data_A1B5N
# 
_chem_comp.id                                    A1B5N 
_chem_comp.name                                  "(3S)-N~1~-methyl-N~1~-(3-methylphenyl)pyrrolidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H19 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-24 
_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                        261.320 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B5N 
_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        7I72 
_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 
A1B5N N1  N1  N 0 1 N N N N N N 9.862  15.995 21.629 1.245  -0.106 -0.214 N1  A1B5N 1  
A1B5N C4  C1  C 0 1 Y N N N N N 6.717  13.327 23.924 -2.604 1.390  -0.229 C4  A1B5N 2  
A1B5N C5  C2  C 0 1 Y N N N N N 7.757  13.436 23.016 -2.365 0.028  -0.103 C5  A1B5N 3  
A1B5N C6  C3  C 0 1 N N N N N N 6.981  15.643 22.313 -0.836 -1.899 -0.429 C6  A1B5N 4  
A1B5N C7  C4  C 0 1 N N N N N N 9.353  15.264 22.654 -0.011 0.371  -0.112 C7  A1B5N 5  
A1B5N C8  C5  C 0 1 N N N N N N 11.142 16.716 21.738 1.643  -1.517 -0.060 C8  A1B5N 6  
A1B5N C10 C6  C 0 1 N N S N N N 10.640 16.020 19.470 3.650  -0.272 -0.503 C10 A1B5N 7  
A1B5N C13 C7  C 0 1 Y N N N N N 8.490  12.307 22.660 -3.423 -0.842 0.128  C13 A1B5N 8  
A1B5N O1  O1  O 0 1 N N N N N N 9.917  17.414 17.651 4.782  1.517  0.540  O1  A1B5N 9  
A1B5N C11 C8  C 0 1 N N N N N N 10.458 16.364 18.000 4.847  0.371  0.149  C11 A1B5N 10 
A1B5N N2  N2  N 0 1 N N N N N N 10.909 15.467 17.134 5.989  -0.329 0.298  N2  A1B5N 11 
A1B5N C9  C9  C 0 1 N N N N N N 11.502 17.013 20.281 3.138  -1.466 0.345  C9  A1B5N 12 
A1B5N C12 C10 C 0 1 N N N N N N 9.344  16.058 20.266 2.445  0.693  -0.503 C12 A1B5N 13 
A1B5N O   O2  O 0 1 N N N N N N 10.006 15.017 23.648 -0.197 1.559  0.069  O   A1B5N 14 
A1B5N N   N3  N 0 1 N N N N N N 8.100  14.719 22.462 -1.061 -0.468 -0.210 N   A1B5N 15 
A1B5N C3  C11 C 0 1 Y N N N N N 6.426  12.099 24.479 -3.892 1.876  -0.117 C3  A1B5N 16 
A1B5N C2  C12 C 0 1 Y N N N N N 7.154  10.983 24.120 -4.943 1.009  0.119  C2  A1B5N 17 
A1B5N C1  C13 C 0 1 Y N N N N N 8.186  11.066 23.203 -4.709 -0.350 0.233  C1  A1B5N 18 
A1B5N C   C14 C 0 1 N N N N N N 8.938  9.831  22.774 -5.857 -1.292 0.490  C   A1B5N 19 
A1B5N H6  H1  H 0 1 N N N N N N 6.138  14.198 24.195 -1.783 2.068  -0.408 H6  A1B5N 20 
A1B5N H7  H2  H 0 1 N N N N N N 7.341  16.590 21.885 -0.225 -2.039 -1.320 H7  A1B5N 21 
A1B5N H8  H3  H 0 1 N N N N N N 6.227  15.201 21.644 -0.323 -2.322 0.434  H8  A1B5N 22 
A1B5N H9  H4  H 0 1 N N N N N N 6.530  15.834 23.298 -1.795 -2.401 -0.563 H9  A1B5N 23 
A1B5N H10 H5  H 0 1 N N N N N N 11.023 17.647 22.312 1.054  -1.994 0.723  H10 A1B5N 24 
A1B5N H11 H6  H 0 1 N N N N N N 11.909 16.087 22.214 1.524  -2.050 -1.004 H11 A1B5N 25 
A1B5N H   H7  H 0 1 N N N N N N 11.083 15.017 19.553 3.890  -0.593 -1.516 H   A1B5N 26 
A1B5N H18 H8  H 0 1 N N N N N N 9.303  12.398 21.955 -3.240 -1.902 0.226  H18 A1B5N 27 
A1B5N H15 H9  H 0 1 N N N N N N 10.816 15.630 16.152 6.041  -1.246 -0.015 H15 A1B5N 28 
A1B5N H14 H10 H 0 1 N N N N N N 11.342 14.628 17.463 6.760  0.085  0.717  H14 A1B5N 29 
A1B5N H12 H11 H 0 1 N N N N N N 11.250 18.052 20.021 3.247  -1.264 1.410  H12 A1B5N 30 
A1B5N H13 H12 H 0 1 N N N N N N 12.573 16.839 20.100 3.649  -2.388 0.069  H13 A1B5N 31 
A1B5N H16 H13 H 0 1 N N N N N N 8.786  16.989 20.087 2.349  1.166  -1.481 H16 A1B5N 32 
A1B5N H17 H14 H 0 1 N N N N N N 8.702  15.195 20.036 2.579  1.453  0.266  H17 A1B5N 33 
A1B5N H5  H15 H 0 1 N N N N N N 5.625  12.010 25.198 -4.079 2.936  -0.214 H5  A1B5N 34 
A1B5N H4  H16 H 0 1 N N N N N N 6.914  10.028 24.563 -5.949 1.392  0.206  H4  A1B5N 35 
A1B5N H2  H17 H 0 1 N N N N N N 8.436  9.379  21.906 -6.271 -1.627 -0.461 H2  A1B5N 36 
A1B5N H3  H18 H 0 1 N N N N N N 9.968  10.105 22.501 -5.501 -2.153 1.055  H3  A1B5N 37 
A1B5N H1  H19 H 0 1 N N N N N N 8.959  9.108  23.603 -6.629 -0.776 1.061  H1  A1B5N 38 
# 
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 
A1B5N C   C1  SING N N 1  
A1B5N C1  C2  SING Y N 2  
A1B5N C2  C3  DOUB Y N 3  
A1B5N C3  C4  SING Y N 4  
A1B5N C4  C5  DOUB Y N 5  
A1B5N C5  N   SING N N 6  
A1B5N C6  N   SING N N 7  
A1B5N N   C7  SING N N 8  
A1B5N O   C7  DOUB N N 9  
A1B5N C7  N1  SING N N 10 
A1B5N N1  C8  SING N N 11 
A1B5N C8  C9  SING N N 12 
A1B5N C9  C10 SING N N 13 
A1B5N C10 C11 SING N N 14 
A1B5N N2  C11 SING N N 15 
A1B5N C11 O1  DOUB N N 16 
A1B5N C12 C10 SING N N 17 
A1B5N N1  C12 SING N N 18 
A1B5N C13 C5  SING Y N 19 
A1B5N C1  C13 DOUB Y N 20 
A1B5N C4  H6  SING N N 21 
A1B5N C6  H7  SING N N 22 
A1B5N C6  H8  SING N N 23 
A1B5N C6  H9  SING N N 24 
A1B5N C8  H10 SING N N 25 
A1B5N C8  H11 SING N N 26 
A1B5N C10 H   SING N N 27 
A1B5N C13 H18 SING N N 28 
A1B5N N2  H15 SING N N 29 
A1B5N N2  H14 SING N N 30 
A1B5N C9  H12 SING N N 31 
A1B5N C9  H13 SING N N 32 
A1B5N C12 H16 SING N N 33 
A1B5N C12 H17 SING N N 34 
A1B5N C3  H5  SING N N 35 
A1B5N C2  H4  SING N N 36 
A1B5N C   H2  SING N N 37 
A1B5N C   H3  SING N N 38 
A1B5N C   H1  SING N N 39 
# 
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 
A1B5N SMILES           ACDLabs              14.52   "O=C(N)C1CCN(C1)C(=O)N(C)c1cc(C)ccc1"                                                                                       
A1B5N InChI            InChI                1.06    "InChI=1S/C14H19N3O2/c1-10-4-3-5-12(8-10)16(2)14(19)17-7-6-11(9-17)13(15)18/h3-5,8,11H,6-7,9H2,1-2H3,(H2,15,18)/t11-/m0/s1" 
A1B5N InChIKey         InChI                1.06    SACRPFIJTOHFAQ-NSHDSACASA-N                                                                                                 
A1B5N SMILES_CANONICAL CACTVS               3.385   "CN(C(=O)N1CC[C@@H](C1)C(N)=O)c2cccc(C)c2"                                                                                  
A1B5N SMILES           CACTVS               3.385   "CN(C(=O)N1CC[CH](C1)C(N)=O)c2cccc(C)c2"                                                                                    
A1B5N SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(c1)N(C)C(=O)N2CC[C@@H](C2)C(=O)N"                                                                                  
A1B5N SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(c1)N(C)C(=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 
A1B5N "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-methyl-N~1~-(3-methylphenyl)pyrrolidine-1,3-dicarboxamide"      
A1B5N "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-methyl-~{N}1-(3-methylphenyl)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 
A1B5N "Create component" 2025-03-24 RCSB 
A1B5N "Initial release"  2025-04-02 RCSB 
# 
