data_A1BCW
# 
_chem_comp.id                                    A1BCW 
_chem_comp.name                                  "N-[(2S)-3-cyclopropyl-1-{[(2R)-1-hydroxy-4-(methanesulfonyl)butan-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                               "C21 H29 N3 O6 S" 
_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                        451.536 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BCW 
_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        9DU4 
_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 
A1BCW C4   C1  C 0 1 Y N N N N N 5.295  -1.838  47.755 7.568  1.217  0.783  C4   A1BCW 1  
A1BCW C5   C2  C 0 1 Y N N N N N 4.607  -1.406  46.627 7.093  1.126  2.084  C5   A1BCW 2  
A1BCW C6   C3  C 0 1 Y N N N N N 4.217  -2.296  45.635 5.775  0.811  2.331  C6   A1BCW 3  
A1BCW C7   C4  C 0 1 Y N N N N N 4.533  -3.639  45.799 4.903  0.580  1.272  C7   A1BCW 4  
A1BCW C10  C5  C 0 1 Y N N N N N 5.389  -5.524  46.752 4.283  0.390  -0.904 C10  A1BCW 5  
A1BCW C15  C6  C 0 1 N N S N N N 5.213  -9.548  44.882 -0.484 -0.751 -0.215 C15  A1BCW 6  
A1BCW C17  C7  C 0 1 N N N N N N 6.018  -10.525 45.743 -0.572 -2.256 -0.477 C17  A1BCW 7  
A1BCW C21  C8  C 0 1 N N N N N N 3.802  -10.085 44.640 -1.505 -0.361 0.823  C21  A1BCW 8  
A1BCW C24  C9  C 0 1 N N S N N N 2.369  -11.461 43.174 -3.808 -0.197 1.602  C24  A1BCW 9  
A1BCW C26  C10 C 0 1 N N N N N N 2.597  -12.940 42.910 -3.953 -1.327 2.623  C26  A1BCW 10 
A1BCW C1   C11 C 0 1 N N N N N N 6.821  -2.780  49.928 8.575  1.414  -1.717 C1   A1BCW 11 
A1BCW C11  C12 C 0 1 Y N N N N N 5.229  -4.110  46.931 5.377  0.670  -0.052 C11  A1BCW 12 
A1BCW C12  C13 C 0 1 N N N N N N 4.699  -7.157  44.847 1.855  -0.192 -0.607 C12  A1BCW 13 
A1BCW C3   C14 C 0 1 Y N N N N N 5.608  -3.182  47.912 6.723  0.998  -0.286 C3   A1BCW 14 
A1BCW C34  C15 C 0 1 N N N N N N 1.755  -10.753 41.965 -5.156 0.053  0.923  C34  A1BCW 15 
A1BCW C36  C16 C 0 1 N N N N N N 1.241  -9.355  42.288 -5.042 1.263  -0.007 C36  A1BCW 16 
A1BCW C40  C17 C 0 1 N N N N N N -0.429 -7.236  41.552 -6.278 3.006  -1.844 C40  A1BCW 17 
A1BCW C42  C18 C 0 1 N N N N N N 7.498  -10.172 45.878 0.376  -2.631 -1.618 C42  A1BCW 18 
A1BCW C43  C19 C 0 1 N N N N N N 8.366  -10.143 44.664 0.348  -4.078 -2.113 C43  A1BCW 19 
A1BCW C44  C20 C 0 1 N N N N N N 8.533  -11.228 45.674 1.536  -3.573 -1.292 C44  A1BCW 20 
A1BCW C9   C21 C 0 1 Y N N N N N 4.807  -5.861  45.556 3.200  0.142  -0.120 C9   A1BCW 21 
A1BCW N14  N1  N 0 1 N N N N N N 5.212  -8.222  45.479 0.858  -0.418 0.271  N14  A1BCW 22 
A1BCW N23  N2  N 0 1 N N N N N N 3.638  -10.836 43.544 -2.815 -0.576 0.593  N23  A1BCW 23 
A1BCW N8   N3  N 0 1 Y N N N N N 4.285  -4.726  44.972 3.568  0.255  1.208  N8   A1BCW 24 
A1BCW O13  O1  O 0 1 N N N N N N 4.168  -7.229  43.739 1.641  -0.265 -1.803 O13  A1BCW 25 
A1BCW O2   O2  O 0 1 N N N N N N 6.302  -3.699  48.969 7.193  1.088  -1.557 O2   A1BCW 26 
A1BCW O22  O3  O 0 1 N N N N N N 2.890  -9.827  45.420 -1.147 0.145  1.866  O22  A1BCW 27 
A1BCW O38  O4  O 0 1 N N N N N N 1.378  -13.602 42.601 -4.490 -2.484 1.980  O38  A1BCW 28 
A1BCW O39  O5  O 0 1 N N N N N N -0.413 -9.499  40.267 -6.930 0.458  -1.663 O39  A1BCW 29 
A1BCW O41  O6  O 0 1 N N N N N N 1.546  -8.030  40.054 -7.584 1.936  0.180  O41  A1BCW 30 
A1BCW S37  S1  S 0 1 N N N N N N 0.494  -8.565  40.878 -6.640 1.559  -0.812 S37  A1BCW 31 
A1BCW H4   H1  H 0 1 N N N N N N 5.587  -1.126  48.512 8.604  1.465  0.607  H4   A1BCW 32 
A1BCW H5   H2  H 0 1 N N N N N N 4.371  -0.358  46.520 7.764  1.304  2.911  H5   A1BCW 33 
A1BCW H6   H3  H 0 1 N N N N N N 3.683  -1.954  44.761 5.418  0.743  3.348  H6   A1BCW 34 
A1BCW H8   H4  H 0 1 N N N N N N 5.879  -6.201  47.435 4.305  0.376  -1.983 H8   A1BCW 35 
A1BCW H10  H5  H 0 1 N N N N N N 5.712  -9.485  43.904 -0.681 -0.209 -1.139 H10  A1BCW 36 
A1BCW H17  H6  H 0 1 N N N N N N 5.575  -10.543 46.750 -0.289 -2.799 0.424  H17  A1BCW 37 
A1BCW H170 H7  H 0 0 N N N N N N 5.942  -11.525 45.291 -1.594 -2.517 -0.753 H170 A1BCW 38 
A1BCW H21  H8  H 0 1 N N N N N N 1.667  -11.367 44.016 -3.482 0.711  2.109  H21  A1BCW 39 
A1BCW H260 H9  H 0 0 N N N N N N 3.290  -13.050 42.063 -2.976 -1.565 3.043  H260 A1BCW 40 
A1BCW H26  H10 H 0 1 N N N N N N 3.038  -13.400 43.806 -4.624 -1.010 3.422  H26  A1BCW 41 
A1BCW H3   H11 H 0 1 N N N N N N 7.352  -3.333  50.717 8.818  1.454  -2.778 H3   A1BCW 42 
A1BCW H2   H12 H 0 1 N N N N N N 7.518  -2.088  49.433 8.774  2.384  -1.262 H2   A1BCW 43 
A1BCW H1   H13 H 0 1 N N N N N N 5.993  -2.210  50.374 9.186  0.652  -1.232 H1   A1BCW 44 
A1BCW H340 H14 H 0 0 N N N N N N 2.522  -10.671 41.180 -5.439 -0.826 0.343  H340 A1BCW 45 
A1BCW H34  H15 H 0 1 N N N N N N 0.914  -11.358 41.595 -5.914 0.247  1.681  H34  A1BCW 46 
A1BCW H32  H16 H 0 1 N N N N N N 0.491  -9.431  43.089 -4.759 2.141  0.573  H32  A1BCW 47 
A1BCW H33  H17 H 0 1 N N N N N N 2.085  -8.739  42.632 -4.284 1.068  -0.766 H33  A1BCW 48 
A1BCW H40C H18 H 0 0 N N N N N N -0.929 -6.688  40.740 -5.483 2.760  -2.549 H40C A1BCW 49 
A1BCW H40A H19 H 0 0 N N N N N N -1.184 -7.630  42.248 -7.174 3.294  -2.394 H40A A1BCW 50 
A1BCW H40B H20 H 0 0 N N N N N N 0.247  -6.556  42.091 -5.958 3.833  -1.210 H40B A1BCW 51 
A1BCW H42  H21 H 0 1 N N N N N N 7.729  -9.420  46.647 0.554  -1.850 -2.357 H42  A1BCW 52 
A1BCW H43B H22 H 0 0 N N N N N N 7.938  -10.372 43.677 -0.346 -4.764 -1.625 H43B A1BCW 53 
A1BCW H43A H23 H 0 0 N N N N N N 9.138  -9.366  44.558 0.508  -4.250 -3.177 H43A A1BCW 54 
A1BCW H44B H24 H 0 0 N N N N N N 8.229  -12.257 45.431 2.478  -3.412 -1.816 H44B A1BCW 55 
A1BCW H44A H25 H 0 0 N N N N N N 9.428  -11.252 46.313 1.624  -3.926 -0.264 H44A A1BCW 56 
A1BCW H9   H26 H 0 1 N N N N N N 5.607  -8.101  46.390 1.028  -0.359 1.224  H9   A1BCW 57 
A1BCW H20  H27 H 0 1 N N N N N N 4.427  -10.977 42.946 -3.102 -0.980 -0.241 H20  A1BCW 58 
A1BCW H7   H28 H 0 1 N N N N N N 3.806  -4.692  44.095 2.980  0.127  1.970  H7   A1BCW 59 
A1BCW H38  H29 H 0 1 N N N N N N 1.549  -14.523 42.441 -4.610 -3.242 2.570  H38  A1BCW 60 
# 
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 
A1BCW C1  O2   SING N N 1  
A1BCW O2  C3   SING N N 2  
A1BCW C3  C4   SING Y N 3  
A1BCW C4  C5   DOUB Y N 4  
A1BCW C5  C6   SING Y N 5  
A1BCW C3  C11  DOUB Y N 6  
A1BCW C11 C7   SING Y N 7  
A1BCW C7  N8   SING Y N 8  
A1BCW N8  C9   SING Y N 9  
A1BCW C9  C12  SING N N 10 
A1BCW C12 N14  SING N N 11 
A1BCW N14 C15  SING N N 12 
A1BCW C15 C21  SING N N 13 
A1BCW C21 N23  SING N N 14 
A1BCW N23 C24  SING N N 15 
A1BCW C24 C26  SING N N 16 
A1BCW C26 O38  SING N N 17 
A1BCW C24 C34  SING N N 18 
A1BCW C34 C36  SING N N 19 
A1BCW S37 C36  SING N N 20 
A1BCW S37 O39  DOUB N N 21 
A1BCW S37 C40  SING N N 22 
A1BCW S37 O41  DOUB N N 23 
A1BCW C21 O22  DOUB N N 24 
A1BCW C15 C17  SING N N 25 
A1BCW C17 C42  SING N N 26 
A1BCW C42 C43  SING N N 27 
A1BCW C43 C44  SING N N 28 
A1BCW C12 O13  DOUB N N 29 
A1BCW C9  C10  DOUB Y N 30 
A1BCW C7  C6   DOUB Y N 31 
A1BCW C10 C11  SING Y N 32 
A1BCW C44 C42  SING N N 33 
A1BCW C4  H4   SING N N 34 
A1BCW C5  H5   SING N N 35 
A1BCW C6  H6   SING N N 36 
A1BCW C10 H8   SING N N 37 
A1BCW C15 H10  SING N N 38 
A1BCW C17 H17  SING N N 39 
A1BCW C17 H170 SING N N 40 
A1BCW C24 H21  SING N N 41 
A1BCW C26 H260 SING N N 42 
A1BCW C26 H26  SING N N 43 
A1BCW C1  H3   SING N N 44 
A1BCW C1  H2   SING N N 45 
A1BCW C1  H1   SING N N 46 
A1BCW C34 H340 SING N N 47 
A1BCW C34 H34  SING N N 48 
A1BCW C36 H32  SING N N 49 
A1BCW C36 H33  SING N N 50 
A1BCW C40 H40C SING N N 51 
A1BCW C40 H40A SING N N 52 
A1BCW C40 H40B SING N N 53 
A1BCW C42 H42  SING N N 54 
A1BCW C43 H43B SING N N 55 
A1BCW C43 H43A SING N N 56 
A1BCW C44 H44B SING N N 57 
A1BCW C44 H44A SING N N 58 
A1BCW N14 H9   SING N N 59 
A1BCW N23 H20  SING N N 60 
A1BCW N8  H7   SING N N 61 
A1BCW O38 H38  SING N N 62 
# 
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 
A1BCW SMILES           ACDLabs              14.52   "CS(=O)(=O)CCC(CO)NC(=O)C(CC1CC1)NC(=O)c1cc2c(cccc2OC)[NH]1"                                                                                                                                   
A1BCW InChI            InChI                1.06    "InChI=1S/C21H29N3O6S/c1-30-19-5-3-4-16-15(19)11-18(23-16)21(27)24-17(10-13-6-7-13)20(26)22-14(12-25)8-9-31(2,28)29/h3-5,11,13-14,17,23,25H,6-10,12H2,1-2H3,(H,22,26)(H,24,27)/t14-,17+/m1/s1" 
A1BCW InChIKey         InChI                1.06    APWDEHAJEWMWEM-PBHICJAKSA-N                                                                                                                                                                    
A1BCW SMILES_CANONICAL CACTVS               3.385   "COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC3CC3)C(=O)N[C@H](CO)CC[S](C)(=O)=O"                                                                                                                        
A1BCW SMILES           CACTVS               3.385   "COc1cccc2[nH]c(cc12)C(=O)N[CH](CC3CC3)C(=O)N[CH](CO)CC[S](C)(=O)=O"                                                                                                                           
A1BCW SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1cccc2c1cc([nH]2)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](CCS(=O)(=O)C)CO"                                                                                                                         
A1BCW SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1cccc2c1cc([nH]2)C(=O)NC(CC3CC3)C(=O)NC(CCS(=O)(=O)C)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 
A1BCW "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(2S)-3-cyclopropyl-1-{[(2R)-1-hydroxy-4-(methanesulfonyl)butan-2-yl]amino}-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide"                       
A1BCW "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(2~{S})-3-cyclopropyl-1-[[(2~{S})-4-methylsulfonyl-1-oxidanyl-butan-2-yl]amino]-1-oxidanylidene-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 
A1BCW "Create component" 2024-10-07 RCSB 
A1BCW "Modify PCM"       2024-10-07 RCSB 
A1BCW "Initial release"  2025-04-30 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BCW 
_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               C26 
_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      ? 
# 
