data_A1AQ5
# 
_chem_comp.id                                    A1AQ5 
_chem_comp.name                                  "(3Z)-3-{[3,5-dimethyl-4-(2-oxo-2-phenylacetamido)-1H-pyrrol-2-yl]methylidene}-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H28 N4 O4" 
_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                    2025-05-09 
_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                        532.589 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AQ5 
_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        9BRF 
_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 
A1AQ5 C10  C1  C 0 1 N N N N N N 40.065 -4.717  -0.205 -5.014 -1.424 -0.021 C10  A1AQ5 1  
A1AQ5 C13  C2  C 0 1 N N N N N N 39.518 -3.437  -0.031 -5.606 -2.633 0.118  C13  A1AQ5 2  
A1AQ5 C15  C3  C 0 1 N N N N N N 40.333 -3.429  2.265  -3.240 -3.682 0.283  C15  A1AQ5 3  
A1AQ5 C17  C4  C 0 1 N N N N N N 40.731 -5.336  0.842  -3.561 -1.288 -0.016 C17  A1AQ5 4  
A1AQ5 C20  C5  C 0 1 N N N N N N 41.467 -5.041  3.297  -1.251 -2.513 0.169  C20  A1AQ5 5  
A1AQ5 C22  C6  C 0 1 N N N N N N 42.074 -6.197  3.456  -0.293 -1.525 0.062  C22  A1AQ5 6  
A1AQ5 C26  C7  C 0 1 Y N N N N N 43.676 -8.012  6.216  3.306  -1.836 0.083  C26  A1AQ5 7  
A1AQ5 C28  C8  C 0 1 N N N N N N 42.961 -9.147  3.999  2.078  0.225  1.075  C28  A1AQ5 8  
A1AQ5 C01  C9  C 0 1 Y N N N N N 42.921 -5.794  -6.233 -3.304 4.633  0.120  C01  A1AQ5 9  
A1AQ5 C02  C10 C 0 1 Y N N N N N 44.227 -5.815  -5.766 -3.953 5.623  0.834  C02  A1AQ5 10 
A1AQ5 C03  C11 C 0 1 Y N N N N N 44.496 -6.237  -4.473 -5.300 5.500  1.118  C03  A1AQ5 11 
A1AQ5 C04  C12 C 0 1 Y N N N N N 43.458 -6.639  -3.646 -5.999 4.388  0.688  C04  A1AQ5 12 
A1AQ5 C05  C13 C 0 1 Y N N N N N 42.151 -6.616  -4.113 -5.350 3.398  -0.026 C05  A1AQ5 13 
A1AQ5 C06  C14 C 0 1 Y N N N N N 41.883 -6.196  -5.406 -4.004 3.523  -0.315 C06  A1AQ5 14 
A1AQ5 C07  C15 C 0 1 N N R N N N 41.008 -7.057  -3.201 -6.112 2.184  -0.494 C07  A1AQ5 15 
A1AQ5 C09  C16 C 0 1 N N N N N N 39.952 -5.473  -1.530 -5.855 -0.219 -0.189 C09  A1AQ5 16 
A1AQ5 C12  C17 C 0 1 N N N N N N 41.162 -8.548  -2.914 -6.477 2.351  -1.970 C12  A1AQ5 17 
A1AQ5 C14  C18 C 0 1 N N N N N N 39.647 -2.785  1.196  -4.744 -3.864 0.282  C14  A1AQ5 18 
A1AQ5 C16  C19 C 0 1 N N N N N N 40.858 -4.671  2.084  -2.727 -2.368 0.129  C16  A1AQ5 19 
A1AQ5 C19  C20 C 0 1 N N N N N N 41.282 -3.986  4.185  -1.048 -3.963 0.350  C19  A1AQ5 20 
A1AQ5 C23  C21 C 0 1 Y N N N N N 42.739 -6.662  4.740  1.069  -1.873 -0.047 C23  A1AQ5 21 
A1AQ5 C25  C22 C 0 1 Y N N N N N 43.596 -6.727  6.709  2.929  -2.997 -0.522 C25  A1AQ5 22 
A1AQ5 C27  C23 C 0 1 Y N N N N N 43.117 -7.977  4.961  2.145  -1.117 0.393  C27  A1AQ5 23 
A1AQ5 C29  C24 C 0 1 N N N N N N 44.098 -6.311  8.091  3.863  -4.069 -1.021 C29  A1AQ5 24 
A1AQ5 C31  C25 C 0 1 N N N N N N 43.339 -10.070 7.563  5.030  -0.192 0.030  C31  A1AQ5 25 
A1AQ5 C32  C26 C 0 1 N N N N N N 43.936 -11.175 8.412  6.451  0.208  0.249  C32  A1AQ5 26 
A1AQ5 C34  C27 C 0 1 Y N N N N N 44.203 -10.801 9.876  6.868  1.602  0.010  C34  A1AQ5 27 
A1AQ5 C35  C28 C 0 1 Y N N N N N 43.362 -11.258 10.883 8.219  1.955  0.089  C35  A1AQ5 28 
A1AQ5 C37  C29 C 0 1 Y N N N N N 43.604 -10.906 12.201 8.602  3.260  -0.135 C37  A1AQ5 29 
A1AQ5 C38  C30 C 0 1 Y N N N N N 44.676 -10.087 12.517 7.652  4.221  -0.438 C38  A1AQ5 30 
A1AQ5 C39  C31 C 0 1 Y N N N N N 45.511 -9.620  11.513 6.313  3.880  -0.518 C39  A1AQ5 31 
A1AQ5 C40  C32 C 0 1 Y N N N N N 45.270 -9.973  10.193 5.915  2.578  -0.302 C40  A1AQ5 32 
A1AQ5 N08  N1  N 0 1 N N N N N N 41.061 -6.314  -1.954 -5.279 0.991  -0.329 N08  A1AQ5 33 
A1AQ5 N18  N2  N 0 1 N N N N N N 40.600 -3.027  3.548  -2.259 -4.539 0.403  N18  A1AQ5 34 
A1AQ5 N24  N3  N 0 1 Y N N N N N 43.036 -5.955  5.810  1.573  -3.029 -0.603 N24  A1AQ5 35 
A1AQ5 N30  N4  N 0 1 N N N N N N 44.233 -9.103  6.973  4.624  -1.436 0.355  N30  A1AQ5 36 
A1AQ5 O11  O1  O 0 1 N N N N N N 38.968 -5.381  -2.186 -7.067 -0.320 -0.200 O11  A1AQ5 37 
A1AQ5 O21  O2  O 0 1 N N N N N N 41.655 -3.930  5.307  0.026  -4.535 0.437  O21  A1AQ5 38 
A1AQ5 O33  O3  O 0 1 N N N N N N 42.166 -9.989  7.409  4.241  0.601  -0.440 O33  A1AQ5 39 
A1AQ5 O36  O4  O 0 1 N N N N N N 44.177 -12.241 7.971  7.262  -0.613 0.622  O36  A1AQ5 40 
A1AQ5 H131 H1  H 0 0 N N N N N N 38.997 -2.956  -0.846 -6.683 -2.718 0.113  H131 A1AQ5 41 
A1AQ5 H171 H2  H 0 0 N N N N N N 41.151 -6.322  0.710  -3.128 -0.306 -0.131 H171 A1AQ5 42 
A1AQ5 H221 H3  H 0 0 N N N N N N 42.102 -6.867  2.609  -0.587 -0.486 0.062  H221 A1AQ5 43 
A1AQ5 H281 H4  H 0 0 N N N N N N 41.991 -9.636  4.170  2.006  1.011  0.323  H281 A1AQ5 44 
A1AQ5 H283 H5  H 0 0 N N N N N N 43.009 -8.779  2.963  1.201  0.260  1.722  H283 A1AQ5 45 
A1AQ5 H282 H6  H 0 0 N N N N N N 43.771 -9.871  4.168  2.977  0.375  1.673  H282 A1AQ5 46 
A1AQ5 H011 H7  H 0 0 N N N N N N 42.713 -5.465  -7.240 -2.252 4.728  -0.102 H011 A1AQ5 47 
A1AQ5 H021 H8  H 0 0 N N N N N N 45.035 -5.502  -6.410 -3.407 6.492  1.170  H021 A1AQ5 48 
A1AQ5 H031 H9  H 0 0 N N N N N N 45.513 -6.253  -4.110 -5.807 6.274  1.676  H031 A1AQ5 49 
A1AQ5 H041 H10 H 0 0 N N N N N N 43.666 -6.970  -2.639 -7.051 4.292  0.911  H041 A1AQ5 50 
A1AQ5 H061 H11 H 0 0 N N N N N N 40.866 -6.182  -5.770 -3.497 2.749  -0.872 H061 A1AQ5 51 
A1AQ5 H071 H12 H 0 0 N N N N N N 40.049 -6.882  -3.710 -7.022 2.077  0.096  H071 A1AQ5 52 
A1AQ5 H123 H13 H 0 0 N N N N N N 40.345 -8.882  -2.257 -7.028 1.473  -2.309 H123 A1AQ5 53 
A1AQ5 H122 H14 H 0 0 N N N N N N 41.125 -9.109  -3.859 -7.097 3.239  -2.094 H122 A1AQ5 54 
A1AQ5 H121 H15 H 0 0 N N N N N N 42.127 -8.728  -2.419 -5.567 2.458  -2.560 H121 A1AQ5 55 
A1AQ5 H141 H16 H 0 0 N N N N N N 40.174 -1.839  1.002  -5.021 -4.340 1.222  H141 A1AQ5 56 
A1AQ5 H1   H17 H 0 1 N N N N N N 38.629 -2.571  1.553  -4.994 -4.555 -0.522 H1   A1AQ5 57 
A1AQ5 H291 H18 H 0 0 N N N N N N 43.286 -6.422  8.825  3.976  -4.837 -0.257 H291 A1AQ5 58 
A1AQ5 H293 H19 H 0 0 N N N N N N 44.945 -6.951  8.381  3.452  -4.516 -1.927 H293 A1AQ5 59 
A1AQ5 H292 H20 H 0 0 N N N N N N 44.425 -5.261  8.062  4.836  -3.630 -1.242 H292 A1AQ5 60 
A1AQ5 H351 H21 H 0 0 N N N N N N 42.519 -11.888 10.638 8.961  1.206  0.326  H351 A1AQ5 61 
A1AQ5 H371 H22 H 0 0 N N N N N N 42.956 -11.271 12.984 9.645  3.534  -0.074 H371 A1AQ5 62 
A1AQ5 H381 H23 H 0 0 N N N N N N 44.861 -9.812  13.545 7.958  5.242  -0.612 H381 A1AQ5 63 
A1AQ5 H391 H24 H 0 0 N N N N N N 46.348 -8.983  11.758 5.578  4.636  -0.754 H391 A1AQ5 64 
A1AQ5 H401 H25 H 0 0 N N N N N N 45.915 -9.602  9.410  4.870  2.314  -0.365 H401 A1AQ5 65 
A1AQ5 H081 H26 H 0 0 N N N N N N 41.875 -6.382  -1.376 -4.312 1.071  -0.320 H081 A1AQ5 66 
A1AQ5 H2   H27 H 0 1 N N N N N N 42.861 -4.977  5.920  1.047  -3.745 -0.993 H2   A1AQ5 67 
A1AQ5 H301 H28 H 0 0 N N N N N N 45.223 -9.189  7.088  5.241  -2.053 0.776  H301 A1AQ5 68 
# 
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 
A1AQ5 C01 C02  DOUB Y N 1  
A1AQ5 C02 C03  SING Y N 2  
A1AQ5 C03 C04  DOUB Y N 3  
A1AQ5 C04 C05  SING Y N 4  
A1AQ5 C05 C06  DOUB Y N 5  
A1AQ5 C06 C01  SING Y N 6  
A1AQ5 C05 C07  SING N N 7  
A1AQ5 C07 N08  SING N N 8  
A1AQ5 N08 C09  SING N N 9  
A1AQ5 C09 C10  SING N N 10 
A1AQ5 C09 O11  DOUB N N 11 
A1AQ5 C07 C12  SING N N 12 
A1AQ5 C10 C13  DOUB N N 13 
A1AQ5 C13 C14  SING N N 14 
A1AQ5 C14 C15  SING N N 15 
A1AQ5 C15 C16  SING N N 16 
A1AQ5 C16 C17  DOUB N N 17 
A1AQ5 C17 C10  SING N N 18 
A1AQ5 C15 N18  DOUB N N 19 
A1AQ5 N18 C19  SING N N 20 
A1AQ5 C19 C20  SING N N 21 
A1AQ5 C20 C16  SING N N 22 
A1AQ5 C19 O21  DOUB N N 23 
A1AQ5 C20 C22  DOUB N Z 24 
A1AQ5 C22 C23  SING N N 25 
A1AQ5 C23 N24  SING Y N 26 
A1AQ5 N24 C25  SING Y N 27 
A1AQ5 C25 C26  DOUB Y N 28 
A1AQ5 C26 C27  SING Y N 29 
A1AQ5 C27 C23  DOUB Y N 30 
A1AQ5 C27 C28  SING N N 31 
A1AQ5 C25 C29  SING N N 32 
A1AQ5 C26 N30  SING N N 33 
A1AQ5 N30 C31  SING N N 34 
A1AQ5 C31 C32  SING N N 35 
A1AQ5 C31 O33  DOUB N N 36 
A1AQ5 C32 C34  SING N N 37 
A1AQ5 C34 C35  DOUB Y N 38 
A1AQ5 C32 O36  DOUB N N 39 
A1AQ5 C35 C37  SING Y N 40 
A1AQ5 C37 C38  DOUB Y N 41 
A1AQ5 C38 C39  SING Y N 42 
A1AQ5 C39 C40  DOUB Y N 43 
A1AQ5 C40 C34  SING Y N 44 
A1AQ5 C13 H131 SING N N 45 
A1AQ5 C17 H171 SING N N 46 
A1AQ5 C22 H221 SING N N 47 
A1AQ5 C28 H281 SING N N 48 
A1AQ5 C28 H283 SING N N 49 
A1AQ5 C28 H282 SING N N 50 
A1AQ5 C01 H011 SING N N 51 
A1AQ5 C02 H021 SING N N 52 
A1AQ5 C03 H031 SING N N 53 
A1AQ5 C04 H041 SING N N 54 
A1AQ5 C06 H061 SING N N 55 
A1AQ5 C07 H071 SING N N 56 
A1AQ5 C12 H123 SING N N 57 
A1AQ5 C12 H122 SING N N 58 
A1AQ5 C12 H121 SING N N 59 
A1AQ5 C14 H141 SING N N 60 
A1AQ5 C14 H1   SING N N 61 
A1AQ5 C29 H291 SING N N 62 
A1AQ5 C29 H293 SING N N 63 
A1AQ5 C29 H292 SING N N 64 
A1AQ5 C35 H351 SING N N 65 
A1AQ5 C37 H371 SING N N 66 
A1AQ5 C38 H381 SING N N 67 
A1AQ5 C39 H391 SING N N 68 
A1AQ5 C40 H401 SING N N 69 
A1AQ5 N08 H081 SING N N 70 
A1AQ5 N24 H2   SING N N 71 
A1AQ5 N30 H301 SING N N 72 
# 
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 
A1AQ5 SMILES           ACDLabs              12.01 "O=C(Nc1c(C)c(\C=C2\C3=CC(=CCC3=NC2=O)C(=O)NC(C)c2ccccc2)[NH]c1C)C(=O)c1ccccc1"                                                                                                                                          
A1AQ5 InChI            InChI                1.06  "InChI=1S/C32H28N4O4/c1-18-27(33-20(3)28(18)36-32(40)29(37)22-12-8-5-9-13-22)17-25-24-16-23(14-15-26(24)35-31(25)39)30(38)34-19(2)21-10-6-4-7-11-21/h4-14,16-17,19,33H,15H2,1-3H3,(H,34,38)(H,36,40)/b25-17-/t19-/m1/s1" 
A1AQ5 InChIKey         InChI                1.06  LYBBCQSHMUMOJF-DWGAWOTKSA-N                                                                                                                                                                                              
A1AQ5 SMILES_CANONICAL CACTVS               3.385 "C[C@@H](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(NC(=O)C(=O)c4ccccc4)c3C)/C2=C1)c5ccccc5"                                                                                                                                   
A1AQ5 SMILES           CACTVS               3.385 "C[CH](NC(=O)C1=CCC2=NC(=O)C(=Cc3[nH]c(C)c(NC(=O)C(=O)c4ccccc4)c3C)C2=C1)c5ccccc5"                                                                                                                                       
A1AQ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c([nH]c(c1NC(=O)C(=O)c2ccccc2)C)/C=C\3/C4=CC(=CCC4=NC3=O)C(=O)N[C@H](C)c5ccccc5"                                                                                                                                     
A1AQ5 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c([nH]c(c1NC(=O)C(=O)c2ccccc2)C)C=C3C4=CC(=CCC4=NC3=O)C(=O)NC(C)c5ccccc5"                                                                                                                                            
# 
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 
A1AQ5 "SYSTEMATIC NAME" ACDLabs              12.01 "(3Z)-3-{[3,5-dimethyl-4-(2-oxo-2-phenylacetamido)-1H-pyrrol-2-yl]methylidene}-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-carboxamide"                               
A1AQ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{Z})-3-[[3,5-dimethyl-4-[(2-oxidanylidene-2-phenyl-ethanoyl)amino]-1~{H}-pyrrol-2-yl]methylidene]-2-oxidanylidene-~{N}-[(1~{R})-1-phenylethyl]-7~{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 
A1AQ5 "Create component" 2024-05-13 RCSB 
A1AQ5 "Initial release"  2025-05-14 RCSB 
# 
