data_A1AQ8
# 
_chem_comp.id                                    A1AQ8 
_chem_comp.name                                  "(3Z)-3-[(3,5-dimethyl-4-{[(2S)-5-oxooxolane-2-carbonyl]amino}-1H-pyrrol-2-yl)methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H27 F N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-13 
_chem_comp.pdbx_modified_date                    2025-02-14 
_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                        530.547 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AQ8 
_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        9BRI 
_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 
A1AQ8 C10  C1  C 0 1 N N N N N N 42.626 -6.385  3.724  1.385   -0.585 -0.101 C10  A1AQ8 1  
A1AQ8 C16  C2  C 0 1 N N N N N N 43.534 -9.653  8.394  6.668   0.756  -0.523 C16  A1AQ8 2  
A1AQ8 C17  C3  C 0 1 N N S N N N 43.895 -10.758 9.365  8.023   1.199  -1.010 C17  A1AQ8 3  
A1AQ8 C19  C4  C 0 1 N N N N N N 45.876 -10.146 10.538 8.905   2.803  0.366  C19  A1AQ8 4  
A1AQ8 C20  C5  C 0 1 N N N N N N 44.559 -9.934  11.433 9.877   1.643  0.477  C20  A1AQ8 5  
A1AQ8 C21  C6  C 0 1 N N N N N N 43.393 -10.501 10.595 9.133   0.480  -0.216 C21  A1AQ8 6  
A1AQ8 C24  C7  C 0 1 Y N N N N N 44.710 -6.439  6.820  4.632   -2.052 0.335  C24  A1AQ8 7  
A1AQ8 C28  C8  C 0 1 Y N N N N N 41.017 -4.945  2.170  -1.047  -1.388 0.085  C28  A1AQ8 8  
A1AQ8 C29  C9  C 0 1 Y N N N N N 40.801 -5.540  0.875  -1.859  -0.269 0.189  C29  A1AQ8 9  
A1AQ8 C32  C10 C 0 1 N N N N N N 40.920 -8.587  -2.856 -6.393  2.216  2.105  C32  A1AQ8 10 
A1AQ8 C12  C11 C 0 1 Y N N N N N 43.466 -7.914  5.668  3.800   -0.199 -0.592 C12  A1AQ8 11 
A1AQ8 C14  C12 C 0 1 Y N N N N N 44.262 -7.768  6.781  4.975   -0.913 -0.329 C14  A1AQ8 12 
A1AQ8 C31  C13 C 0 1 N N R N N N 41.003 -7.087  -3.114 -6.318  1.772  0.642  C31  A1AQ8 13 
A1AQ8 C33  C14 C 0 1 Y N N N N N 42.325 -6.697  -3.788 -7.700  1.423  0.152  C33  A1AQ8 14 
A1AQ8 C34  C15 C 0 1 Y N N N N N 43.488 -7.441  -3.574 -8.254  0.196  0.466  C34  A1AQ8 15 
A1AQ8 C02  C16 C 0 1 N N N N N N 39.824 -5.615  -1.381 -4.116  0.754  0.418  C02  A1AQ8 16 
A1AQ8 C03  C17 C 0 1 Y N N N N N 39.974 -4.888  -0.018 -3.240  -0.429 0.307  C03  A1AQ8 17 
A1AQ8 C04  C18 C 0 1 Y N N N N N 39.363 -3.718  0.257  -3.793  -1.714 0.319  C04  A1AQ8 18 
A1AQ8 C05  C19 C 0 1 Y N N N N N 39.512 -3.086  1.459  -2.984  -2.823 0.216  C05  A1AQ8 19 
A1AQ8 C06  C20 C 0 1 Y N N N N N 40.393 -3.760  2.448  -1.604  -2.678 0.098  C06  A1AQ8 20 
A1AQ8 C08  C21 C 0 1 N N N N N N 41.469 -4.087  4.349  0.617   -3.023 -0.100 C08  A1AQ8 21 
A1AQ8 C09  C22 C 0 1 N N N N N N 41.856 -5.289  3.527  0.417   -1.569 -0.044 C09  A1AQ8 22 
A1AQ8 C11  C23 C 0 1 Y N N N N N 43.415 -6.669  5.034  2.750   -0.935 -0.062 C11  A1AQ8 23 
A1AQ8 C13  C24 C 0 1 N N N N N N 42.750 -9.203  5.197  3.696   1.123  -1.307 C13  A1AQ8 24 
A1AQ8 C25  C25 C 0 1 N N N N N N 45.641 -5.818  7.891  5.592   -3.111 0.812  C25  A1AQ8 25 
A1AQ8 C35  C26 C 0 1 Y N N N N N 44.682 -7.056  -4.189 -9.521  -0.125 0.017  C35  A1AQ8 26 
A1AQ8 C36  C27 C 0 1 Y N N N N N 44.711 -5.925  -5.004 -10.235 0.782  -0.747 C36  A1AQ8 27 
A1AQ8 C38  C28 C 0 1 Y N N N N N 43.553 -5.178  -5.208 -9.679  2.011  -1.060 C38  A1AQ8 28 
A1AQ8 C39  C29 C 0 1 Y N N N N N 42.360 -5.562  -4.595 -8.414  2.332  -0.606 C39  A1AQ8 29 
A1AQ8 F37  F1  F 0 1 N N N N N N 45.878 -5.542  -5.609 -11.474 0.469  -1.186 F37  A1AQ8 30 
A1AQ8 N07  N1  N 0 1 N N N N N N 40.597 -3.248  3.602  -0.588  -3.612 -0.019 N07  A1AQ8 31 
A1AQ8 N15  N2  N 0 1 N N N N N N 44.594 -8.851  7.746  6.278   -0.524 -0.687 N15  A1AQ8 32 
A1AQ8 N26  N3  N 0 1 Y N N N N N 44.174 -5.789  5.743  3.283   -2.074 0.501  N26  A1AQ8 33 
A1AQ8 N30  N4  N 0 1 N N N N N N 40.995 -6.368  -1.851 -5.449  0.598  0.532  N30  A1AQ8 34 
A1AQ8 O01  O1  O 0 1 N N N N N N 38.820 -5.578  -2.007 -3.634  1.870  0.407  O01  A1AQ8 35 
A1AQ8 O18  O2  O 0 1 N N N N N N 45.478 -10.895 9.527  8.201   2.624  -0.766 O18  A1AQ8 36 
A1AQ8 O22  O3  O 0 1 N N N N N N 46.970 -9.723  10.739 8.786   3.717  1.148  O22  A1AQ8 37 
A1AQ8 O23  O4  O 0 1 N N N N N N 42.390 -9.437  8.152  5.928   1.551  0.017  O23  A1AQ8 38 
A1AQ8 O27  O5  O 0 1 N N N N N N 41.849 -3.889  5.454  1.687   -3.594 -0.209 O27  A1AQ8 39 
A1AQ8 H101 H1  H 0 0 N N N N N N 42.697 -7.106  2.923  1.095   0.453  -0.179 H101 A1AQ8 40 
A1AQ8 H171 H2  H 0 0 N N N N N N 43.514 -11.712 8.973  8.126   0.986  -2.074 H171 A1AQ8 41 
A1AQ8 H202 H3  H 0 0 N N N N N N 44.401 -8.865  11.637 10.807  1.870  -0.045 H202 A1AQ8 42 
A1AQ8 H201 H4  H 0 0 N N N N N N 44.649 -10.479 12.384 10.074  1.406  1.523  H201 A1AQ8 43 
A1AQ8 H212 H5  H 0 0 N N N N N N 43.012 -11.427 11.051 8.702   -0.196 0.522  H212 A1AQ8 44 
A1AQ8 H211 H6  H 0 0 N N N N N N 42.580 -9.764  10.527 9.801   -0.058 -0.889 H211 A1AQ8 45 
A1AQ8 H291 H7  H 0 0 N N N N N N 41.275 -6.474  0.610  -1.425  0.720  0.179  H291 A1AQ8 46 
A1AQ8 H323 H8  H 0 0 N N N N N N 40.926 -9.125  -3.815 -5.394  2.468  2.459  H323 A1AQ8 47 
A1AQ8 H322 H9  H 0 0 N N N N N N 41.783 -8.903  -2.252 -7.039  3.090  2.187  H322 A1AQ8 48 
A1AQ8 H321 H10 H 0 0 N N N N N N 39.990 -8.815  -2.314 -6.799  1.405  2.710  H321 A1AQ8 49 
A1AQ8 H311 H11 H 0 0 N N N N N N 40.160 -6.772  -3.746 -5.912  2.583  0.037  H311 A1AQ8 50 
A1AQ8 H341 H12 H 0 0 N N N N N N 43.464 -8.311  -2.935 -7.697  -0.512 1.061  H341 A1AQ8 51 
A1AQ8 H041 H13 H 0 0 N N N N N N 38.736 -3.266  -0.497 -4.862  -1.837 0.411  H041 A1AQ8 52 
A1AQ8 H051 H14 H 0 0 N N N N N N 39.018 -2.151  1.678  -3.422  -3.810 0.227  H051 A1AQ8 53 
A1AQ8 H132 H15 H 0 0 N N N N N N 43.412 -9.765  4.521  3.689   1.932  -0.576 H132 A1AQ8 54 
A1AQ8 H133 H16 H 0 0 N N N N N N 42.504 -9.825  6.070  4.550   1.243  -1.974 H133 A1AQ8 55 
A1AQ8 H131 H17 H 0 0 N N N N N N 41.825 -8.935  4.665  2.774   1.151  -1.888 H131 A1AQ8 56 
A1AQ8 H253 H18 H 0 0 N N N N N N 46.689 -5.932  7.577  5.990   -2.828 1.786  H253 A1AQ8 57 
A1AQ8 H252 H19 H 0 0 N N N N N N 45.407 -4.749  8.005  5.069   -4.064 0.895  H252 A1AQ8 58 
A1AQ8 H251 H20 H 0 0 N N N N N N 45.488 -6.332  8.852  6.411   -3.207 0.099  H251 A1AQ8 59 
A1AQ8 H351 H21 H 0 0 N N N N N N 45.581 -7.634  -4.033 -9.954  -1.084 0.262  H351 A1AQ8 60 
A1AQ8 H381 H22 H 0 0 N N N N N N 43.579 -4.303  -5.840 -10.235 2.719  -1.656 H381 A1AQ8 61 
A1AQ8 H391 H23 H 0 0 N N N N N N 41.463 -4.979  -4.746 -7.982  3.292  -0.847 H391 A1AQ8 62 
A1AQ8 H071 H24 H 0 0 N N N N N N 40.203 -2.389  3.929  -0.728  -4.572 -0.033 H071 A1AQ8 63 
A1AQ8 H151 H25 H 0 0 N N N N N N 45.552 -9.040  7.960  6.896   -1.176 -1.051 H151 A1AQ8 64 
A1AQ8 H261 H26 H 0 0 N N N N N N 44.316 -4.826  5.514  2.780   -2.774 0.946  H261 A1AQ8 65 
A1AQ8 H301 H27 H 0 0 N N N N N N 41.816 -6.386  -1.281 -5.834  -0.293 0.541  H301 A1AQ8 66 
# 
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 
A1AQ8 C02 O01  DOUB N N 1  
A1AQ8 C04 C03  DOUB Y N 2  
A1AQ8 C05 C04  SING Y N 3  
A1AQ8 C06 C05  DOUB Y N 4  
A1AQ8 C08 N07  SING N N 5  
A1AQ8 C10 C09  DOUB N Z 6  
A1AQ8 C11 C10  SING N N 7  
A1AQ8 C12 C11  DOUB Y N 8  
A1AQ8 C13 C12  SING N N 9  
A1AQ8 C14 C12  SING Y N 10 
A1AQ8 C16 N15  SING N N 11 
A1AQ8 O18 C17  SING N N 12 
A1AQ8 C19 O18  SING N N 13 
A1AQ8 C21 C20  SING N N 14 
A1AQ8 C20 C19  SING N N 15 
A1AQ8 O22 C19  DOUB N N 16 
A1AQ8 C17 C16  SING N N 17 
A1AQ8 O23 C16  DOUB N N 18 
A1AQ8 N15 C14  SING N N 19 
A1AQ8 C24 C14  DOUB Y N 20 
A1AQ8 C25 C24  SING N N 21 
A1AQ8 N26 C24  SING Y N 22 
A1AQ8 C09 C08  SING N N 23 
A1AQ8 O27 C08  DOUB N N 24 
A1AQ8 N07 C06  SING N N 25 
A1AQ8 C28 C06  SING Y N 26 
A1AQ8 C29 C28  DOUB Y N 27 
A1AQ8 C03 C02  SING N N 28 
A1AQ8 N30 C02  SING N N 29 
A1AQ8 C31 N30  SING N N 30 
A1AQ8 C32 C31  SING N N 31 
A1AQ8 C33 C31  SING N N 32 
A1AQ8 C34 C33  DOUB Y N 33 
A1AQ8 C35 C34  SING Y N 34 
A1AQ8 C36 C35  DOUB Y N 35 
A1AQ8 F37 C36  SING N N 36 
A1AQ8 C38 C36  SING Y N 37 
A1AQ8 C39 C38  DOUB Y N 38 
A1AQ8 C03 C29  SING Y N 39 
A1AQ8 C09 C28  SING N N 40 
A1AQ8 C11 N26  SING Y N 41 
A1AQ8 C17 C21  SING N N 42 
A1AQ8 C33 C39  SING Y N 43 
A1AQ8 C10 H101 SING N N 44 
A1AQ8 C17 H171 SING N N 45 
A1AQ8 C20 H202 SING N N 46 
A1AQ8 C20 H201 SING N N 47 
A1AQ8 C21 H212 SING N N 48 
A1AQ8 C21 H211 SING N N 49 
A1AQ8 C29 H291 SING N N 50 
A1AQ8 C32 H323 SING N N 51 
A1AQ8 C32 H322 SING N N 52 
A1AQ8 C32 H321 SING N N 53 
A1AQ8 C31 H311 SING N N 54 
A1AQ8 C34 H341 SING N N 55 
A1AQ8 C04 H041 SING N N 56 
A1AQ8 C05 H051 SING N N 57 
A1AQ8 C13 H132 SING N N 58 
A1AQ8 C13 H133 SING N N 59 
A1AQ8 C13 H131 SING N N 60 
A1AQ8 C25 H253 SING N N 61 
A1AQ8 C25 H252 SING N N 62 
A1AQ8 C25 H251 SING N N 63 
A1AQ8 C35 H351 SING N N 64 
A1AQ8 C38 H381 SING N N 65 
A1AQ8 C39 H391 SING N N 66 
A1AQ8 N07 H071 SING N N 67 
A1AQ8 N15 H151 SING N N 68 
A1AQ8 N26 H261 SING N N 69 
A1AQ8 N30 H301 SING N N 70 
# 
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 
A1AQ8 SMILES           ACDLabs              12.01 "O=C1CCC(O1)C(=O)Nc1c(C)c(/C=C2/c3cc(ccc3NC2=O)C(=O)NC(C)c2ccc(F)cc2)[NH]c1C"                                                                                                                                                            
A1AQ8 InChI            InChI                1.06  "InChI=1S/C29H27FN4O5/c1-14-23(31-16(3)26(14)34-29(38)24-10-11-25(35)39-24)13-21-20-12-18(6-9-22(20)33-28(21)37)27(36)32-15(2)17-4-7-19(30)8-5-17/h4-9,12-13,15,24,31H,10-11H2,1-3H3,(H,32,36)(H,33,37)(H,34,38)/b21-13-/t15-,24+/m1/s1" 
A1AQ8 InChIKey         InChI                1.06  AWKFMJSRWRFQIH-RUGWSOBISA-N                                                                                                                                                                                                              
A1AQ8 SMILES_CANONICAL CACTVS               3.385 "C[C@@H](NC(=O)c1ccc2NC(=O)C(=C/c3[nH]c(C)c(NC(=O)[C@@H]4CCC(=O)O4)c3C)\c2c1)c5ccc(F)cc5"                                                                                                                                                
A1AQ8 SMILES           CACTVS               3.385 "C[CH](NC(=O)c1ccc2NC(=O)C(=Cc3[nH]c(C)c(NC(=O)[CH]4CCC(=O)O4)c3C)c2c1)c5ccc(F)cc5"                                                                                                                                                      
A1AQ8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c([nH]c(c1NC(=O)[C@@H]2CCC(=O)O2)C)/C=C\3/c4cc(ccc4NC3=O)C(=O)N[C@H](C)c5ccc(cc5)F"                                                                                                                                                  
A1AQ8 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c([nH]c(c1NC(=O)C2CCC(=O)O2)C)C=C3c4cc(ccc4NC3=O)C(=O)NC(C)c5ccc(cc5)F"                                                                                                                                                              
# 
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 
A1AQ8 "SYSTEMATIC NAME" ACDLabs              12.01 "(3Z)-3-[(3,5-dimethyl-4-{[(2S)-5-oxooxolane-2-carbonyl]amino}-1H-pyrrol-2-yl)methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide"                            
A1AQ8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{Z})-3-[[3,5-dimethyl-4-[[(2~{S})-5-oxidanylideneoxolan-2-yl]carbonylamino]-1~{H}-pyrrol-2-yl]methylidene]-~{N}-[(1~{R})-1-(4-fluorophenyl)ethyl]-2-oxidanylidene-1~{H}-indole-5-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AQ8 "Create component" 2024-05-13 RCSB 
A1AQ8 "Initial release"  2025-02-19 RCSB 
# 
