data_A1B53
# 
_chem_comp.id                                    A1B53 
_chem_comp.name                                  "(3S)-1-[(1S)-2-(methylamino)-1-(3-methylphenyl)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H19 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-24 
_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                        289.330 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B53 
_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        7I7U 
_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 
A1B53 N1  N1  N 0 1 N N N N N N 9.285  15.471 21.761 -0.759 0.374  -0.279 N1  A1B53 1  
A1B53 C4  C1  C 0 1 Y N N N N N 7.193  13.353 24.102 1.948  -0.187 1.144  C4  A1B53 2  
A1B53 C5  C2  C 0 1 Y N N N N N 6.999  12.027 24.439 2.814  -1.074 1.756  C5  A1B53 3  
A1B53 C6  C3  C 0 1 Y N N N N N 7.756  11.043 23.831 3.270  -2.182 1.068  C6  A1B53 4  
A1B53 C7  C4  C 0 1 Y N N N N N 8.748  11.370 22.915 2.861  -2.404 -0.234 C7  A1B53 5  
A1B53 C8  C5  C 0 1 N N N N N N 9.623  10.300 22.316 3.358  -3.612 -0.985 C8  A1B53 6  
A1B53 C10 C6  C 0 1 N N N N N N 9.220  15.303 20.303 -1.902 -0.128 -1.050 C10 A1B53 7  
A1B53 C13 C7  C 0 1 N N N N N N 11.163 16.573 20.952 -2.574 0.344  1.203  C13 A1B53 8  
A1B53 O2  O1  O 0 1 N N N N N N 10.644 16.396 23.339 -0.352 1.061  1.844  O2  A1B53 9  
A1B53 C14 C8  C 0 1 N N N N N N 10.391 16.130 22.175 -1.106 0.642  0.991  C14 A1B53 10 
A1B53 C11 C9  C 0 1 N N S N N N 10.628 15.642 19.849 -3.153 0.254  -0.228 C11 A1B53 11 
A1B53 C12 C10 C 0 1 N N N N N N 10.604 16.259 18.460 -4.206 -0.821 -0.317 C12 A1B53 12 
A1B53 O1  O2  O 0 1 N N N N N N 10.072 17.355 18.254 -4.000 -1.818 -0.975 O1  A1B53 13 
A1B53 N2  N2  N 0 1 N N N N N N 11.048 15.489 17.474 -5.376 -0.673 0.336  N2  A1B53 14 
A1B53 C2  C11 C 0 1 N N R N N N 8.154  15.146 22.646 0.590  0.554  -0.823 C2  A1B53 15 
A1B53 C1  C12 C 0 1 N N N N N N 6.823  15.483 21.947 1.051  1.965  -0.567 C1  A1B53 16 
A1B53 O   O3  O 0 1 N N N N N N 6.379  14.764 21.050 0.325  2.744  0.014  O   A1B53 17 
A1B53 N   N3  N 0 1 N N N N N N 6.250  16.609 22.337 2.270  2.362  -0.982 N   A1B53 18 
A1B53 C   C13 C 0 1 N N N N N N 4.978  17.045 21.792 2.718  3.734  -0.732 C   A1B53 19 
A1B53 C3  C14 C 0 1 Y N N N N N 8.154  13.712 23.164 1.534  -0.412 -0.156 C3  A1B53 20 
A1B53 C9  C15 C 0 1 Y N N N N N 8.940  12.713 22.599 1.995  -1.518 -0.846 C9  A1B53 21 
A1B53 H6  H1  H 0 1 N N N N N N 6.592  14.118 24.572 1.592  0.679  1.682  H6  A1B53 22 
A1B53 H7  H2  H 0 1 N N N N N N 6.257  11.760 25.177 3.135  -0.900 2.773  H7  A1B53 23 
A1B53 H8  H3  H 0 1 N N N N N N 7.574  10.006 24.071 3.948  -2.874 1.546  H8  A1B53 24 
A1B53 H10 H4  H 0 1 N N N N N N 9.168  9.933  21.384 2.677  -4.448 -0.821 H10 A1B53 25 
A1B53 H11 H5  H 0 1 N N N N N N 10.617 10.718 22.099 3.404  -3.385 -2.050 H11 A1B53 26 
A1B53 H9  H6  H 0 1 N N N N N N 9.723  9.467  23.028 4.352  -3.878 -0.627 H9  A1B53 27 
A1B53 H14 H7  H 0 1 N N N N N N 8.959  14.268 20.037 -1.935 0.349  -2.030 H14 A1B53 28 
A1B53 H13 H8  H 0 1 N N N N N N 8.486  15.992 19.859 -1.838 -1.210 -1.159 H13 A1B53 29 
A1B53 H17 H9  H 0 1 N N N N N N 12.245 16.435 21.096 -2.699 -0.604 1.726  H17 A1B53 30 
A1B53 H18 H10 H 0 1 N N N N N N 10.956 17.627 20.714 -3.050 1.151  1.760  H18 A1B53 31 
A1B53 H1  H11 H 0 1 N N N N N N 11.235 14.725 19.829 -3.552 1.217  -0.548 H1  A1B53 32 
A1B53 H16 H12 H 0 1 N N N N N N 10.957 15.790 16.525 -5.541 0.125  0.862  H16 A1B53 33 
A1B53 H15 H13 H 0 1 N N N N N N 11.473 14.608 17.680 -6.054 -1.365 0.278  H15 A1B53 34 
A1B53 H   H14 H 0 1 N N N N N N 8.224  15.803 23.526 0.576  0.366  -1.897 H   A1B53 35 
A1B53 H5  H15 H 0 1 N N N N N N 6.705  17.174 23.025 2.851  1.739  -1.446 H5  A1B53 36 
A1B53 H2  H16 H 0 1 N N N N N N 4.689  18.001 22.254 3.722  3.868  -1.137 H2  A1B53 37 
A1B53 H3  H17 H 0 1 N N N N N N 5.071  17.177 20.704 2.036  4.433  -1.215 H3  A1B53 38 
A1B53 H4  H18 H 0 1 N N N N N N 4.209  16.288 22.005 2.732  3.923  0.341  H4  A1B53 39 
A1B53 H12 H19 H 0 1 N N N N N N 9.717  12.985 21.900 1.674  -1.691 -1.863 H12 A1B53 40 
# 
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 
A1B53 C   N   SING N N 1  
A1B53 N   C1  SING N N 2  
A1B53 O   C1  DOUB N N 3  
A1B53 C1  C2  SING N N 4  
A1B53 C3  C2  SING N N 5  
A1B53 C3  C4  DOUB Y N 6  
A1B53 C4  C5  SING Y N 7  
A1B53 C5  C6  DOUB Y N 8  
A1B53 C6  C7  SING Y N 9  
A1B53 C8  C7  SING N N 10 
A1B53 C7  C9  DOUB Y N 11 
A1B53 C9  C3  SING Y N 12 
A1B53 C2  N1  SING N N 13 
A1B53 N1  C10 SING N N 14 
A1B53 C10 C11 SING N N 15 
A1B53 C12 C11 SING N N 16 
A1B53 N2  C12 SING N N 17 
A1B53 O1  C12 DOUB N N 18 
A1B53 C11 C13 SING N N 19 
A1B53 C13 C14 SING N N 20 
A1B53 N1  C14 SING N N 21 
A1B53 C14 O2  DOUB N N 22 
A1B53 C4  H6  SING N N 23 
A1B53 C5  H7  SING N N 24 
A1B53 C6  H8  SING N N 25 
A1B53 C8  H10 SING N N 26 
A1B53 C8  H11 SING N N 27 
A1B53 C8  H9  SING N N 28 
A1B53 C10 H14 SING N N 29 
A1B53 C10 H13 SING N N 30 
A1B53 C13 H17 SING N N 31 
A1B53 C13 H18 SING N N 32 
A1B53 C11 H1  SING N N 33 
A1B53 N2  H16 SING N N 34 
A1B53 N2  H15 SING N N 35 
A1B53 C2  H   SING N N 36 
A1B53 N   H5  SING N N 37 
A1B53 C   H2  SING N N 38 
A1B53 C   H3  SING N N 39 
A1B53 C   H4  SING N N 40 
A1B53 C9  H12 SING N N 41 
# 
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 
A1B53 SMILES           ACDLabs              14.52   "O=C(NC)C(c1cccc(C)c1)N1CC(CC1=O)C(N)=O"                                                                                                     
A1B53 InChI            InChI                1.06    "InChI=1S/C15H19N3O3/c1-9-4-3-5-10(6-9)13(15(21)17-2)18-8-11(14(16)20)7-12(18)19/h3-6,11,13H,7-8H2,1-2H3,(H2,16,20)(H,17,21)/t11-,13-/m0/s1" 
A1B53 InChIKey         InChI                1.06    LDFRWHLYLLJBKU-AAEUAGOBSA-N                                                                                                                  
A1B53 SMILES_CANONICAL CACTVS               3.385   "CNC(=O)[C@H](N1C[C@H](CC1=O)C(N)=O)c2cccc(C)c2"                                                                                             
A1B53 SMILES           CACTVS               3.385   "CNC(=O)[CH](N1C[CH](CC1=O)C(N)=O)c2cccc(C)c2"                                                                                               
A1B53 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(c1)[C@H](C(=O)NC)N2C[C@H](CC2=O)C(=O)N"                                                                                             
A1B53 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(c1)C(C(=O)NC)N2CC(CC2=O)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 
A1B53 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(1S)-2-(methylamino)-1-(3-methylphenyl)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide"                             
A1B53 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[(1~{R})-2-(methylamino)-1-(3-methylphenyl)-2-oxidanylidene-ethyl]-5-oxidanylidene-pyrrolidine-3-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 
A1B53 "Create component" 2025-03-24 RCSB 
A1B53 "Initial release"  2025-04-02 RCSB 
# 
