data_A1BSL
# 
_chem_comp.id                                    A1BSL 
_chem_comp.name                                  "(3S)-N~1~-(2-chloro-6-methoxyphenyl)pyrrolidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 Cl N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-14 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        297.737 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BSL 
_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        7HWV 
_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 
A1BSL N1  N1  N  0 1 N N N N N N 10.301 14.537 22.172 1.475  -0.305 0.144  N1  A1BSL 1  
A1BSL C4  C1  C  0 1 Y N N N N N 6.501  11.704 25.639 -4.183 -1.034 -0.427 C4  A1BSL 2  
A1BSL C5  C2  C  0 1 Y N N N N N 7.107  12.610 24.791 -2.866 -1.143 -0.016 C5  A1BSL 3  
A1BSL C6  C3  C  0 1 Y N N N N N 8.030  12.214 23.824 -2.127 0.001  0.250  C6  A1BSL 4  
A1BSL C7  C4  C  0 1 N N N N N N 9.772  13.785 23.179 0.200  -0.105 -0.246 C7  A1BSL 5  
A1BSL C8  C5  C  0 1 N N N N N N 11.563 15.289 22.319 1.923  -0.535 1.530  C8  A1BSL 6  
A1BSL C10 C6  C  0 1 N N S N N N 11.055 14.894 20.003 3.888  -0.570 0.147  C10 A1BSL 7  
A1BSL O2  O1  O  0 1 N N N N N N 10.195 16.481 18.419 5.507  1.130  0.384  O2  A1BSL 8  
A1BSL C11 C7  C  0 1 N N N N N N 10.760 15.400 18.600 5.050  0.262  -0.329 C11 A1BSL 9  
A1BSL N2  N2  N  0 1 N N N N N N 11.039 14.556 17.609 5.583  0.041  -1.547 N2  A1BSL 10 
A1BSL C9  C8  C  0 1 N N N N N N 11.757 15.906 20.936 3.409  -0.096 1.544  C9  A1BSL 11 
A1BSL C12 C9  C  0 1 N N N N N N 9.779  14.607 20.803 2.648  -0.334 -0.742 C12 A1BSL 12 
A1BSL O1  O2  O  0 1 N N N N N N 10.361 13.669 24.248 -0.054 0.075  -1.421 O1  A1BSL 13 
A1BSL N   N3  N  0 1 N N N N N N 8.592  13.152 22.902 -0.792 -0.106 0.666  N   A1BSL 14 
A1BSL C1  C10 C  0 1 Y N N N N N 8.347  10.850 23.722 -2.714 1.255  0.103  C1  A1BSL 15 
A1BSL O   O3  O  0 1 N N N N N N 9.314  10.544 22.799 -1.995 2.379  0.368  O   A1BSL 16 
A1BSL C   C11 C  0 1 N N N N N N 9.742  9.178  22.683 -2.664 3.631  0.201  C   A1BSL 17 
A1BSL CL  CL1 CL 0 0 N N N N N N 6.621  14.269 24.884 -2.140 -2.709 0.166  CL  A1BSL 18 
A1BSL C3  C12 C  0 1 Y N N N N N 6.797  10.359 25.509 -4.762 0.212  -0.578 C3  A1BSL 19 
A1BSL C2  C13 C  0 1 Y N N N N N 7.713  9.929  24.551 -4.033 1.355  -0.308 C2  A1BSL 20 
A1BSL H6  H1  H  0 1 N N N N N N 5.805  12.041 26.393 -4.758 -1.924 -0.634 H6  A1BSL 21 
A1BSL H8  H2  H  0 1 N N N N N N 11.472 16.068 23.090 1.341  0.072  2.223  H8  A1BSL 22 
A1BSL H9  H3  H  0 1 N N N N N N 12.396 14.617 22.573 1.838  -1.591 1.785  H9  A1BSL 23 
A1BSL H   H4  H  0 1 N N N N N N 11.661 13.978 19.943 4.154  -1.627 0.169  H   A1BSL 24 
A1BSL H13 H5  H  0 1 N N N N N N 10.789 14.788 16.669 5.218  -0.654 -2.118 H13 A1BSL 25 
A1BSL H12 H6  H  0 1 N N N N N N 11.499 13.690 17.804 6.332  0.576  -1.854 H12 A1BSL 26 
A1BSL H10 H7  H  0 1 N N N N N N 11.282 16.896 20.875 3.495  0.987  1.640  H10 A1BSL 27 
A1BSL H11 H8  H  0 1 N N N N N N 12.825 15.996 20.689 3.958  -0.602 2.338  H11 A1BSL 28 
A1BSL H14 H9  H  0 1 N N N N N N 9.045  15.419 20.694 2.548  -1.147 -1.462 H14 A1BSL 29 
A1BSL H15 H10 H  0 1 N N N N N N 9.320  13.655 20.499 2.742  0.618  -1.265 H15 A1BSL 30 
A1BSL H7  H11 H  0 1 N N N N N N 8.116  13.347 22.044 -0.582 -0.181 1.610  H7  A1BSL 31 
A1BSL H2  H12 H  0 1 N N N N N N 10.516 9.100  21.905 -1.980 4.444  0.445  H2  A1BSL 32 
A1BSL H1  H13 H  0 1 N N N N N N 10.155 8.840  23.645 -2.994 3.731  -0.833 H1  A1BSL 33 
A1BSL H3  H14 H  0 1 N N N N N N 8.883  8.547  22.410 -3.528 3.672  0.864  H3  A1BSL 34 
A1BSL H5  H15 H  0 1 N N N N N N 6.316  9.638  26.153 -5.790 0.292  -0.899 H5  A1BSL 35 
A1BSL H4  H16 H  0 1 N N N N N N 7.932  8.876  24.451 -4.490 2.327  -0.423 H4  A1BSL 36 
# 
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 
A1BSL C   O   SING N N 1  
A1BSL O   C1  SING N N 2  
A1BSL C1  C2  DOUB Y N 3  
A1BSL C2  C3  SING Y N 4  
A1BSL C3  C4  DOUB Y N 5  
A1BSL C4  C5  SING Y N 6  
A1BSL CL  C5  SING N N 7  
A1BSL C5  C6  DOUB Y N 8  
A1BSL C1  C6  SING Y N 9  
A1BSL C6  N   SING N N 10 
A1BSL N   C7  SING N N 11 
A1BSL O1  C7  DOUB N N 12 
A1BSL C7  N1  SING N N 13 
A1BSL N1  C8  SING N N 14 
A1BSL C8  C9  SING N N 15 
A1BSL C9  C10 SING N N 16 
A1BSL C10 C11 SING N N 17 
A1BSL N2  C11 SING N N 18 
A1BSL C11 O2  DOUB N N 19 
A1BSL C12 C10 SING N N 20 
A1BSL N1  C12 SING N N 21 
A1BSL C4  H6  SING N N 22 
A1BSL C8  H8  SING N N 23 
A1BSL C8  H9  SING N N 24 
A1BSL C10 H   SING N N 25 
A1BSL N2  H13 SING N N 26 
A1BSL N2  H12 SING N N 27 
A1BSL C9  H10 SING N N 28 
A1BSL C9  H11 SING N N 29 
A1BSL C12 H14 SING N N 30 
A1BSL C12 H15 SING N N 31 
A1BSL N   H7  SING N N 32 
A1BSL C   H2  SING N N 33 
A1BSL C   H1  SING N N 34 
A1BSL C   H3  SING N N 35 
A1BSL C3  H5  SING N N 36 
A1BSL C2  H4  SING N N 37 
# 
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 
A1BSL SMILES           ACDLabs              14.52   "O=C(N)C1CCN(C1)C(=O)Nc1c(OC)cccc1Cl"                                                                                             
A1BSL InChI            InChI                1.06    "InChI=1S/C13H16ClN3O3/c1-20-10-4-2-3-9(14)11(10)16-13(19)17-6-5-8(7-17)12(15)18/h2-4,8H,5-7H2,1H3,(H2,15,18)(H,16,19)/t8-/m0/s1" 
A1BSL InChIKey         InChI                1.06    MROSVTPISGFMGH-QMMMGPOBSA-N                                                                                                       
A1BSL SMILES_CANONICAL CACTVS               3.385   "COc1cccc(Cl)c1NC(=O)N2CC[C@@H](C2)C(N)=O"                                                                                        
A1BSL SMILES           CACTVS               3.385   "COc1cccc(Cl)c1NC(=O)N2CC[CH](C2)C(N)=O"                                                                                          
A1BSL SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1cccc(c1NC(=O)N2CC[C@@H](C2)C(=O)N)Cl"                                                                                        
A1BSL SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1cccc(c1NC(=O)N2CCC(C2)C(=O)N)Cl"                                                                                             
# 
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 
A1BSL "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-(2-chloro-6-methoxyphenyl)pyrrolidine-1,3-dicarboxamide"         
A1BSL "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(2-chloranyl-6-methoxy-phenyl)pyrrolidine-1,3-dicarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BSL "Create component" 2025-01-14 RCSB 
A1BSL "Initial release"  2025-02-26 RCSB 
# 
