C21  A1A9B 6  
A1A9B C22  C7  C 0 1 Y N N N N N 58.265 -136.890 41.243 0.619  0.937  -4.189 C22  A1A9B 7  
A1A9B C24  C8  C 0 1 Y N N N N N 56.526 -135.598 40.115 2.485  -0.496 -3.746 C24  A1A9B 8  
A1A9B C26  C9  C 0 1 N N R N N N 61.460 -137.717 40.030 -0.964 2.617  -1.814 C26  A1A9B 9  
A1A9B C01  C10 C 0 1 N N N N N N 60.018 -137.702 31.074 -5.119 -3.541 1.216  C01  A1A9B 10 
A1A9B C02  C11 C 0 1 N N N N N N 58.519 -137.952 30.791 -3.691 -3.406 0.684  C02  A1A9B 11 
A1A9B C03  C12 C 0 1 N N R N N N 57.934 -136.922 29.817 -2.722 -3.250 1.858  C03  A1A9B 12 
A1A9B C04  C13 C 0 1 N N N N N N 56.957 -137.617 28.869 -2.723 -4.531 2.693  C04  A1A9B 13 
A1A9B C05  C14 C 0 1 N N N N N N 57.195 -135.837 30.606 -1.333 -2.994 1.332  C05  A1A9B 14 
A1A9B C07  C15 C 0 1 N N N N N N 57.985 -134.855 31.509 -0.338 -2.274 2.176  C07  A1A9B 15 
A1A9B C11  C16 C 0 1 N N N N N N 57.294 -133.089 34.720 3.289  -1.826 2.184  C11  A1A9B 16 
A1A9B C12  C17 C 0 1 Y N N N N N 56.514 -134.102 35.604 3.374  -2.137 0.712  C12  A1A9B 17 
A1A9B C14  C18 C 0 1 Y N N N N N 56.413 -135.500 37.567 2.734  -1.639 -1.548 C14  A1A9B 18 
A1A9B C16  C19 C 0 1 Y N N N N N 54.568 -135.489 36.000 4.333  -3.382 -1.103 C16  A1A9B 19 
A1A9B C19  C20 C 0 1 Y N N N N N 57.068 -135.964 38.885 1.977  -0.776 -2.482 C19  A1A9B 20 
A1A9B C23  C21 C 0 1 Y N N N N N 57.127 -136.059 41.296 1.811  0.360  -4.594 C23  A1A9B 21 
A1A9B C25  C22 C 0 1 N N S N N N 60.080 -138.217 39.491 -1.125 1.144  -2.207 C25  A1A9B 22 
A1A9B C27  C23 C 0 1 N N S N N N 61.819 -136.245 39.747 -1.337 2.786  -0.340 C27  A1A9B 23 
A1A9B C29  C24 C 0 1 N N N N N N 61.186 -134.778 37.701 -0.320 2.549  1.836  C29  A1A9B 24 
A1A9B C31  C25 C 0 1 N N S N N N 61.362 -134.550 36.185 0.857  2.320  2.746  C31  A1A9B 25 
A1A9B C33  C26 C 0 1 N N N N N N 59.465 -134.482 34.490 1.762  0.144  2.292  C33  A1A9B 26 
A1A9B C35  C27 C 0 1 N N N N N N 62.632 -133.719 36.015 2.145  2.736  2.033  C35  A1A9B 27 
A1A9B C36  C28 C 0 1 N N N N N N 63.032 -133.259 34.595 2.237  4.240  1.998  C36  A1A9B 28 
A1A9B C39  C29 C 0 1 N N N N N N 63.258 -136.030 40.214 -2.452 1.834  0.011  C39  A1A9B 29 
A1A9B C42  C30 C 0 1 N N N N N N 62.602 -134.294 41.995 -4.337 0.540  -0.622 C42  A1A9B 30 
A1A9B C43  C31 C 0 1 N N N N N N 63.079 -133.156 42.522 -5.221 0.192  -1.538 C43  A1A9B 31 
A1A9B C44  C32 C 0 1 N N N N N N 64.578 -132.884 42.290 -5.168 0.812  -2.910 C44  A1A9B 32 
A1A9B C46  C33 C 0 1 N N N N N N 59.960 -138.117 37.919 -1.167 0.275  -0.965 C46  A1A9B 33 
A1A9B N09  N1  N 0 1 N N N N N N 57.580 -134.672 32.914 0.905  -2.045 1.705  N09  A1A9B 34 
A1A9B N28  N2  N 0 1 N N N N N N 61.881 -135.939 38.314 -0.147 2.488  0.485  N28  A1A9B 35 
A1A9B N32  N3  N 0 1 N N N N N N 60.256 -133.822 35.565 0.923  0.877  3.091  N32  A1A9B 36 
A1A9B N38  N4  N 0 1 N N N N N N 64.428 -132.932 34.293 3.295  4.837  1.415  N38  A1A9B 37 
A1A9B N41  N5  N 0 1 N N N N N N 63.623 -135.077 41.292 -3.355 1.479  -0.924 N41  A1A9B 38 
A1A9B N48  N6  N 0 1 N N N N N N 58.914 -137.343 37.857 0.001  -0.389 -0.923 N48  A1A9B 39 
A1A9B O06  O1  O 0 1 N N N N N N 56.013 -135.742 30.523 -1.027 -3.372 0.226  O06  A1A9B 40 
A1A9B O08  O2  O 0 1 N N N N N N 58.916 -134.259 31.072 -0.645 -1.894 3.286  O08  A1A9B 41 
A1A9B O18  O3  O 0 1 N N N N N N 54.449 -136.878 37.991 3.740  -2.844 -3.343 O18  A1A9B 42 
A1A9B O30  O4  O 0 1 N N N N N N 60.533 -134.037 38.359 -1.415 2.787  2.301  O30  A1A9B 43 
A1A9B O34  O5  O 0 1 N N N N N N 59.743 -135.591 34.162 2.394  0.678  1.406  O34  A1A9B 44 
A1A9B O37  O6  O 0 1 N N N N N N 62.201 -133.161 33.752 1.359  4.912  2.495  O37  A1A9B 45 
A1A9B O40  O7  O 0 1 N N N N N N 64.126 -136.637 39.679 -2.536 1.388  1.136  O40  A1A9B 46 
A1A9B O45  O8  O 0 1 N N N N N N 61.481 -137.916 41.407 0.393  3.019  -2.014 O45  A1A9B 47 
A1A9B O47  O9  O 0 1 N N N N N N 60.618 -138.599 37.052 -2.076 0.196  -0.166 O47  A1A9B 48 
A1A9B O49  O10 O 0 1 N N N N N N 59.901 -139.415 39.861 -2.293 0.983  -3.006 O49  A1A9B 49 
A1A9B H101 H1  H 0 0 N N N N N N 58.748 -132.958 33.151 1.682  -1.547 3.586  H101 A1A9B 50 
A1A9B H131 H2  H 0 0 N N N N N N 58.046 -134.183 37.102 1.910  -0.671 0.189  H131 A1A9B 51 
A1A9B H171 H3  H 0 0 N N N N N N 54.816 -134.215 34.281 4.789  -3.722 0.955  H171 A1A9B 52 
A1A9B H221 H4  H 0 0 N N N N N N 58.724 -137.234 42.158 0.094  1.608  -4.852 H221 A1A9B 53 
A1A9B H241 H5  H 0 0 N N N N N N 55.652 -134.966 40.159 3.411  -0.949 -4.065 H241 A1A9B 54 
A1A9B H261 H6  H 0 0 N N N N N N 62.236 -138.340 39.561 -1.621 3.232  -2.429 H261 A1A9B 55 
A1A9B H013 H7  H 0 0 N N N N N N 60.391 -138.463 31.775 -5.380 -2.650 1.787  H013 A1A9B 56 
A1A9B H011 H8  H 0 0 N N N N N N 60.584 -137.762 30.133 -5.810 -3.652 0.380  H011 A1A9B 57 
A1A9B H012 H9  H 0 0 N N N N N N 60.146 -136.703 31.516 -5.185 -4.417 1.861  H012 A1A9B 58 
A1A9B H021 H10 H 0 0 N N N N N N 58.403 -138.956 30.357 -3.430 -4.297 0.113  H021 A1A9B 59 
A1A9B H022 H11 H 0 0 N N N N N N 57.965 -137.897 31.740 -3.625 -2.529 0.039  H022 A1A9B 60 
A1A9B H031 H12 H 0 0 N N N N N N 58.748 -136.464 29.236 -3.036 -2.411 2.479  H031 A1A9B 61 
A1A9B H042 H13 H 0 0 N N N N N N 56.536 -136.879 28.170 -2.409 -5.370 2.072  H042 A1A9B 62 
A1A9B H043 H14 H 0 0 N N N N N N 57.487 -138.397 28.304 -2.033 -4.420 3.530  H043 A1A9B 63 
A1A9B H041 H15 H 0 0 N N N N N N 56.144 -138.075 29.452 -3.728 -4.716 3.074  H041 A1A9B 64 
A1A9B H111 H16 H 0 0 N N N N N N 57.836 -132.396 35.381 4.014  -1.050 2.432  H111 A1A9B 65 
A1A9B H112 H17 H 0 0 N N N N N N 56.569 -132.526 34.114 3.513  -2.726 2.756  H112 A1A9B 66 
A1A9B H161 H18 H 0 0 N N N N N N 53.595 -135.845 35.697 4.988  -4.164 -1.456 H161 A1A9B 67 
A1A9B H231 H19 H 0 0 N N N N N N 56.715 -135.775 42.253 2.213  0.578  -5.573 H231 A1A9B 68 
A1A9B H271 H20 H 0 0 N N N N N N 61.131 -135.570 40.278 -1.661 3.811  -0.160 H271 A1A9B 69 
A1A9B H311 H21 H 0 0 N N N N N N 61.498 -135.523 35.690 0.735  2.908  3.656  H311 A1A9B 70 
A1A9B H352 H22 H 0 0 N N N N N N 62.511 -132.813 36.627 3.004  2.332  2.569  H352 A1A9B 71 
A1A9B H351 H23 H 0 0 N N N N N N 63.466 -134.318 36.409 2.138  2.349  1.014  H351 A1A9B 72 
A1A9B H421 H24 H 0 0 N N N N N N 61.570 -134.602 42.080 -4.375 0.095  0.362  H421 A1A9B 73 
A1A9B H431 H25 H 0 0 N N N N N N 62.451 -132.473 43.075 -5.983 -0.537 -1.303 H431 A1A9B 74 
A1A9B H443 H26 H 0 0 N N N N N N 64.856 -131.931 42.763 -5.971 0.405  -3.524 H443 A1A9B 75 
A1A9B H442 H27 H 0 0 N N N N N N 65.171 -133.699 42.731 -5.287 1.892  -2.826 H442 A1A9B 76 
A1A9B H441 H28 H 0 0 N N N N N N 64.778 -132.829 41.210 -4.207 0.587  -3.373 H441 A1A9B 77 
A1A9B H091 H29 H 0 0 N N N N N N 56.802 -135.184 33.278 1.151  -2.349 0.818  H091 A1A9B 78 
A1A9B H281 H30 H 0 0 N N N N N N 62.417 -136.541 37.721 0.709  2.262  0.088  H281 A1A9B 79 
A1A9B H321 H31 H 0 0 N N N N N N 60.034 -132.893 35.859 0.417  0.487  3.821  H321 A1A9B 80 
A1A9B H382 H32 H 0 0 N N N N N N 64.683 -132.626 33.376 3.998  4.299  1.018  H382 A1A9B 81 
A1A9B H381 H33 H 0 0 N N N N N N 65.126 -133.015 35.004 3.355  5.805  1.393  H381 A1A9B 82 
A1A9B H411 H34 H 0 0 N N N N N N 64.584 -134.967 41.544 -3.321 1.878  -1.807 H411 A1A9B 83 
A1A9B H481 H35 H 0 0 N N N N N N 58.618 -137.099 36.933 0.290  -0.927 -0.169 H481 A1A9B 84 
A1A9B H181 H36 H 0 0 N N N N N N 54.970 -137.088 38.757 4.434  -2.315 -3.760 H181 A1A9B 85 
A1A9B H451 H37 H 0 0 N N N N N N 61.262 -138.820 41.600 0.567  3.942  -1.786 H451 A1A9B 86 
A1A9B H491 H38 H 0 0 N N N N N N 60.632 -139.949 39.572 -2.454 0.072  -3.289 H491 A1A9B 87 
# 
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 
A1A9B C02 C01  SING N N 1  
A1A9B C03 C02  SING N N 2  
A1A9B C04 C03  SING N N 3  
A1A9B C05 C03  SING N N 4  
A1A9B O06 C05  DOUB N N 5  
A1A9B C07 C05  SING N N 6  
A1A9B O08 C07  DOUB N N 7  
A1A9B N09 C07  SING N N 8  
A1A9B C10 N09  SING N N 9  
A1A9B C11 C10  SING N N 10 
A1A9B C12 C11  SING N N 11 
A1A9B C13 C12  DOUB Y N 12 
A1A9B C14 C13  SING Y N 13 
A1A9B C17 C16  DOUB Y N 14 
A1A9B C16 C15  SING Y N 15 
A1A9B O18 C15  SING N N 16 
A1A9B C15 C14  DOUB Y N 17 
A1A9B C19 C14  SING N N 18 
A1A9B C20 C19  DOUB Y N 19 
A1A9B C21 C20  SING Y N 20 
A1A9B C23 C22  SING Y N 21 
A1A9B C24 C23  DOUB Y N 22 
A1A9B C22 C21  DOUB Y N 23 
A1A9B C25 C21  SING N N 24 
A1A9B C29 N28  SING N N 25 
A1A9B O30 C29  DOUB N N 26 
A1A9B C31 C29  SING N N 27 
A1A9B C33 N32  SING N N 28 
A1A9B O34 C33  DOUB N N 29 
A1A9B N32 C31  SING N N 30 
A1A9B C35 C31  SING N N 31 
A1A9B C36 C35  SING N N 32 
A1A9B O37 C36  DOUB N N 33 
A1A9B N38 C36  SING N N 34 
A1A9B N28 C27  SING N N 35 
A1A9B C39 C27  SING N N 36 
A1A9B O40 C39  DOUB N N 37 
A1A9B N41 C39  SING N N 38 
A1A9B C42 N41  SING N N 39 
A1A9B C43 C42  DOUB N Z 40 
A1A9B C44 C43  SING N N 41 
A1A9B C27 C26  SING N N 42 
A1A9B O45 C26  SING N N 43 
A1A9B C26 C25  SING N N 44 
A1A9B O47 C46  DOUB N N 45 
A1A9B N48 C46  SING N N 46 
A1A9B C46 C25  SING N N 47 
A1A9B O49 C25  SING N N 48 
A1A9B C10 C33  SING N N 49 
A1A9B C12 C17  SING Y N 50 
A1A9B C19 C24  SING Y N 51 
A1A9B C20 N48  SING N N 52 
A1A9B C10 H101 SING N N 53 
A1A9B C13 H131 SING N N 54 
A1A9B C17 H171 SING N N 55 
A1A9B C22 H221 SING N N 56 
A1A9B C24 H241 SING N N 57 
A1A9B C26 H261 SING N N 58 
A1A9B C01 H013 SING N N 59 
A1A9B C01 H011 SING N N 60 
A1A9B C01 H012 SING N N 61 
A1A9B C02 H021 SING N N 62 
A1A9B C02 H022 SING N N 63 
A1A9B C03 H031 SING N N 64 
A1A9B C04 H042 SING N N 65 
A1A9B C04 H043 SING N N 66 
A1A9B C04 H041 SING N N 67 
A1A9B C11 H111 SING N N 68 
A1A9B C11 H112 SING N N 69 
A1A9B C16 H161 SING N N 70 
A1A9B C23 H231 SING N N 71 
A1A9B C27 H271 SING N N 72 
A1A9B C31 H311 SING N N 73 
A1A9B C35 H352 SING N N 74 
A1A9B C35 H351 SING N N 75 
A1A9B C42 H421 SING N N 76 
A1A9B C43 H431 SING N N 77 
A1A9B C44 H443 SING N N 78 
A1A9B C44 H442 SING N N 79 
A1A9B C44 H441 SING N N 80 
A1A9B N09 H091 SING N N 81 
A1A9B N28 H281 SING N N 82 
A1A9B N32 H321 SING N N 83 
A1A9B N38 H382 SING N N 84 
A1A9B N38 H381 SING N N 85 
A1A9B N41 H411 SING N N 86 
A1A9B N48 H481 SING N N 87 
A1A9B O18 H181 SING N N 88 
A1A9B O45 H451 SING N N 89 
A1A9B O49 H491 SING N N 90 
# 
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 
A1A9B InChI            InChI                1.06  "InChI=1S/C33H38N6O10/c1-4-11-35-30(46)25-27(43)33(49)19-8-6-7-17(24(19)39-32(33)48)18-12-16(9-10-22(18)40)13-20(37-31(47)26(42)15(3)5-2)28(44)36-21(14-23(34)41)29(45)38-25/h4,6-12,15,20-21,25,27,40,43,49H,5,13-14H2,1-3H3,(H2,34,41)(H,35,46)(H,36,44)(H,37,47)(H,38,45)(H,39,48)/b11-4-/t15-,20+,21+,25+,27-,33+/m1/s1" 
A1A9B InChIKey         InChI                1.06  ZIAXNZCTODBCKW-NKGUOCGVSA-N                                                                                                                                                                                                                                                                                                  
A1A9B SMILES_CANONICAL CACTVS               3.385 "CC[C@@H](C)C(=O)C(=O)N[C@H]1Cc2ccc(O)c(c2)c3cccc4c3NC(=O)[C@@]4(O)[C@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N\C=C/C"                                                                                                                                                                                                     
A1A9B SMILES           CACTVS               3.385 "CC[CH](C)C(=O)C(=O)N[CH]1Cc2ccc(O)c(c2)c3cccc4c3NC(=O)[C]4(O)[CH](O)[CH](NC(=O)[CH](CC(N)=O)NC1=O)C(=O)NC=CC"                                                                                                                                                                                                               
A1A9B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@@H](C)C(=O)C(=O)N[C@H]1Cc2ccc(c(c2)-c3cccc4c3NC(=O)[C@]4([C@@H]([C@H](NC(=O)[C@@H](NC1=O)CC(=O)N)C(=O)N/C=C\C)O)O)O"                                                                                                                                                                                                   
A1A9B SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(C)C(=O)C(=O)NC1Cc2ccc(c(c2)-c3cccc4c3NC(=O)C4(C(C(NC(=O)C(NC1=O)CC(=O)N)C(=O)NC=CC)O)O)O"                                                                                                                                                                                                                               
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A9B "Create component" 2024-09-23 RCSB 
A1A9B "Initial release"  2025-03-19 RCSB 
# 
