data_A1AQ7
# 
_chem_comp.id                                    A1AQ7 
_chem_comp.name                                  "(3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-({4-[(furan-3-carbonyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl}methylidene)-2-oxo-3,7-dihydro-2H-indole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H25 F 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                    2025-02-14 
_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                        512.532 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AQ7 
_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        9BRH 
_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 
A1AQ7 C10  C1  C 0 1 N N N N N N 40.141 -4.508  -0.047 -3.992 -2.316 0.077  C10  A1AQ7 1  
A1AQ7 C13  C2  C 0 1 N N N N N N 39.601 -3.245  0.217  -4.278 -3.618 0.309  C13  A1AQ7 2  
A1AQ7 C15  C3  C 0 1 N N N N N N 40.480 -3.373  2.478  -1.729 -4.066 0.463  C15  A1AQ7 3  
A1AQ7 C17  C4  C 0 1 N N N N N N 40.846 -5.190  0.940  -2.612 -1.842 0.028  C17  A1AQ7 4  
A1AQ7 C20  C5  C 0 1 N N N N N N 41.651 -5.029  3.395  -0.075 -2.473 0.216  C20  A1AQ7 5  
A1AQ7 C22  C6  C 0 1 N N N N N N 42.268 -6.199  3.481  0.619  -1.296 0.019  C22  A1AQ7 6  
A1AQ7 C26  C7  C 0 1 Y N N N N N 44.049 -8.054  6.143  4.189  -0.746 -0.034 C26  A1AQ7 7  
A1AQ7 C28  C8  C 0 1 N N N N N N 43.347 -9.163  3.900  2.518  1.027  0.862  C28  A1AQ7 8  
A1AQ7 C01  C9  C 0 1 Y N N N N N 43.683 -7.246  -3.809 -3.763 3.967  -0.206 C01  A1AQ7 9  
A1AQ7 C02  C10 C 0 1 Y N N N N N 43.666 -6.555  -5.009 -4.618 4.824  0.467  C02  A1AQ7 10 
A1AQ7 C03  C11 C 0 1 Y N N N N N 42.470 -6.073  -5.513 -5.895 4.406  0.800  C03  A1AQ7 11 
A1AQ7 C04  C12 C 0 1 Y N N N N N 41.290 -6.280  -4.819 -6.315 3.134  0.461  C04  A1AQ7 12 
A1AQ7 C05  C13 C 0 1 Y N N N N N 41.307 -6.972  -3.621 -5.462 2.280  -0.212 C05  A1AQ7 13 
A1AQ7 C06  C14 C 0 1 Y N N N N N 42.503 -7.453  -3.113 -4.188 2.698  -0.549 C06  A1AQ7 14 
A1AQ7 C07  C15 C 0 1 N N R N N N 40.008 -7.206  -2.851 -5.921 0.893  -0.581 C07  A1AQ7 15 
A1AQ7 C09  C16 C 0 1 N N N N N N 39.977 -5.155  -1.420 -5.097 -1.357 -0.137 C09  A1AQ7 16 
A1AQ7 C12  C17 C 0 1 N N N N N N 39.765 -8.700  -2.692 -6.340 0.869  -2.052 C12  A1AQ7 17 
A1AQ7 C14  C18 C 0 1 N N N N N N 39.761 -2.670  1.473  -3.146 -4.597 0.521  C14  A1AQ7 18 
A1AQ7 C16  C19 C 0 1 N N N N N N 41.006 -4.599  2.216  -1.544 -2.682 0.213  C16  A1AQ7 19 
A1AQ7 C19  C20 C 0 1 N N N N N N 41.478 -4.016  4.342  0.468  -3.818 0.479  C19  A1AQ7 20 
A1AQ7 C23  C21 C 0 1 Y N N N N N 42.989 -6.711  4.730  2.024  -1.318 -0.105 C23  A1AQ7 21 
A1AQ7 C25  C22 C 0 1 Y N N N N N 43.924 -6.788  6.690  4.092  -1.999 -0.558 C25  A1AQ7 22 
A1AQ7 C27  C23 C 0 1 Y N N N N N 43.458 -8.007  4.892  2.895  -0.303 0.261  C27  A1AQ7 23 
A1AQ7 C29  C24 C 0 1 N N N N N N 44.425 -6.346  8.063  5.249  -2.850 -1.015 C29  A1AQ7 24 
A1AQ7 C31  C25 C 0 1 N N N N N N 44.080 -9.799  7.942  5.473  1.255  -0.228 C31  A1AQ7 25 
A1AQ7 C32  C26 C 0 1 Y N N N N N 44.760 -10.999 8.589  6.744  1.985  -0.072 C32  A1AQ7 26 
A1AQ7 C35  C27 C 0 1 Y N N N N N 45.760 -10.992 9.618  7.022  3.377  -0.457 C35  A1AQ7 27 
A1AQ7 C36  C28 C 0 1 Y N N N N N 46.056 -12.337 9.858  8.303  3.602  -0.127 C36  A1AQ7 28 
A1AQ7 C38  C29 C 0 1 Y N N N N N 44.556 -12.349 8.311  7.906  1.513  0.464  C38  A1AQ7 29 
A1AQ7 F34  F1  F 0 1 N N N N N N 44.827 -6.348  -5.698 -4.205 6.067  0.798  F34  A1AQ7 30 
A1AQ7 N08  N1  N 0 1 N N N N N N 40.154 -6.585  -1.550 -4.826 -0.057 -0.369 N08  A1AQ7 31 
A1AQ7 N18  N2  N 0 1 N N N N N N 40.775 -3.035  3.772  -0.571 -4.658 0.604  N18  A1AQ7 32 
A1AQ7 N24  N3  N 0 1 Y N N N N N 43.293 -6.029  5.816  2.781  -2.356 -0.602 N24  A1AQ7 33 
A1AQ7 N30  N4  N 0 1 N N N N N N 44.681 -9.204  6.763  5.379  -0.027 0.178  N30  A1AQ7 34 
A1AQ7 O11  O1  O 0 1 N N N N N N 39.713 -4.497  -2.368 -6.250 -1.741 -0.104 O11  A1AQ7 35 
A1AQ7 O21  O2  O 0 1 N N N N N N 41.868 -3.992  5.461  1.649  -4.114 0.567  O21  A1AQ7 36 
A1AQ7 O33  O3  O 0 1 N N N N N N 43.078 -9.358  8.393  4.510  1.809  -0.722 O33  A1AQ7 37 
A1AQ7 O37  O4  O 0 1 Y N N N N N 45.327 -13.077 9.071  8.819  2.488  0.416  O37  A1AQ7 38 
A1AQ7 H131 H1  H 0 0 N N N N N N 39.060 -2.717  -0.554 -5.304 -3.954 0.343  H131 A1AQ7 39 
A1AQ7 H171 H2  H 0 0 N N N N N N 41.268 -6.163  0.734  -2.426 -0.794 -0.160 H171 A1AQ7 40 
A1AQ7 H221 H3  H 0 0 N N N N N N 42.261 -6.836  2.609  0.087  -0.358 -0.041 H221 A1AQ7 41 
A1AQ7 H281 H4  H 0 0 N N N N N N 42.413 -9.715  4.082  2.258  1.725  0.066  H281 A1AQ7 42 
A1AQ7 H282 H5  H 0 0 N N N N N N 43.345 -8.767  2.874  1.663  0.897  1.525  H282 A1AQ7 43 
A1AQ7 H283 H6  H 0 0 N N N N N N 44.204 -9.840  4.029  3.361  1.421  1.429  H283 A1AQ7 44 
A1AQ7 H011 H7  H 0 0 N N N N N N 44.615 -7.623  -3.416 -2.767 4.293  -0.467 H011 A1AQ7 45 
A1AQ7 H031 H8  H 0 0 N N N N N N 42.457 -5.535  -6.449 -6.562 5.074  1.325  H031 A1AQ7 46 
A1AQ7 H041 H9  H 0 0 N N N N N N 40.358 -5.902  -5.212 -7.312 2.808  0.721  H041 A1AQ7 47 
A1AQ7 H061 H10 H 0 0 N N N N N N 42.515 -7.989  -2.175 -3.522 2.029  -1.074 H061 A1AQ7 48 
A1AQ7 H071 H11 H 0 0 N N N N N N 39.170 -6.754  -3.402 -6.771 0.613  0.043  H071 A1AQ7 49 
A1AQ7 H121 H12 H 0 0 N N N N N N 38.829 -8.863  -2.137 -6.672 -0.134 -2.319 H121 A1AQ7 50 
A1AQ7 H123 H13 H 0 0 N N N N N N 39.688 -9.167  -3.685 -7.154 1.576  -2.210 H123 A1AQ7 51 
A1AQ7 H122 H14 H 0 0 N N N N N N 40.602 -9.151  -2.139 -5.490 1.148  -2.676 H122 A1AQ7 52 
A1AQ7 H141 H15 H 0 0 N N N N N N 40.277 -1.710  1.322  -3.287 -5.062 1.497  H141 A1AQ7 53 
A1AQ7 H1   H16 H 0 1 N N N N N N 38.752 -2.485  1.871  -3.238 -5.380 -0.232 H1   A1AQ7 54 
A1AQ7 H291 H17 H 0 0 N N N N N N 43.637 -6.511  8.812  5.549  -3.518 -0.207 H291 A1AQ7 55 
A1AQ7 H292 H18 H 0 0 N N N N N N 45.316 -6.931  8.334  4.947  -3.439 -1.880 H292 A1AQ7 56 
A1AQ7 H293 H19 H 0 0 N N N N N N 44.683 -5.277  8.032  6.087  -2.208 -1.286 H293 A1AQ7 57 
A1AQ7 H351 H20 H 0 0 N N N N N N 46.192 -10.130 10.104 6.336  4.075  -0.913 H351 A1AQ7 58 
A1AQ7 H361 H21 H 0 0 N N N N N N 46.772 -12.703 10.578 8.834  4.531  -0.275 H361 A1AQ7 59 
A1AQ7 H381 H22 H 0 0 N N N N N N 43.864 -12.735 7.577  8.063  0.520  0.858  H381 A1AQ7 60 
A1AQ7 H081 H23 H 0 0 N N N N N N 40.375 -7.140  -0.748 -3.907 0.249  -0.395 H081 A1AQ7 61 
A1AQ7 H2   H24 H 0 1 N N N N N N 43.074 -5.064  5.958  2.436  -3.200 -0.933 H2   A1AQ7 62 
A1AQ7 H301 H25 H 0 0 N N N N N N 45.524 -9.583  6.381  6.132  -0.453 0.617  H301 A1AQ7 63 
# 
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 
A1AQ7 C01 C02  DOUB Y N 1  
A1AQ7 C02 C03  SING Y N 2  
A1AQ7 C03 C04  DOUB Y N 3  
A1AQ7 C04 C05  SING Y N 4  
A1AQ7 C05 C06  DOUB Y N 5  
A1AQ7 C06 C01  SING Y N 6  
A1AQ7 C05 C07  SING N N 7  
A1AQ7 C07 N08  SING N N 8  
A1AQ7 N08 C09  SING N N 9  
A1AQ7 C09 C10  SING N N 10 
A1AQ7 C09 O11  DOUB N N 11 
A1AQ7 C07 C12  SING N N 12 
A1AQ7 C10 C13  DOUB N N 13 
A1AQ7 C13 C14  SING N N 14 
A1AQ7 C14 C15  SING N N 15 
A1AQ7 C15 C16  SING N N 16 
A1AQ7 C16 C17  DOUB N N 17 
A1AQ7 C17 C10  SING N N 18 
A1AQ7 C15 N18  DOUB N N 19 
A1AQ7 N18 C19  SING N N 20 
A1AQ7 C19 C20  SING N N 21 
A1AQ7 C20 C16  SING N N 22 
A1AQ7 C19 O21  DOUB N N 23 
A1AQ7 C20 C22  DOUB N Z 24 
A1AQ7 C22 C23  SING N N 25 
A1AQ7 C23 N24  SING Y N 26 
A1AQ7 N24 C25  SING Y N 27 
A1AQ7 C25 C26  DOUB Y N 28 
A1AQ7 C26 C27  SING Y N 29 
A1AQ7 C27 C23  DOUB Y N 30 
A1AQ7 C27 C28  SING N N 31 
A1AQ7 C25 C29  SING N N 32 
A1AQ7 C26 N30  SING N N 33 
A1AQ7 N30 C31  SING N N 34 
A1AQ7 C31 C32  SING N N 35 
A1AQ7 C31 O33  DOUB N N 36 
A1AQ7 C02 F34  SING N N 37 
A1AQ7 C32 C35  SING Y N 38 
A1AQ7 C35 C36  DOUB Y N 39 
A1AQ7 C36 O37  SING Y N 40 
A1AQ7 O37 C38  SING Y N 41 
A1AQ7 C38 C32  DOUB Y N 42 
A1AQ7 C13 H131 SING N N 43 
A1AQ7 C17 H171 SING N N 44 
A1AQ7 C22 H221 SING N N 45 
A1AQ7 C28 H281 SING N N 46 
A1AQ7 C28 H282 SING N N 47 
A1AQ7 C28 H283 SING N N 48 
A1AQ7 C01 H011 SING N N 49 
A1AQ7 C03 H031 SING N N 50 
A1AQ7 C04 H041 SING N N 51 
A1AQ7 C06 H061 SING N N 52 
A1AQ7 C07 H071 SING N N 53 
A1AQ7 C12 H121 SING N N 54 
A1AQ7 C12 H123 SING N N 55 
A1AQ7 C12 H122 SING N N 56 
A1AQ7 C14 H141 SING N N 57 
A1AQ7 C14 H1   SING N N 58 
A1AQ7 C29 H291 SING N N 59 
A1AQ7 C29 H292 SING N N 60 
A1AQ7 C29 H293 SING N N 61 
A1AQ7 C35 H351 SING N N 62 
A1AQ7 C36 H361 SING N N 63 
A1AQ7 C38 H381 SING N N 64 
A1AQ7 N08 H081 SING N N 65 
A1AQ7 N24 H2   SING N N 66 
A1AQ7 N30 H301 SING N N 67 
# 
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 
A1AQ7 SMILES           ACDLabs              12.01 "O=C(Nc1c(C)c(/C=C2/C3=CC(=CCC3=NC2=O)C(=O)NC(C)c2ccc(F)cc2)[NH]c1C)c1ccoc1"                                                                                                                                      
A1AQ7 InChI            InChI                1.06  "InChI=1S/C29H25FN4O4/c1-15-25(31-17(3)26(15)34-28(36)20-10-11-38-14-20)13-23-22-12-19(6-9-24(22)33-29(23)37)27(35)32-16(2)18-4-7-21(30)8-5-18/h4-8,10-14,16,31H,9H2,1-3H3,(H,32,35)(H,34,36)/b23-13-/t16-/m1/s1" 
A1AQ7 InChIKey         InChI                1.06  DTUOQJZFJLHXLS-GEWRUKCFSA-N                                                                                                                                                                                       
A1AQ7 SMILES_CANONICAL CACTVS               3.385 "C[C@@H](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(NC(=O)c4cocc4)c3C)/C2=C1)c5ccc(F)cc5"                                                                                                                               
A1AQ7 SMILES           CACTVS               3.385 "C[CH](NC(=O)C1=CCC2=NC(=O)C(=Cc3[nH]c(C)c(NC(=O)c4cocc4)c3C)C2=C1)c5ccc(F)cc5"                                                                                                                                   
A1AQ7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c([nH]c(c1NC(=O)c2ccoc2)C)/C=C\3/C4=CC(=CCC4=NC3=O)C(=O)N[C@H](C)c5ccc(cc5)F"                                                                                                                                 
A1AQ7 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c([nH]c(c1NC(=O)c2ccoc2)C)C=C3C4=CC(=CCC4=NC3=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 
A1AQ7 "SYSTEMATIC NAME" ACDLabs              12.01 "(3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-({4-[(furan-3-carbonyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl}methylidene)-2-oxo-3,7-dihydro-2H-indole-5-carboxamide"              
A1AQ7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{Z})-~{N}-[(1~{R})-1-(4-fluorophenyl)ethyl]-3-[[4-(furan-3-ylcarbonylamino)-3,5-dimethyl-1~{H}-pyrrol-2-yl]methylidene]-2-oxidanylidene-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 
A1AQ7 "Create component" 2024-05-13 RCSB 
A1AQ7 "Initial release"  2025-02-19 RCSB 
# 
