data_A1A5E
# 
_chem_comp.id                                    A1A5E 
_chem_comp.name                                  "(2S)-2-methyl-3-[(2-oxo-1,2,3,4-tetrahydroquinoline-6-carbonyl)amino]propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-09 
_chem_comp.pdbx_modified_date                    2025-06-06 
_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                        276.288 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A5E 
_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        7HCJ 
_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 
A1A5E O1  O1  O 0 1 N N N N N N 15.092 4.946  1.890  -1.058 -2.014 0.234  O1  A1A5E 1  
A1A5E C1  C1  C 0 1 N N N N N N 15.524 -0.266 2.647  -4.208 1.555  1.023  C1  A1A5E 2  
A1A5E C2  C2  C 0 1 N N S N N N 14.496 0.672  1.985  -4.291 0.623  -0.187 C2  A1A5E 3  
A1A5E C3  C3  C 0 1 N N N N N N 15.092 2.077  1.718  -3.291 -0.523 -0.018 C3  A1A5E 4  
A1A5E C4  C4  C 0 1 N N N N N N 15.132 4.257  2.911  -0.875 -0.820 0.100  C4  A1A5E 5  
A1A5E C5  C5  C 0 1 Y N N N N N 15.191 4.912  4.262  0.498  -0.280 0.084  C5  A1A5E 6  
A1A5E C6  C6  C 0 1 Y N N N N N 15.420 4.148  5.431  0.710  1.093  -0.064 C6  A1A5E 7  
A1A5E C7  C7  C 0 1 Y N N N N N 15.474 4.766  6.690  1.992  1.593  -0.079 C7  A1A5E 8  
A1A5E C8  C8  C 0 1 Y N N N N N 15.305 6.158  6.797  3.078  0.733  0.054  C8  A1A5E 9  
A1A5E C10 C9  C 0 1 N N N N N N 15.158 9.052  7.137  5.219  -1.032 -0.487 C10 A1A5E 10 
A1A5E C11 C10 C 0 1 N N N N N N 14.914 8.438  5.742  4.051  -1.561 0.346  C11 A1A5E 11 
A1A5E C12 C11 C 0 1 Y N N N N N 15.086 6.933  5.639  2.871  -0.635 0.202  C12 A1A5E 12 
A1A5E C13 C12 C 0 1 Y N N N N N 15.028 6.311  4.376  1.590  -1.141 0.223  C13 A1A5E 13 
A1A5E C14 C13 C 0 1 N N N N N N 13.896 0.039  0.711  -5.685 0.061  -0.294 C14 A1A5E 14 
A1A5E C9  C14 C 0 1 N N N N N N 15.316 8.074  8.312  5.424  0.433  -0.207 C9  A1A5E 15 
A1A5E N1  N1  N 0 1 N N N N N N 15.136 2.912  2.908  -1.928 0.012  -0.034 N1  A1A5E 16 
A1A5E N2  N2  N 0 1 N N N N N N 15.374 6.755  8.074  4.376  1.240  0.038  N2  A1A5E 17 
A1A5E O2  O2  O 0 1 N N N N N N 15.391 8.520  9.455  6.547  0.891  -0.203 O2  A1A5E 18 
A1A5E O3  O3  O 0 1 N N N N N N 13.402 0.801  -0.150 -5.861 -1.133 -0.240 O3  A1A5E 19 
A1A5E O4  O4  O 0 1 N N N N N N 13.942 -1.208 0.617  -6.732 0.887  -0.448 O4  A1A5E 20 
A1A5E H3  H1  H 0 1 N N N N N N 15.931 0.214  3.549  -4.445 0.996  1.929  H3  A1A5E 21 
A1A5E H2  H2  H 0 1 N N N N N N 15.033 -1.211 2.924  -3.199 1.961  1.101  H2  A1A5E 22 
A1A5E H4  H3  H 0 1 N N N N N N 16.342 -0.471 1.940  -4.920 2.371  0.903  H4  A1A5E 23 
A1A5E H1  H4  H 0 1 N N N N N N 13.670 0.803  2.700  -4.054 1.181  -1.092 H1  A1A5E 24 
A1A5E H5  H5  H 0 1 N N N N N N 16.117 1.956  1.337  -3.473 -1.027 0.932  H5  A1A5E 25 
A1A5E H6  H6  H 0 1 N N N N N N 14.475 2.581  0.959  -3.412 -1.235 -0.835 H6  A1A5E 26 
A1A5E H8  H7  H 0 1 N N N N N N 15.554 3.079  5.354  -0.132 1.762  -0.168 H8  A1A5E 27 
A1A5E H9  H8  H 0 1 N N N N N N 15.645 4.173  7.576  2.156  2.654  -0.193 H9  A1A5E 28 
A1A5E H12 H9  H 0 1 N N N N N N 16.078 9.652  7.079  6.125  -1.580 -0.229 H12 A1A5E 29 
A1A5E H11 H10 H 0 1 N N N N N N 14.305 9.709  7.364  5.000  -1.171 -1.546 H11 A1A5E 30 
A1A5E H13 H11 H 0 1 N N N N N N 15.619 8.906  5.040  3.777  -2.556 -0.005 H13 A1A5E 31 
A1A5E H14 H12 H 0 1 N N N N N N 13.884 8.680  5.443  4.346  -1.613 1.394  H14 A1A5E 32 
A1A5E H15 H13 H 0 1 N N N N N N 14.858 6.906  3.491  1.430  -2.203 0.342  H15 A1A5E 33 
A1A5E H7  H14 H 0 1 N N N N N N 15.172 2.450  3.794  -1.782 0.965  -0.141 H7  A1A5E 34 
A1A5E H10 H15 H 0 1 N N N N N N 15.474 6.148  8.862  4.525  2.184  0.206  H10 A1A5E 35 
A1A5E H16 H16 H 0 1 N N N N N N 13.546 -1.479 -0.203 -7.607 0.481  -0.512 H16 A1A5E 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 
A1A5E O3  C14 DOUB N N 1  
A1A5E O4  C14 SING N N 2  
A1A5E C14 C2  SING N N 3  
A1A5E C3  C2  SING N N 4  
A1A5E C3  N1  SING N N 5  
A1A5E O1  C4  DOUB N N 6  
A1A5E C2  C1  SING N N 7  
A1A5E N1  C4  SING N N 8  
A1A5E C4  C5  SING N N 9  
A1A5E C5  C13 DOUB Y N 10 
A1A5E C5  C6  SING Y N 11 
A1A5E C13 C12 SING Y N 12 
A1A5E C6  C7  DOUB Y N 13 
A1A5E C12 C11 SING N N 14 
A1A5E C12 C8  DOUB Y N 15 
A1A5E C11 C10 SING N N 16 
A1A5E C7  C8  SING Y N 17 
A1A5E C8  N2  SING N N 18 
A1A5E C10 C9  SING N N 19 
A1A5E N2  C9  SING N N 20 
A1A5E C9  O2  DOUB N N 21 
A1A5E C1  H3  SING N N 22 
A1A5E C1  H2  SING N N 23 
A1A5E C1  H4  SING N N 24 
A1A5E C2  H1  SING N N 25 
A1A5E C3  H5  SING N N 26 
A1A5E C3  H6  SING N N 27 
A1A5E C6  H8  SING N N 28 
A1A5E C7  H9  SING N N 29 
A1A5E C10 H12 SING N N 30 
A1A5E C10 H11 SING N N 31 
A1A5E C11 H13 SING N N 32 
A1A5E C11 H14 SING N N 33 
A1A5E C13 H15 SING N N 34 
A1A5E N1  H7  SING N N 35 
A1A5E N2  H10 SING N N 36 
A1A5E O4  H16 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 
A1A5E SMILES           ACDLabs              14.52   "O=C(O)C(C)CNC(=O)c1ccc2NC(=O)CCc2c1"                                                                                                       
A1A5E InChI            InChI                1.06    "InChI=1S/C14H16N2O4/c1-8(14(19)20)7-15-13(18)10-2-4-11-9(6-10)3-5-12(17)16-11/h2,4,6,8H,3,5,7H2,1H3,(H,15,18)(H,16,17)(H,19,20)/t8-/m0/s1" 
A1A5E InChIKey         InChI                1.06    KEZSUZCBIFWAEA-QMMMGPOBSA-N                                                                                                                 
A1A5E SMILES_CANONICAL CACTVS               3.385   "C[C@@H](CNC(=O)c1ccc2NC(=O)CCc2c1)C(O)=O"                                                                                                  
A1A5E SMILES           CACTVS               3.385   "C[CH](CNC(=O)c1ccc2NC(=O)CCc2c1)C(O)=O"                                                                                                    
A1A5E SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H](CNC(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)O"                                                                                                
A1A5E SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(CNC(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)O"                                                                                                     
# 
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 
A1A5E "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-2-methyl-3-[(2-oxo-1,2,3,4-tetrahydroquinoline-6-carbonyl)amino]propanoic acid"               
A1A5E "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-2-methyl-3-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)carbonylamino]propanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A5E "Create component" 2024-09-09 RCSB 
A1A5E "Initial release"  2025-06-11 RCSB 
# 
