data_A1BCY
# 
_chem_comp.id                                    A1BCY 
_chem_comp.name                                  "N-[(2S)-3-cyclopropyl-1-{[(1Z,2S)-1-imino-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 H28 N4 O5 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                        448.536 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BCY 
_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        9DU2 
_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 
A1BCY C4   C1  C 0 1 Y N N N N N -23.529 -11.335 -3.475 7.494  -1.256 -0.756 C4   A1BCY 1  
A1BCY C5   C2  C 0 1 Y N N N N N -22.872 -10.153 -3.144 7.025  -1.156 -2.058 C5   A1BCY 2  
A1BCY C6   C3  C 0 1 Y N N N N N -22.204 -10.014 -1.932 5.710  -0.831 -2.309 C6   A1BCY 3  
A1BCY C7   C4  C 0 1 Y N N N N N -22.209 -11.094 -1.050 4.835  -0.597 -1.253 C7   A1BCY 4  
A1BCY C10  C5  C 0 1 Y N N N N N -22.621 -13.199 -0.269 4.208  -0.409 0.920  C10  A1BCY 5  
A1BCY C15  C6  C 0 1 N N S N N N -20.975 -14.712 3.532  -0.547 0.773  0.216  C15  A1BCY 6  
A1BCY C17  C7  C 0 1 N N N N N N -21.704 -15.984 3.967  -0.623 2.278  0.482  C17  A1BCY 7  
A1BCY C21  C8  C 0 1 N N N N N N -19.455 -14.827 3.485  -1.566 0.395  -0.827 C21  A1BCY 8  
A1BCY C24  C9  C 0 1 N N S N N N -17.350 -14.574 4.715  -3.868 0.252  -1.616 C24  A1BCY 9  
A1BCY C26  C10 C 0 1 N N N N N N -16.865 -15.312 5.924  -3.997 1.369  -2.619 C26  A1BCY 10 
A1BCY C1   C11 C 0 1 N N N N N N -24.771 -13.786 -4.089 8.485  -1.481 1.748  C1   A1BCY 11 
A1BCY C11  C12 C 0 1 Y N N N N N -22.867 -12.303 -1.356 5.303  -0.696 0.072  C11  A1BCY 12 
A1BCY C12  C13 C 0 1 N N N N N N -21.243 -12.976 1.902  1.786  0.194  0.616  C12  A1BCY 13 
A1BCY C3   C14 C 0 1 Y N N N N N -23.530 -12.409 -2.589 6.647  -1.029 0.311  C3   A1BCY 14 
A1BCY C34  C15 C 0 1 N N N N N N -16.914 -13.111 4.676  -5.220 0.011  -0.943 C34  A1BCY 15 
A1BCY C36  C16 C 0 1 N N N N N N -15.484 -12.952 4.171  -5.120 -1.202 -0.016 C36  A1BCY 16 
A1BCY C40  C17 C 0 1 N N N N N N -15.579 -11.107 2.068  -6.378 -2.941 1.811  C40  A1BCY 17 
A1BCY C42  C18 C 0 1 N N N N N N -23.191 -15.749 4.207  0.323  2.642  1.628  C42  A1BCY 18 
A1BCY C43  C19 C 0 1 N N N N N N -23.605 -14.852 5.310  0.305  4.088  2.127  C43  A1BCY 19 
A1BCY C44  C20 C 0 1 N N N N N N -23.845 -16.317 5.407  1.492  3.575  1.309  C44  A1BCY 20 
A1BCY C9   C21 C 0 1 Y N N N N N -21.840 -12.530 0.646  3.131  -0.150 0.134  C9   A1BCY 21 
A1BCY N14  N1  N 0 1 N N N N N N -21.523 -14.231 2.272  0.794  0.430  -0.265 N14  A1BCY 22 
A1BCY N23  N2  N 0 1 N N N N N N -18.811 -14.614 4.641  -2.876 0.619  -0.602 N23  A1BCY 23 
A1BCY N38  N3  N 0 1 N N N N N N -15.740 -15.936 6.154  -3.291 2.428  -2.493 N38  A1BCY 24 
A1BCY N8   N4  N 0 1 Y N N N N N -21.587 -11.255 0.183  3.502  -0.262 -1.194 N8   A1BCY 25 
A1BCY O13  O1  O 0 1 N N N N N N -20.485 -12.239 2.557  1.568  0.265  1.811  O13  A1BCY 26 
A1BCY O2   O2  O 0 1 N N N N N N -24.142 -13.606 -2.821 7.109  -1.133 1.584  O2   A1BCY 27 
A1BCY O22  O3  O 0 1 N N N N N N -18.881 -15.099 2.431  -1.209 -0.111 -1.870 O22  A1BCY 28 
A1BCY O39  O4  O 0 1 N N N N N N -13.673 -11.096 3.841  -7.008 -0.387 1.634  O39  A1BCY 29 
A1BCY O41  O5  O 0 1 N N N N N N -15.925 -10.402 4.552  -7.667 -1.854 -0.216 O41  A1BCY 30 
A1BCY S37  S1  S 0 1 N N N N N N -15.099 -11.267 3.750  -6.724 -1.487 0.782  S37  A1BCY 31 
A1BCY H4   H1  H 0 1 N N N N N N -24.040 -11.419 -4.423 8.526  -1.516 -0.576 H4   A1BCY 32 
A1BCY H5   H2  H 0 1 N N N N N N -22.881 -9.328  -3.841 7.698  -1.336 -2.883 H5   A1BCY 33 
A1BCY H6   H3  H 0 1 N N N N N N -21.695 -9.095  -1.681 5.358  -0.756 -3.328 H6   A1BCY 34 
A1BCY H8   H4  H 0 1 N N N N N N -22.981 -14.213 -0.182 4.225  -0.399 2.000  H8   A1BCY 35 
A1BCY H10  H5  H 0 1 N N N N N N -21.203 -13.952 4.294  -0.752 0.230  1.138  H10  A1BCY 36 
A1BCY H17  H6  H 0 1 N N N N N N -21.589 -16.744 3.180  -0.332 2.821  -0.416 H17  A1BCY 37 
A1BCY H170 H7  H 0 0 N N N N N N -21.249 -16.350 4.899  -1.644 2.547  0.755  H170 A1BCY 38 
A1BCY H21  H8  H 0 1 N N N N N N -16.940 -15.071 3.823  -3.548 -0.658 -2.124 H21  A1BCY 39 
A1BCY H23  H9  H 0 1 N N N N N N -17.564 -15.332 6.747  -4.687 1.275  -3.445 H23  A1BCY 40 
A1BCY H3   H10 H 0 1 N N N N N N -25.220 -14.789 -4.137 8.723  -1.530 2.811  H3   A1BCY 41 
A1BCY H1   H11 H 0 1 N N N N N N -25.556 -13.026 -4.220 8.672  -2.452 1.289  H1   A1BCY 42 
A1BCY H2   H12 H 0 1 N N N N N N -24.022 -13.681 -4.888 9.110  -0.727 1.270  H2   A1BCY 43 
A1BCY H34  H13 H 0 1 N N N N N N -17.590 -12.557 4.008  -5.498 0.890  -0.361 H34  A1BCY 44 
A1BCY H340 H14 H 0 0 N N N N N N -16.980 -12.694 5.692  -5.977 -0.175 -1.705 H340 A1BCY 45 
A1BCY H33  H15 H 0 1 N N N N N N -14.792 -13.287 4.958  -4.842 -2.081 -0.597 H33  A1BCY 46 
A1BCY H32  H16 H 0 1 N N N N N N -15.353 -13.579 3.276  -4.363 -1.016 0.746  H32  A1BCY 47 
A1BCY H40B H17 H 0 0 N N N N N N -15.373 -10.083 1.723  -5.584 -2.703 2.519  H40B A1BCY 48 
A1BCY H40A H18 H 0 0 N N N N N N -15.010 -11.822 1.455  -7.278 -3.223 2.356  H40A A1BCY 49 
A1BCY H40C H19 H 0 0 N N N N N N -16.655 -11.317 1.972  -6.062 -3.769 1.176  H40C A1BCY 50 
A1BCY H42  H20 H 0 1 N N N N N N -23.809 -15.708 3.298  0.492  1.857  2.366  H42  A1BCY 51 
A1BCY H43B H21 H 0 0 N N N N N N -22.845 -14.375 5.947  -0.381 4.780  1.639  H43B A1BCY 52 
A1BCY H43A H22 H 0 0 N N N N N N -24.452 -14.163 5.171  0.463  4.255  3.193  H43A A1BCY 53 
A1BCY H44B H23 H 0 0 N N N N N N -23.263 -16.924 6.116  2.431  3.405  1.837  H44B A1BCY 54 
A1BCY H44A H24 H 0 0 N N N N N N -24.869 -16.713 5.340  1.587  3.931  0.283  H44A A1BCY 55 
A1BCY H9   H25 H 0 1 N N N N N N -22.092 -14.821 1.700  0.968  0.373  -1.218 H9   A1BCY 56 
A1BCY H20  H26 H 0 1 N N N N N N -19.344 -14.479 5.476  -3.162 1.024  0.232  H20  A1BCY 57 
A1BCY H38  H27 H 0 1 N N N N N N -15.714 -16.336 7.070  -3.375 3.147  -3.139 H38  A1BCY 58 
A1BCY H7   H28 H 0 1 N N N N N N -21.045 -10.561 0.657  2.920  -0.126 -1.957 H7   A1BCY 59 
# 
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 
A1BCY C1  O2   SING N N 1  
A1BCY O2  C3   SING N N 2  
A1BCY C3  C11  DOUB Y N 3  
A1BCY C11 C10  SING Y N 4  
A1BCY C10 C9   DOUB Y N 5  
A1BCY C9  C12  SING N N 6  
A1BCY C12 N14  SING N N 7  
A1BCY N14 C15  SING N N 8  
A1BCY C15 C21  SING N N 9  
A1BCY C21 N23  SING N N 10 
A1BCY N23 C24  SING N N 11 
A1BCY C24 C26  SING N N 12 
A1BCY C26 N38  DOUB N N 13 
A1BCY C24 C34  SING N N 14 
A1BCY C34 C36  SING N N 15 
A1BCY S37 C36  SING N N 16 
A1BCY S37 O39  DOUB N N 17 
A1BCY S37 C40  SING N N 18 
A1BCY S37 O41  DOUB N N 19 
A1BCY C21 O22  DOUB N N 20 
A1BCY C15 C17  SING N N 21 
A1BCY C17 C42  SING N N 22 
A1BCY C42 C43  SING N N 23 
A1BCY C43 C44  SING N N 24 
A1BCY C12 O13  DOUB N N 25 
A1BCY C9  N8   SING Y N 26 
A1BCY N8  C7   SING Y N 27 
A1BCY C7  C6   DOUB Y N 28 
A1BCY C6  C5   SING Y N 29 
A1BCY C5  C4   DOUB Y N 30 
A1BCY C4  C3   SING Y N 31 
A1BCY C7  C11  SING Y N 32 
A1BCY C44 C42  SING N N 33 
A1BCY C4  H4   SING N N 34 
A1BCY C5  H5   SING N N 35 
A1BCY C6  H6   SING N N 36 
A1BCY C10 H8   SING N N 37 
A1BCY C15 H10  SING N N 38 
A1BCY C17 H17  SING N N 39 
A1BCY C17 H170 SING N N 40 
A1BCY C24 H21  SING N N 41 
A1BCY C26 H23  SING N N 42 
A1BCY C1  H3   SING N N 43 
A1BCY C1  H1   SING N N 44 
A1BCY C1  H2   SING N N 45 
A1BCY C34 H34  SING N N 46 
A1BCY C34 H340 SING N N 47 
A1BCY C36 H33  SING N N 48 
A1BCY C36 H32  SING N N 49 
A1BCY C40 H40B SING N N 50 
A1BCY C40 H40A SING N N 51 
A1BCY C40 H40C SING N N 52 
A1BCY C42 H42  SING N N 53 
A1BCY C43 H43B SING N N 54 
A1BCY C43 H43A SING N N 55 
A1BCY C44 H44B SING N N 56 
A1BCY C44 H44A SING N N 57 
A1BCY N14 H9   SING N N 58 
A1BCY N23 H20  SING N N 59 
A1BCY N38 H38  SING N N 60 
A1BCY N8  H7   SING N N 61 
# 
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 
A1BCY SMILES           ACDLabs              14.52   "CS(=O)(=O)CCC(C=N)NC(=O)C(CC1CC1)NC(=O)c1cc2c(cccc2OC)[NH]1"                                                                                                                                    
A1BCY InChI            InChI                1.06    "InChI=1S/C21H28N4O5S/c1-30-19-5-3-4-16-15(19)11-18(24-16)21(27)25-17(10-13-6-7-13)20(26)23-14(12-22)8-9-31(2,28)29/h3-5,11-14,17,22,24H,6-10H2,1-2H3,(H,23,26)(H,25,27)/b22-12+/t14-,17-/m0/s1" 
A1BCY InChIKey         InChI                1.06    ULZDIEQSFFSWTK-RWPQHDDLSA-N                                                                                                                                                                      
A1BCY SMILES_CANONICAL CACTVS               3.385   "COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](CC[S](C)(=O)=O)C=N"                                                                                                                        
A1BCY SMILES           CACTVS               3.385   "COc1cccc2[nH]c(cc12)C(=O)N[CH](CC3CC3)C(=O)N[CH](CC[S](C)(=O)=O)C=N"                                                                                                                            
A1BCY 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)C=N"                                                                                                                          
A1BCY SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1cccc2c1cc([nH]2)C(=O)NC(CC3CC3)C(=O)NC(CCS(=O)(=O)C)C=N"                                                                                                                                    
# 
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 
A1BCY "SYSTEMATIC NAME" ACDLabs              14.52   "N-[(2S)-3-cyclopropyl-1-{[(1Z,2S)-1-imino-4-(methanesulfonyl)butan-2-yl]amino}-1-oxopropan-2-yl]-4-methoxy-1H-indole-2-carboxamide"                         
A1BCY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[(2~{S})-1-[[(2~{S})-1-azanylidene-4-methylsulfonyl-butan-2-yl]amino]-3-cyclopropyl-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 
A1BCY "Create component" 2024-10-07 RCSB 
A1BCY "Modify PCM"       2024-10-07 RCSB 
A1BCY "Initial release"  2025-04-30 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BCY 
_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      ? 
# 
