data_Q5H
# 
_chem_comp.id                                    Q5H 
_chem_comp.name                                  "3-acetamido-2-methylbenzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-01 
_chem_comp.pdbx_modified_date                    2023-12-15 
_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                        193.199 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q5H 
_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        5SNO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
Q5H C4  C1  C 0 1 Y N N N N N -20.184 -9.524  12.459 -0.249 2.266  -0.215 C4  Q5H 1  
Q5H C5  C2  C 0 1 Y N N N N N -20.361 -9.796  13.808 -1.483 1.664  -0.078 C5  Q5H 2  
Q5H C6  C3  C 0 1 Y N N N N N -21.634 -10.151 14.261 -1.580 0.271  -0.035 C6  Q5H 3  
Q5H C7  C4  C 0 1 N N N N N N -21.817 -10.333 15.710 -2.900 -0.375 0.111  C7  Q5H 4  
Q5H C8  C5  C 0 1 Y N N N N N -22.710 -10.268 13.413 -0.426 -0.507 -0.132 C8  Q5H 5  
Q5H N   N1  N 0 1 N N N N N N -23.547 -10.114 11.043 1.969  -0.668 -0.372 N   Q5H 6  
Q5H C   C6  C 0 1 N N N N N N -25.311 -11.221 9.738  4.357  -1.090 0.117  C   Q5H 7  
Q5H O   O1  O 0 1 N N N N N N -24.040 -12.335 11.437 3.193  0.906  0.600  O   Q5H 8  
Q5H C1  C7  C 0 1 N N N N N N -24.252 -11.298 10.799 3.132  -0.212 0.133  C1  Q5H 9  
Q5H C2  C8  C 0 1 Y N N N N N -22.500 -10.012 12.015 0.809  0.108  -0.269 C2  Q5H 10 
Q5H C3  C9  C 0 1 Y N N N N N -21.240 -9.632  11.564 0.894  1.494  -0.316 C3  Q5H 11 
Q5H C9  C10 C 0 1 N N N N N N -24.050 -10.587 13.988 -0.521 -2.010 -0.086 C9  Q5H 12 
Q5H O1  O2  O 0 1 N N N N N N -22.511 -9.650  16.475 -2.997 -1.584 0.030  O1  Q5H 13 
Q5H O2  O3  O 0 1 N N N N N N -21.105 -11.389 16.161 -3.997 0.374  0.334  O2  Q5H 14 
Q5H H5  H1  H 0 1 N N N N N N -19.211 -9.224  12.100 -0.176 3.342  -0.249 H5  Q5H 15 
Q5H H6  H2  H 0 1 N N N N N N -19.530 -9.734  14.495 -2.374 2.270  -0.003 H6  Q5H 16 
Q5H H3  H3  H 0 1 N N N N N N -23.786 -9.300  10.513 1.936  -1.535 -0.807 H3  Q5H 17 
Q5H H2  H4  H 0 1 N N N N N N -25.816 -12.194 9.652  5.194  -0.554 0.564  H2  Q5H 18 
Q5H H   H5  H 0 1 N N N N N N -26.046 -10.449 10.009 4.160  -1.998 0.688  H   Q5H 19 
Q5H H1  H6  H 0 1 N N N N N N -24.847 -10.963 8.775  4.602  -1.354 -0.912 H1  Q5H 20 
Q5H H4  H7  H 0 1 N N N N N N -21.083 -9.421  10.517 1.856  1.971  -0.432 H4  Q5H 21 
Q5H H10 H8  H 0 1 N N N N N N -24.564 -9.654  14.261 -0.768 -2.389 -1.078 H10 Q5H 22 
Q5H H9  H9  H 0 1 N N N N N N -24.649 -11.131 13.243 0.434  -2.425 0.235  H9  Q5H 23 
Q5H H8  H10 H 0 1 N N N N N N -23.925 -11.212 14.885 -1.299 -2.303 0.619  H8  Q5H 24 
Q5H H7  H11 H 0 1 N N N N N N -21.238 -11.485 17.097 -4.838 -0.094 0.423  H7  Q5H 25 
# 
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 
Q5H C  C1  SING N N 1  
Q5H O  C1  DOUB N N 2  
Q5H C1 N   SING N N 3  
Q5H N  C2  SING N N 4  
Q5H C2 C3  SING Y N 5  
Q5H C3 C4  DOUB Y N 6  
Q5H C4 C5  SING Y N 7  
Q5H C5 C6  DOUB Y N 8  
Q5H C6 C7  SING N N 9  
Q5H C7 O1  DOUB N N 10 
Q5H O2 C7  SING N N 11 
Q5H C8 C6  SING Y N 12 
Q5H C2 C8  DOUB Y N 13 
Q5H C9 C8  SING N N 14 
Q5H C4 H5  SING N N 15 
Q5H C5 H6  SING N N 16 
Q5H N  H3  SING N N 17 
Q5H C  H2  SING N N 18 
Q5H C  H   SING N N 19 
Q5H C  H1  SING N N 20 
Q5H C3 H4  SING N N 21 
Q5H C9 H10 SING N N 22 
Q5H C9 H9  SING N N 23 
Q5H C9 H8  SING N N 24 
Q5H O2 H7  SING N N 25 
# 
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 
Q5H SMILES           ACDLabs              12.01 "O=C(C)Nc1cccc(c1C)C(=O)O"                                                              
Q5H InChI            InChI                1.03  "InChI=1S/C10H11NO3/c1-6-8(10(13)14)4-3-5-9(6)11-7(2)12/h3-5H,1-2H3,(H,11,12)(H,13,14)" 
Q5H InChIKey         InChI                1.03  NWXFTFZSOVTXIX-UHFFFAOYSA-N                                                             
Q5H SMILES_CANONICAL CACTVS               3.385 "CC(=O)Nc1cccc(C(O)=O)c1C"                                                              
Q5H SMILES           CACTVS               3.385 "CC(=O)Nc1cccc(C(O)=O)c1C"                                                              
Q5H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1NC(=O)C)C(=O)O"                                                              
Q5H SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1NC(=O)C)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 
Q5H "SYSTEMATIC NAME" ACDLabs              12.01 "3-acetamido-2-methylbenzoic acid"  
Q5H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-acetamido-2-methyl-benzoic 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 
Q5H "Create component" 2022-06-01 RCSB 
Q5H "Initial release"  2023-12-20 RCSB 
# 
