data_A1BCX
# 
_chem_comp.id                                    A1BCX 
_chem_comp.name                                  "N-[(2S)-3-cyclopropyl-1-({(2R)-1-hydroxy-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H30 N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-07 
_chem_comp.pdbx_modified_date                    2025-04-25 
_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                        442.508 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BCX 
_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        9DU3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1BCX C4   C1  C 0 1 Y N N N N N 11.207 -0.462  24.296 7.169  -1.498 -0.657 C4   A1BCX 1  
A1BCX C5   C2  C 0 1 Y N N N N N 10.363 -0.141  23.241 6.597  -1.796 -1.885 C5   A1BCX 2  
A1BCX C6   C3  C 0 1 Y N N N N N 9.852  -1.124  22.400 5.268  -1.525 -2.127 C6   A1BCX 3  
A1BCX C7   C4  C 0 1 Y N N N N N 10.215 -2.441  22.646 4.483  -0.945 -1.134 C7   A1BCX 4  
A1BCX C10  C5  C 0 1 Y N N N N N 11.265 -4.221  23.601 4.036  -0.068 0.910  C10  A1BCX 5  
A1BCX C15  C6  C 0 1 N N S N N N 10.835 -8.398  22.090 -0.753 0.983  0.230  C15  A1BCX 6  
A1BCX C17  C7  C 0 1 N N N N N N 11.467 -9.381  23.078 -0.799 2.497  0.015  C17  A1BCX 7  
A1BCX C21  C8  C 0 1 N N N N N N 9.411  -8.827  21.735 -1.857 0.329  -0.562 C21  A1BCX 8  
A1BCX C24  C9  C 0 1 N N S N N N 7.979  -9.933  20.057 -4.215 0.019  -1.090 C24  A1BCX 9  
A1BCX C26  C10 C 0 1 N N N N N N 7.589  -9.075  18.854 -5.510 0.043  -0.276 C26  A1BCX 10 
A1BCX C1   C11 C 0 1 N N N N N N 12.954 -1.189  26.375 8.359  -0.960 1.709  C1   A1BCX 11 
A1BCX C11  C12 C 0 1 Y N N N N N 11.064 -2.806  23.705 5.056  -0.639 0.115  C11  A1BCX 12 
A1BCX C12  C13 C 0 1 N N N N N N 10.419 -6.001  21.893 1.601  0.485  0.615  C12  A1BCX 13 
A1BCX C27  C14 C 0 1 N N R N N N 6.292  -8.264  19.014 -5.343 -0.822 0.975  C27  A1BCX 14 
A1BCX C29  C15 C 0 1 N N N N N N 6.044  -7.725  20.437 -6.593 -0.715 1.879  C29  A1BCX 15 
A1BCX C3   C16 C 0 1 Y N N N N N 11.561 -1.782  24.533 6.413  -0.923 0.345  C3   A1BCX 16 
A1BCX C30  C17 C 0 1 N N N N N N 5.287  -6.414  20.239 -7.428 -1.925 1.406  C30  A1BCX 17 
A1BCX C32  C18 C 0 1 N N N N N N 6.309  -6.978  18.209 -5.280 -2.287 0.601  C32  A1BCX 18 
A1BCX C34  C19 C 0 1 N N N N N N 8.071  -11.406 19.692 -4.423 0.780  -2.401 C34  A1BCX 19 
A1BCX C38  C20 C 0 1 N N N N N N 12.760 -10.023 22.581 0.239  3.171  0.913  C38  A1BCX 20 
A1BCX C39  C21 C 0 1 N N N N N N 14.021 -9.830  23.350 0.271  4.701  0.932  C39  A1BCX 21 
A1BCX C40  C22 C 0 1 N N N N N N 13.845 -9.162  22.030 1.384  3.921  0.230  C40  A1BCX 22 
A1BCX C9   C23 C 0 1 Y N N N N N 10.555 -4.662  22.516 2.899  -0.034 0.165  C9   A1BCX 23 
A1BCX N14  N1  N 0 1 N N N N N N 10.891 -7.037  22.601 0.542  0.465  -0.219 N14  A1BCX 24 
A1BCX N23  N2  N 0 1 N N N N N N 9.268  -9.485  20.578 -3.142 0.654  -0.320 N23  A1BCX 25 
A1BCX N31  N3  N 0 1 N N N N N N 5.500  -6.119  18.827 -6.458 -2.880 0.858  N31  A1BCX 26 
A1BCX N8   N4  N 0 1 Y N N N N N 9.911  -3.594  21.928 3.161  -0.567 -1.084 N8   A1BCX 27 
A1BCX O13  O1  O 0 1 N N N N N N 9.917  -6.129  20.775 1.481  0.933  1.740  O13  A1BCX 28 
A1BCX O2   O2  O 0 1 N N N N N N 12.401 -2.193  25.528 6.977  -0.637 1.547  O2   A1BCX 29 
A1BCX O22  O3  O 0 1 N N N N N N 8.474  -8.568  22.484 -1.588 -0.488 -1.416 O22  A1BCX 30 
A1BCX O33  O4  O 0 1 N N N N N N 6.966  -6.762  17.195 -4.307 -2.844 0.137  O33  A1BCX 31 
A1BCX O36  O5  O 0 1 N N N N N N 6.798  -11.940 19.353 -4.892 2.100  -2.116 O36  A1BCX 32 
A1BCX H4   H1  H 0 1 N N N N N N 11.590 0.320   24.935 8.211  -1.721 -0.482 H4   A1BCX 33 
A1BCX H5   H2  H 0 1 N N N N N N 10.098 0.892   23.070 7.199  -2.246 -2.660 H5   A1BCX 34 
A1BCX H6   H3  H 0 1 N N N N N N 9.194  -0.871  21.582 4.835  -1.762 -3.087 H6   A1BCX 35 
A1BCX H8   H4  H 0 1 N N N N N N 11.867 -4.830  24.259 4.141  0.280  1.928  H8   A1BCX 36 
A1BCX H10  H5  H 0 1 N N N N N N 11.428 -8.441  21.165 -0.886 0.762  1.289  H10  A1BCX 37 
A1BCX H17  H6  H 0 1 N N N N N N 11.687 -8.840  24.010 -0.578 2.723  -1.028 H17  A1BCX 38 
A1BCX H170 H7  H 0 0 N N N N N N 10.740 -10.181 23.281 -1.793 2.869  0.265  H170 A1BCX 39 
A1BCX H21  H8  H 0 1 N N N N N N 7.210  -9.812  20.834 -3.943 -1.014 -1.309 H21  A1BCX 40 
A1BCX H22  H9  H 0 1 N N N N N N 8.409  -8.368  18.661 -5.735 1.068  0.019  H22  A1BCX 41 
A1BCX H23  H10 H 0 1 N N N N N N 7.468  -9.741  17.987 -6.328 -0.349 -0.881 H23  A1BCX 42 
A1BCX H3   H11 H 0 1 N N N N N N 13.606 -1.660  27.125 8.502  -2.031 1.565  H3   A1BCX 43 
A1BCX H2   H12 H 0 1 N N N N N N 13.541 -0.482  25.770 8.948  -0.413 0.972  H2   A1BCX 44 
A1BCX H1   H13 H 0 1 N N N N N N 12.141 -0.650  26.883 8.683  -0.681 2.712  H1   A1BCX 45 
A1BCX H24  H14 H 0 1 N N N N N N 5.436  -8.882  18.705 -4.448 -0.528 1.524  H24  A1BCX 46 
A1BCX H26  H15 H 0 1 N N N N N N 5.439  -8.436  21.019 -6.323 -0.814 2.931  H26  A1BCX 47 
A1BCX H25  H16 H 0 1 N N N N N N 6.998  -7.546  20.954 -7.124 0.220  1.700  H25  A1BCX 48 
A1BCX H28  H17 H 0 1 N N N N N N 4.217  -6.539  20.459 -7.960 -2.369 2.248  H28  A1BCX 49 
A1BCX H27  H18 H 0 1 N N N N N N 5.702  -5.619  20.876 -8.133 -1.618 0.633  H27  A1BCX 50 
A1BCX H34  H19 H 0 1 N N N N N N 8.747  -11.519 18.831 -3.477 0.840  -2.940 H34  A1BCX 51 
A1BCX H340 H20 H 0 0 N N N N N N 8.475  -11.962 20.551 -5.158 0.257  -3.012 H340 A1BCX 52 
A1BCX H38  H21 H 0 1 N N N N N N 12.639 -11.005 22.100 0.463  2.652  1.845  H38  A1BCX 53 
A1BCX H39A H22 H 0 0 N N N N N N 14.016 -9.233  24.274 -0.449 5.227  0.304  H39A A1BCX 54 
A1BCX H39B H23 H 0 0 N N N N N N 14.734 -10.661 23.455 0.515  5.188  1.876  H39B A1BCX 55 
A1BCX H40B H24 H 0 0 N N N N N N 13.710 -8.072  21.979 2.362  3.895  0.712  H40B A1BCX 56 
A1BCX H40A H25 H 0 0 N N N N N N 14.427 -9.500  21.160 1.398  3.934  -0.860 H40A A1BCX 57 
A1BCX H9   H26 H 0 1 N N N N N N 11.291 -6.870  23.502 0.637  0.108  -1.115 H9   A1BCX 58 
A1BCX H20  H27 H 0 1 N N N N N N 10.089 -9.681  20.041 -3.358 1.308  0.363  H20  A1BCX 59 
A1BCX H29  H28 H 0 1 N N N N N N 5.076  -5.341  18.364 -6.643 -3.819 0.701  H29  A1BCX 60 
A1BCX H7   H29 H 0 1 N N N N N N 9.323  -3.640  21.120 2.519  -0.659 -1.805 H7   A1BCX 61 
A1BCX H36  H30 H 0 1 N N N N N N 6.889  -12.859 19.131 -5.045 2.641  -2.902 H36  A1BCX 62 
# 
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 
A1BCX C1  O2   SING N N 1  
A1BCX O2  C3   SING N N 2  
A1BCX C3  C11  DOUB Y N 3  
A1BCX C11 C10  SING Y N 4  
A1BCX C10 C9   DOUB Y N 5  
A1BCX C9  C12  SING N N 6  
A1BCX C12 N14  SING N N 7  
A1BCX N14 C15  SING N N 8  
A1BCX C15 C21  SING N N 9  
A1BCX C21 N23  SING N N 10 
A1BCX N23 C24  SING N N 11 
A1BCX C24 C34  SING N N 12 
A1BCX C34 O36  SING N N 13 
A1BCX C24 C26  SING N N 14 
A1BCX C26 C27  SING N N 15 
A1BCX C27 C29  SING N N 16 
A1BCX C29 C30  SING N N 17 
A1BCX C30 N31  SING N N 18 
A1BCX N31 C32  SING N N 19 
A1BCX C32 O33  DOUB N N 20 
A1BCX C21 O22  DOUB N N 21 
A1BCX C15 C17  SING N N 22 
A1BCX C17 C38  SING N N 23 
A1BCX C38 C39  SING N N 24 
A1BCX C39 C40  SING N N 25 
A1BCX C12 O13  DOUB N N 26 
A1BCX C9  N8   SING Y N 27 
A1BCX N8  C7   SING Y N 28 
A1BCX C7  C6   DOUB Y N 29 
A1BCX C6  C5   SING Y N 30 
A1BCX C5  C4   DOUB Y N 31 
A1BCX C4  C3   SING Y N 32 
A1BCX C7  C11  SING Y N 33 
A1BCX C32 C27  SING N N 34 
A1BCX C40 C38  SING N N 35 
A1BCX C4  H4   SING N N 36 
A1BCX C5  H5   SING N N 37 
A1BCX C6  H6   SING N N 38 
A1BCX C10 H8   SING N N 39 
A1BCX C15 H10  SING N N 40 
A1BCX C17 H17  SING N N 41 
A1BCX C17 H170 SING N N 42 
A1BCX C24 H21  SING N N 43 
A1BCX C26 H22  SING N N 44 
A1BCX C26 H23  SING N N 45 
A1BCX C1  H3   SING N N 46 
A1BCX C1  H2   SING N N 47 
A1BCX C1  H1   SING N N 48 
A1BCX C27 H24  SING N N 49 
A1BCX C29 H26  SING N N 50 
A1BCX C29 H25  SING N N 51 
A1BCX C30 H28  SING N N 52 
A1BCX C30 H27  SING N N 53 
A1BCX C34 H34  SING N N 54 
A1BCX C34 H340 SING N N 55 
A1BCX C38 H38  SING N N 56 
A1BCX C39 H39A SING N N 57 
A1BCX C39 H39B SING N N 58 
A1BCX C40 H40B SING N N 59 
A1BCX C40 H40A SING N N 60 
A1BCX N14 H9   SING N N 61 
A1BCX N23 H20  SING N N 62 
A1BCX N31 H29  SING N N 63 
A1BCX N8  H7   SING N N 64 
A1BCX O36 H36  SING N N 65 
# 
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 
A1BCX SMILES           ACDLabs              14.52   "COc1cccc2[NH]c(cc12)C(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1=O)CO"                                                                                                                                                     
A1BCX InChI            InChI                1.06    "InChI=1S/C23H30N4O5/c1-32-20-4-2-3-17-16(20)11-19(26-17)23(31)27-18(9-13-5-6-13)22(30)25-15(12-28)10-14-7-8-24-21(14)29/h2-4,11,13-15,18,26,28H,5-10,12H2,1H3,(H,24,29)(H,25,30)(H,27,31)/t14-,15?,18+/m1/s1" 
A1BCX InChIKey         InChI                1.06    GUJIFRXGODKXNA-STGLDUPZSA-N                                                                                                                                                                                    
A1BCX SMILES_CANONICAL CACTVS               3.385   "COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC3CC3)C(=O)N[C@H](CO)C[C@H]4CCNC4=O"                                                                                                                                        
A1BCX SMILES           CACTVS               3.385   "COc1cccc2[nH]c(cc12)C(=O)N[CH](CC3CC3)C(=O)N[CH](CO)C[CH]4CCNC4=O"                                                                                                                                            
A1BCX SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1cccc2c1cc([nH]2)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@H]4CCNC4=O)CO"                                                                                                                                       
A1BCX SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1cccc2c1cc([nH]2)C(=O)NC(CC3CC3)C(=O)NC(CC4CCNC4=O)CO"                                                                                                                                                     
# 
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 
A1BCX "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(2S)-3-cyclopropyl-1-({(2R)-1-hydroxy-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide"                                     
A1BCX "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-4-methoxy-1~{H}-indole-2-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 
A1BCX "Create component" 2024-10-07 RCSB 
A1BCX "Modify PCM"       2024-10-07 RCSB 
A1BCX "Initial release"  2025-04-30 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BCX 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C34 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
