data_A1B1N
# 
_chem_comp.id                                    A1B1N 
_chem_comp.name                                  "(3S)-N~1~-(2-methoxypyridin-3-yl)pyrrolidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H16 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-19 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        264.280 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B1N 
_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        7I3F 
_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 
A1B1N N1  N1  N 0 1 N N N N N N 7.980  14.500 22.588 0.970  0.316  0.059  N1  A1B1N 1  
A1B1N N3  N2  N 0 1 N N N N N N 9.951  17.359 17.981 -5.634 -1.034 -0.591 N3  A1B1N 2  
A1B1N C4  C1  C 0 1 Y N N N N N 6.311  14.048 24.351 2.313  -1.676 0.374  C4  A1B1N 3  
A1B1N C5  C2  C 0 1 Y N N N N N 7.311  13.627 23.492 2.222  -0.308 0.151  C5  A1B1N 4  
A1B1N C6  C3  C 0 1 N N N N N N 9.208  15.037 22.858 -0.113 -0.398 -0.308 C6  A1B1N 5  
A1B1N C7  C4  C 0 1 N N N N N N 11.185 16.252 21.967 -1.629 1.558  0.122  C7  A1B1N 6  
A1B1N C8  C5  C 0 1 N N N N N N 11.482 16.773 20.577 -3.111 1.534  0.572  C8  A1B1N 7  
A1B1N C10 C6  C 0 1 N N N N N N 10.524 16.192 18.191 -4.949 -0.130 0.137  C10 A1B1N 8  
A1B1N O2  O1  O 0 1 N N N N N N 10.885 15.448 17.257 -5.315 0.148  1.259  O2  A1B1N 9  
A1B1N C9  C7  C 0 1 N N S N N N 10.720 15.792 19.646 -3.728 0.536  -0.444 C9  A1B1N 10 
A1B1N C11 C8  C 0 1 N N N N N N 9.406  15.594 20.413 -2.595 -0.489 -0.655 C11 A1B1N 11 
A1B1N N2  N3  N 0 1 N N N N N N 9.839  15.649 21.816 -1.335 0.171  -0.282 N2  A1B1N 12 
A1B1N O1  O2  O 0 1 N N N N N N 9.691  14.991 23.991 0.012  -1.554 -0.661 O1  A1B1N 13 
A1B1N C1  C9  C 0 1 Y N N N N N 7.668  12.263 23.471 3.395  0.436  0.021  C1  A1B1N 14 
A1B1N O   O3  O 0 1 N N N N N N 8.632  11.904 22.580 3.323  1.774  -0.197 O   A1B1N 15 
A1B1N C   C10 C 0 1 N N N N N N 8.986  10.508 22.501 4.560  2.478  -0.321 C   A1B1N 16 
A1B1N C3  C11 C 0 1 Y N N N N N 5.697  13.091 25.152 3.575  -2.248 0.463  C3  A1B1N 17 
A1B1N C2  C12 C 0 1 Y N N N N N 6.103  11.777 25.057 4.692  -1.447 0.330  C2  A1B1N 18 
A1B1N N   N4  N 0 1 Y N N N N N 7.076  11.350 24.234 4.576  -0.151 0.108  N   A1B1N 19 
A1B1N H7  H1  H 0 1 N N N N N N 7.535  14.729 21.722 0.883  1.260  0.263  H7  A1B1N 20 
A1B1N H13 H2  H 0 1 N N N N N N 9.791  17.677 17.046 -6.419 -1.463 -0.217 H13 A1B1N 21 
A1B1N H12 H3  H 0 1 N N N N N N 9.675  17.927 18.756 -5.341 -1.257 -1.488 H12 A1B1N 22 
A1B1N H6  H4  H 0 1 N N N N N N 6.017  15.086 24.398 1.424  -2.280 0.479  H6  A1B1N 23 
A1B1N H8  H5  H 0 1 N N N N N N 11.171 17.071 22.702 -1.499 2.235  -0.722 H8  A1B1N 24 
A1B1N H9  H6  H 0 1 N N N N N N 11.924 15.497 22.273 -0.986 1.857  0.950  H9  A1B1N 25 
A1B1N H10 H7  H 0 1 N N N N N N 11.108 17.800 20.455 -3.204 1.160  1.591  H10 A1B1N 26 
A1B1N H11 H8  H 0 1 N N N N N N 12.562 16.749 20.372 -3.564 2.520  0.476  H11 A1B1N 27 
A1B1N H   H9  H 0 1 N N N N N N 11.262 14.835 19.661 -3.974 1.041  -1.379 H   A1B1N 28 
A1B1N H14 H10 H 0 1 N N N N N N 8.690  16.398 20.187 -2.759 -1.359 -0.019 H14 A1B1N 29 
A1B1N H15 H11 H 0 1 N N N N N N 8.951  14.621 20.176 -2.561 -0.795 -1.700 H15 A1B1N 30 
A1B1N H2  H12 H 0 1 N N N N N N 9.772  10.371 21.744 5.125  2.075  -1.162 H2  A1B1N 31 
A1B1N H1  H13 H 0 1 N N N N N N 9.356  10.168 23.479 4.360  3.536  -0.492 H1  A1B1N 32 
A1B1N H3  H14 H 0 1 N N N N N N 8.100  9.920  22.220 5.139  2.362  0.595  H3  A1B1N 33 
A1B1N H5  H15 H 0 1 N N N N N N 4.913  13.373 25.839 3.682  -3.309 0.636  H5  A1B1N 34 
A1B1N H4  H16 H 0 1 N N N N N N 5.610  11.047 25.681 5.674  -1.890 0.399  H4  A1B1N 35 
# 
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 
A1B1N C   O   SING N N 1  
A1B1N O   C1  SING N N 2  
A1B1N C1  N   DOUB Y N 3  
A1B1N N   C2  SING Y N 4  
A1B1N C2  C3  DOUB Y N 5  
A1B1N C3  C4  SING Y N 6  
A1B1N C4  C5  DOUB Y N 7  
A1B1N C1  C5  SING Y N 8  
A1B1N C5  N1  SING N N 9  
A1B1N N1  C6  SING N N 10 
A1B1N O1  C6  DOUB N N 11 
A1B1N C6  N2  SING N N 12 
A1B1N N2  C7  SING N N 13 
A1B1N C7  C8  SING N N 14 
A1B1N C8  C9  SING N N 15 
A1B1N C9  C10 SING N N 16 
A1B1N N3  C10 SING N N 17 
A1B1N C10 O2  DOUB N N 18 
A1B1N C11 C9  SING N N 19 
A1B1N N2  C11 SING N N 20 
A1B1N N1  H7  SING N N 21 
A1B1N N3  H13 SING N N 22 
A1B1N N3  H12 SING N N 23 
A1B1N C4  H6  SING N N 24 
A1B1N C7  H8  SING N N 25 
A1B1N C7  H9  SING N N 26 
A1B1N C8  H10 SING N N 27 
A1B1N C8  H11 SING N N 28 
A1B1N C9  H   SING N N 29 
A1B1N C11 H14 SING N N 30 
A1B1N C11 H15 SING N N 31 
A1B1N C   H2  SING N N 32 
A1B1N C   H1  SING N N 33 
A1B1N C   H3  SING N N 34 
A1B1N C3  H5  SING N N 35 
A1B1N C2  H4  SING N N 36 
# 
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 
A1B1N SMILES           ACDLabs              14.52   "O=C(N)C1CCN(C1)C(=O)Nc1cccnc1OC"                                                                                                
A1B1N InChI            InChI                1.06    "InChI=1S/C12H16N4O3/c1-19-11-9(3-2-5-14-11)15-12(18)16-6-4-8(7-16)10(13)17/h2-3,5,8H,4,6-7H2,1H3,(H2,13,17)(H,15,18)/t8-/m0/s1" 
A1B1N InChIKey         InChI                1.06    IOCUHOZGYZOKAP-QMMMGPOBSA-N                                                                                                      
A1B1N SMILES_CANONICAL CACTVS               3.385   "COc1ncccc1NC(=O)N2CC[C@@H](C2)C(N)=O"                                                                                           
A1B1N SMILES           CACTVS               3.385   "COc1ncccc1NC(=O)N2CC[CH](C2)C(N)=O"                                                                                             
A1B1N SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1c(cccn1)NC(=O)N2CC[C@@H](C2)C(=O)N"                                                                                         
A1B1N SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1c(cccn1)NC(=O)N2CCC(C2)C(=O)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 
A1B1N "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-(2-methoxypyridin-3-yl)pyrrolidine-1,3-dicarboxamide"     
A1B1N "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-(2-methoxypyridin-3-yl)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 
A1B1N "Create component" 2025-03-19 RCSB 
A1B1N "Initial release"  2025-04-02 RCSB 
# 
