data_A1JL1
# 
_chem_comp.id                                    A1JL1 
_chem_comp.name                                  "3-acetamidobenzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-31 
_chem_comp.pdbx_modified_date                    2025-11-14 
_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                        179.173 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JL1 
_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        9S62 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JL1 O11 O1 O 0 1 N N N N N N 9.924  -6.922  1.237  -3.729 -0.663 0.120  O11 A1JL1 1  
A1JL1 O12 O2 O 0 1 N N N N N N 9.644  -4.780  0.490  -2.077 -2.097 -0.255 O12 A1JL1 2  
A1JL1 O13 O3 O 0 1 N N N N N N 8.455  -11.914 -2.801 2.011  -1.404 0.599  O13 A1JL1 3  
A1JL1 N1  N1 N 0 1 N N N N N N 7.697  -9.894  -2.100 2.223  0.570  -0.390 N1  A1JL1 4  
A1JL1 C13 C1 C 0 1 Y N N N N N 8.051  -5.727  -1.653 -1.820 1.454  0.171  C13 A1JL1 5  
A1JL1 C15 C2 C 0 1 Y N N N N N 7.230  -7.628  -2.861 0.460  2.172  0.013  C15 A1JL1 6  
A1JL1 C17 C3 C 0 1 Y N N N N N 8.619  -7.977  -0.916 -0.071 -0.160 -0.237 C17 A1JL1 7  
A1JL1 C20 C4 C 0 1 N N N N N N 8.661  -10.692 -2.651 2.738  -0.581 0.084  C20 A1JL1 8  
A1JL1 C21 C5 C 0 1 N N N N N N 9.912  -10.009 -3.154 4.217  -0.847 -0.026 C21 A1JL1 9  
A1JL1 C14 C6 C 0 1 Y N N N N N 7.344  -6.256  -2.718 -0.879 2.463  0.199  C14 A1JL1 10 
A1JL1 C16 C7 C 0 1 Y N N N N N 7.868  -8.493  -1.960 0.867  0.860  -0.203 C16 A1JL1 11 
A1JL1 C18 C8 C 0 1 Y N N N N N 8.708  -6.593  -0.765 -1.422 0.134  -0.044 C18 A1JL1 12 
A1JL1 C19 C9 C 0 1 N N N N N N 9.500  -6.056  0.396  -2.426 -0.949 -0.067 C19 A1JL1 13 
A1JL1 H1  H1 H 0 1 N N N N N N 10.367 -6.480  1.951  -4.349 -1.405 0.096  H1  A1JL1 14 
A1JL1 H2  H2 H 0 1 N N N N N N 6.844  -10.311 -1.786 2.792  1.199  -0.862 H2  A1JL1 15 
A1JL1 H22 H3 H 0 1 N N N N N N 8.097  -4.658  -1.506 -2.864 1.686  0.321  H22 A1JL1 16 
A1JL1 H24 H4 H 0 1 N N N N N N 6.645  -8.036  -3.672 1.191  2.966  0.035  H24 A1JL1 17 
A1JL1 H25 H5 H 0 1 N N N N N N 9.128  -8.637  -0.229 0.243  -1.179 -0.405 H25 A1JL1 18 
A1JL1 H28 H6 H 0 1 N N N N N N 10.562 -10.748 -3.645 4.426  -1.354 -0.968 H28 A1JL1 19 
A1JL1 H27 H7 H 0 1 N N N N N N 9.637  -9.226  -3.876 4.759  0.098  0.007  H27 A1JL1 20 
A1JL1 H26 H8 H 0 1 N N N N N N 10.448 -9.555  -2.307 4.536  -1.477 0.804  H26 A1JL1 21 
A1JL1 H23 H9 H 0 1 N N N N N N 6.881  -5.598  -3.438 -1.189 3.484  0.365  H23 A1JL1 22 
# 
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 
A1JL1 C21 C20 SING N N 1  
A1JL1 C15 C14 DOUB Y N 2  
A1JL1 C15 C16 SING Y N 3  
A1JL1 O13 C20 DOUB N N 4  
A1JL1 C14 C13 SING Y N 5  
A1JL1 C20 N1  SING N N 6  
A1JL1 N1  C16 SING N N 7  
A1JL1 C16 C17 DOUB Y N 8  
A1JL1 C13 C18 DOUB Y N 9  
A1JL1 C17 C18 SING Y N 10 
A1JL1 C18 C19 SING N N 11 
A1JL1 C19 O12 DOUB N N 12 
A1JL1 C19 O11 SING N N 13 
A1JL1 O11 H1  SING N N 14 
A1JL1 N1  H2  SING N N 15 
A1JL1 C13 H22 SING N N 16 
A1JL1 C15 H24 SING N N 17 
A1JL1 C17 H25 SING N N 18 
A1JL1 C21 H28 SING N N 19 
A1JL1 C21 H27 SING N N 20 
A1JL1 C21 H26 SING N N 21 
A1JL1 C14 H23 SING N N 22 
# 
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 
A1JL1 InChI            InChI                1.06  "InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-3-7(5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)" 
A1JL1 InChIKey         InChI                1.06  RGDPZMQZWZMONQ-UHFFFAOYSA-N                                                      
A1JL1 SMILES_CANONICAL CACTVS               3.385 "CC(=O)Nc1cccc(c1)C(O)=O"                                                        
A1JL1 SMILES           CACTVS               3.385 "CC(=O)Nc1cccc(c1)C(O)=O"                                                        
A1JL1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1cccc(c1)C(=O)O"                                                        
A1JL1 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1cccc(c1)C(=O)O"                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1JL1 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "3-acetamidobenzoic 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 
A1JL1 "Create component" 2025-07-31 PDBE 
A1JL1 "Initial release"  2025-11-19 RCSB 
# 
