data_A1ARB
# 
_chem_comp.id                                    A1ARB 
_chem_comp.name                                  "(3Z)-3-({3,5-dimethyl-4-[(4-methylpiperidin-4-yl)carbamoyl]-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                               "C31 H35 N5 O3" 
_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                    2025-11-07 
_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                        525.641 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ARB 
_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        9BRL 
_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 
A1ARB C10  C1  C 0 1 N N N N N N 40.035 -4.530  0.265  -4.656 -1.842 0.002  C10  A1ARB 1  
A1ARB C13  C2  C 0 1 N N N N N N 39.722 -3.204  0.566  -5.043 -3.128 0.170  C13  A1ARB 2  
A1ARB C15  C3  C 0 1 N N N N N N 40.657 -3.512  2.792  -2.537 -3.778 0.315  C15  A1ARB 3  
A1ARB C17  C4  C 0 1 N N N N N N 40.657 -5.334  1.217  -3.244 -1.474 -0.017 C17  A1ARB 4  
A1ARB C20  C5  C 0 1 N N N N N N 41.578 -5.353  3.653  -0.764 -2.306 0.153  C20  A1ARB 5  
A1ARB C22  C6  C 0 1 N N N N N N 42.016 -6.608  3.716  0.019  -1.180 0.015  C22  A1ARB 6  
A1ARB C26  C7  C 0 1 Y N N N N N 43.432 -8.789  6.389  3.627  -0.930 0.060  C26  A1ARB 7  
A1ARB C28  C8  C 0 1 N N N N N N 42.255 -9.735  4.266  2.074  0.870  1.131  C28  A1ARB 8  
A1ARB C01  C9  C 0 1 Y N N N N N 43.743 -6.530  -4.138 -3.945 4.413  0.021  C01  A1ARB 9  
A1ARB C02  C10 C 0 1 Y N N N N N 43.456 -6.172  -5.479 -4.736 5.299  0.729  C02  A1ARB 10 
A1ARB C03  C11 C 0 1 Y N N N N N 42.225 -6.046  -5.976 -6.042 4.966  1.036  C03  A1ARB 11 
A1ARB C04  C12 C 0 1 Y N N N N N 41.189 -6.281  -5.130 -6.557 3.747  0.634  C04  A1ARB 12 
A1ARB C05  C13 C 0 1 Y N N N N N 41.326 -6.629  -3.821 -5.766 2.862  -0.073 C05  A1ARB 13 
A1ARB C06  C14 C 0 1 Y N N N N N 42.573 -6.743  -3.365 -4.462 3.197  -0.385 C06  A1ARB 14 
A1ARB C07  C15 C 0 1 N N R N N N 40.135 -6.883  -2.881 -6.328 1.533  -0.511 C07  A1ARB 15 
A1ARB C09  C16 C 0 1 N N N N N N 39.706 -5.105  -1.114 -5.683 -0.792 -0.171 C09  A1ARB 16 
A1ARB C12  C17 C 0 1 N N N N N N 39.917 -8.383  -2.711 -6.734 1.612  -1.984 C12  A1ARB 17 
A1ARB C14  C18 C 0 1 N N N N N N 40.024 -2.688  1.823  -3.991 -4.200 0.341  C14  A1ARB 18 
A1ARB C16  C19 C 0 1 N N N N N N 40.967 -4.809  2.496  -2.245 -2.402 0.133  C16  A1ARB 19 
A1ARB C19  C20 C 0 1 N N N N N N 41.609 -4.339  4.611  -0.328 -3.702 0.354  C19  A1ARB 20 
A1ARB C23  C21 C 0 1 Y N N N N N 42.674 -7.248  4.948  1.422  -1.305 -0.095 C23  A1ARB 21 
A1ARB C25  C22 C 0 1 Y N N N N N 43.700 -7.499  6.854  3.421  -2.123 -0.610 C25  A1ARB 22 
A1ARB C27  C23 C 0 1 Y N N N N N 42.767 -8.622  5.177  2.357  -0.412 0.390  C27  A1ARB 23 
A1ARB C29  C24 C 0 1 N N N N N N 44.407 -7.109  8.149  4.501  -3.024 -1.151 C29  A1ARB 24 
A1ARB C30  C25 C 0 1 N N N N N N 43.757 -10.144 7.062  4.930  -0.318 0.375  C30  A1ARB 25 
A1ARB C33  C26 C 0 1 N N N N N N 44.850 -11.478 8.951  6.794  1.150  -0.181 C33  A1ARB 26 
A1ARB C34  C27 C 0 1 N N N N N N 45.902 -11.274 9.971  7.213  2.079  -1.324 C34  A1ARB 27 
A1ARB C35  C28 C 0 1 N N N N N N 45.415 -10.570 11.244 6.190  3.209  -1.457 C35  A1ARB 28 
A1ARB C37  C29 C 0 1 N N N N N N 43.011 -10.841 10.469 5.673  3.097  0.907  C37  A1ARB 29 
A1ARB C38  C30 C 0 1 N N N N N N 43.607 -11.962 9.626  6.680  1.963  1.111  C38  A1ARB 30 
A1ARB C39  C31 C 0 1 N N N N N N 45.330 -12.563 7.902  7.845  0.052  -0.003 C39  A1ARB 31 
A1ARB N08  N1  N 0 1 N N N N N N 40.408 -6.298  -1.574 -5.311 0.493  -0.339 N08  A1ARB 32 
A1ARB N18  N2  N 0 1 N N N N N N 41.054 -3.250  4.076  -1.430 -4.464 0.434  N18  A1ARB 33 
A1ARB N24  N3  N 0 1 Y N N N N N 43.238 -6.634  5.969  2.099  -2.345 -0.697 N24  A1ARB 34 
A1ARB N31  N4  N 0 1 N N N N N N 44.554 -10.199 8.288  5.499  0.541  -0.494 N31  A1ARB 35 
A1ARB N36  N5  N 0 1 N N N N N N 44.020 -10.028 11.204 6.118  3.957  -0.196 N36  A1ARB 36 
A1ARB O11  O1  O 0 1 N N N N N N 38.881 -4.587  -1.790 -6.862 -1.087 -0.162 O11  A1ARB 37 
A1ARB O21  O2  O 0 1 N N N N N N 42.039 -4.397  5.710  0.826  -4.092 0.433  O21  A1ARB 38 
A1ARB O32  O3  O 0 1 N N N N N N 43.340 -11.144 6.575  5.493  -0.588 1.418  O32  A1ARB 39 
A1ARB H131 H1  H 0 0 N N N N N N 39.246 -2.579  -0.175 -6.092 -3.385 0.183  H131 A1ARB 40 
A1ARB H171 H2  H 0 0 N N N N N N 40.903 -6.359  0.980  -2.976 -0.436 -0.154 H171 A1ARB 41 
A1ARB H221 H3  H 0 0 N N N N N N 41.900 -7.222  2.835  -0.440 -0.203 -0.009 H221 A1ARB 42 
A1ARB H281 H4  H 0 0 N N N N N N 41.221 -9.988  4.542  1.982  1.689  0.418  H281 A1ARB 43 
A1ARB H282 H5  H 0 0 N N N N N N 42.283 -9.395  3.220  1.144  0.769  1.690  H282 A1ARB 44 
A1ARB H283 H6  H 0 0 N N N N N N 42.893 -10.624 4.379  2.892  1.079  1.821  H283 A1ARB 45 
A1ARB H011 H7  H 0 0 N N N N N N 44.745 -6.630  -3.747 -2.924 4.673  -0.219 H011 A1ARB 46 
A1ARB H021 H8  H 0 0 N N N N N N 44.289 -5.989  -6.142 -4.333 6.250  1.043  H021 A1ARB 47 
A1ARB H031 H9  H 0 0 N N N N N N 42.059 -5.769  -7.007 -6.660 5.657  1.589  H031 A1ARB 48 
A1ARB H041 H10 H 0 0 N N N N N N 40.187 -6.185  -5.523 -7.577 3.487  0.875  H041 A1ARB 49 
A1ARB H061 H11 H 0 0 N N N N N N 42.702 -7.018  -2.329 -3.844 2.505  -0.938 H061 A1ARB 50 
A1ARB H071 H12 H 0 0 N N N N N N 39.231 -6.433  -3.317 -7.201 1.291  0.094  H071 A1ARB 51 
A1ARB H121 H13 H 0 0 N N N N N N 39.064 -8.556  -2.038 -7.140 0.651  -2.300 H121 A1ARB 52 
A1ARB H123 H14 H 0 0 N N N N N N 39.708 -8.836  -3.691 -7.490 2.386  -2.112 H123 A1ARB 53 
A1ARB H122 H15 H 0 0 N N N N N N 40.821 -8.838  -2.281 -5.860 1.854  -2.589 H122 A1ARB 54 
A1ARB H141 H16 H 0 0 N N N N N N 40.683 -1.822  1.662  -4.176 -4.698 1.292  H141 A1ARB 55 
A1ARB H1   H17 H 0 1 N N N N N N 39.075 -2.349  2.264  -4.137 -4.937 -0.449 H1   A1ARB 56 
A1ARB H291 H18 H 0 0 N N N N N N 43.665 -7.001  8.954  4.787  -3.747 -0.388 H291 A1ARB 57 
A1ARB H292 H19 H 0 0 N N N N N N 45.132 -7.891  8.421  4.128  -3.550 -2.030 H292 A1ARB 58 
A1ARB H293 H20 H 0 0 N N N N N N 44.934 -6.154  8.006  5.369  -2.425 -1.428 H293 A1ARB 59 
A1ARB H342 H21 H 0 0 N N N N N N 46.304 -12.258 10.253 8.195  2.500  -1.110 H342 A1ARB 60 
A1ARB H341 H22 H 0 0 N N N N N N 46.702 -10.665 9.525  7.255  1.514  -2.256 H341 A1ARB 61 
A1ARB H352 H23 H 0 0 N N N N N N 45.471 -11.294 12.071 6.493  3.880  -2.261 H352 A1ARB 62 
A1ARB H351 H24 H 0 0 N N N N N N 46.096 -9.730  11.445 5.211  2.788  -1.686 H351 A1ARB 63 
A1ARB H372 H25 H 0 0 N N N N N N 42.327 -11.289 11.205 4.696  2.676  0.668  H372 A1ARB 64 
A1ARB H371 H26 H 0 0 N N N N N N 42.447 -10.171 9.803  5.600  3.687  1.821  H371 A1ARB 65 
A1ARB H381 H27 H 0 0 N N N N N N 43.852 -12.816 10.274 6.341  1.316  1.920  H381 A1ARB 66 
A1ARB H382 H28 H 0 0 N N N N N N 42.877 -12.276 8.866  7.654  2.383  1.364  H382 A1ARB 67 
A1ARB H392 H29 H 0 0 N N N N N N 45.544 -13.508 8.423  8.808  0.506  0.232  H392 A1ARB 68 
A1ARB H391 H30 H 0 0 N N N N N N 44.538 -12.727 7.156  7.546  -0.609 0.811  H391 A1ARB 69 
A1ARB H393 H31 H 0 0 N N N N N N 46.241 -12.208 7.398  7.930  -0.523 -0.926 H393 A1ARB 70 
A1ARB H081 H32 H 0 0 N N N N N N 41.091 -6.724  -0.980 -4.370 0.728  -0.346 H081 A1ARB 71 
A1ARB H2   H33 H 0 1 N N N N N N 43.307 -5.641  6.062  1.685  -3.112 -1.123 H2   A1ARB 72 
A1ARB H311 H34 H 0 0 N N N N N N 44.904 -9.350  8.683  5.050  0.757  -1.327 H311 A1ARB 73 
A1ARB H361 H35 H 0 0 N N N N N N 43.704 -9.933  12.148 7.004  4.390  0.018  H361 A1ARB 74 
# 
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 
A1ARB C01 C02  DOUB Y N 1  
A1ARB C02 C03  SING Y N 2  
A1ARB C03 C04  DOUB Y N 3  
A1ARB C04 C05  SING Y N 4  
A1ARB C05 C06  DOUB Y N 5  
A1ARB C06 C01  SING Y N 6  
A1ARB C05 C07  SING N N 7  
A1ARB C07 N08  SING N N 8  
A1ARB N08 C09  SING N N 9  
A1ARB C09 C10  SING N N 10 
A1ARB C09 O11  DOUB N N 11 
A1ARB C07 C12  SING N N 12 
A1ARB C10 C13  DOUB N N 13 
A1ARB C13 C14  SING N N 14 
A1ARB C14 C15  SING N N 15 
A1ARB C15 C16  SING N N 16 
A1ARB C16 C17  DOUB N N 17 
A1ARB C17 C10  SING N N 18 
A1ARB C15 N18  DOUB N N 19 
A1ARB N18 C19  SING N N 20 
A1ARB C19 C20  SING N N 21 
A1ARB C20 C16  SING N N 22 
A1ARB C19 O21  DOUB N N 23 
A1ARB C20 C22  DOUB N Z 24 
A1ARB C22 C23  SING N N 25 
A1ARB C23 N24  SING Y N 26 
A1ARB N24 C25  SING Y N 27 
A1ARB C25 C26  DOUB Y N 28 
A1ARB C26 C27  SING Y N 29 
A1ARB C27 C23  DOUB Y N 30 
A1ARB C27 C28  SING N N 31 
A1ARB C25 C29  SING N N 32 
A1ARB C26 C30  SING N N 33 
A1ARB C30 N31  SING N N 34 
A1ARB C30 O32  DOUB N N 35 
A1ARB N31 C33  SING N N 36 
A1ARB C33 C34  SING N N 37 
A1ARB C34 C35  SING N N 38 
A1ARB C35 N36  SING N N 39 
A1ARB N36 C37  SING N N 40 
A1ARB C37 C38  SING N N 41 
A1ARB C38 C33  SING N N 42 
A1ARB C33 C39  SING N N 43 
A1ARB C13 H131 SING N N 44 
A1ARB C17 H171 SING N N 45 
A1ARB C22 H221 SING N N 46 
A1ARB C28 H281 SING N N 47 
A1ARB C28 H282 SING N N 48 
A1ARB C28 H283 SING N N 49 
A1ARB C01 H011 SING N N 50 
A1ARB C02 H021 SING N N 51 
A1ARB C03 H031 SING N N 52 
A1ARB C04 H041 SING N N 53 
A1ARB C06 H061 SING N N 54 
A1ARB C07 H071 SING N N 55 
A1ARB C12 H121 SING N N 56 
A1ARB C12 H123 SING N N 57 
A1ARB C12 H122 SING N N 58 
A1ARB C14 H141 SING N N 59 
A1ARB C14 H1   SING N N 60 
A1ARB C29 H291 SING N N 61 
A1ARB C29 H292 SING N N 62 
A1ARB C29 H293 SING N N 63 
A1ARB C34 H342 SING N N 64 
A1ARB C34 H341 SING N N 65 
A1ARB C35 H352 SING N N 66 
A1ARB C35 H351 SING N N 67 
A1ARB C37 H372 SING N N 68 
A1ARB C37 H371 SING N N 69 
A1ARB C38 H381 SING N N 70 
A1ARB C38 H382 SING N N 71 
A1ARB C39 H392 SING N N 72 
A1ARB C39 H391 SING N N 73 
A1ARB C39 H393 SING N N 74 
A1ARB N08 H081 SING N N 75 
A1ARB N24 H2   SING N N 76 
A1ARB N31 H311 SING N N 77 
A1ARB N36 H361 SING N N 78 
# 
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 
A1ARB SMILES           ACDLabs              12.01 "O=C(NC1(C)CCNCC1)c1c(C)c(/C=C2/C3=CC(=CCC3=NC2=O)C(=O)NC(C)c2ccccc2)[NH]c1C"                                                                                                                                               
A1ARB InChI            InChI                1.06  "InChI=1S/C31H35N5O3/c1-18-26(33-20(3)27(18)30(39)36-31(4)12-14-32-15-13-31)17-24-23-16-22(10-11-25(23)35-29(24)38)28(37)34-19(2)21-8-6-5-7-9-21/h5-10,16-17,19,32-33H,11-15H2,1-4H3,(H,34,37)(H,36,39)/b24-17-/t19-/m1/s1" 
A1ARB InChIKey         InChI                1.06  ZDUMEWZQRJWZEW-RJDQKLELSA-N                                                                                                                                                                                                 
A1ARB SMILES_CANONICAL CACTVS               3.385 "C[C@@H](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(C(=O)NC4(C)CCNCC4)c3C)/C2=C1)c5ccccc5"                                                                                                                                        
A1ARB SMILES           CACTVS               3.385 "C[CH](NC(=O)C1=CCC2=NC(=O)C(=Cc3[nH]c(C)c(C(=O)NC4(C)CCNCC4)c3C)C2=C1)c5ccccc5"                                                                                                                                            
A1ARB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c([nH]c(c1C(=O)NC2(CCNCC2)C)C)/C=C\3/C4=CC(=CCC4=NC3=O)C(=O)N[C@H](C)c5ccccc5"                                                                                                                                          
A1ARB SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c([nH]c(c1C(=O)NC2(CCNCC2)C)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 
A1ARB "SYSTEMATIC NAME" ACDLabs              12.01 "(3Z)-3-({3,5-dimethyl-4-[(4-methylpiperidin-4-yl)carbamoyl]-1H-pyrrol-2-yl}methylidene)-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-carboxamide"              
A1ARB "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{Z})-3-[[3,5-dimethyl-4-[(4-methylpiperidin-4-yl)carbamoyl]-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 
A1ARB "Create component" 2024-05-13 RCSB 
A1ARB "Initial release"  2025-11-12 RCSB 
# 
