data_ZZ8 # _chem_comp.id ZZ8 _chem_comp.name "2-(ACETYLAMINO)BENZOIC 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 N-ACETYLANTHRANILATE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-22 _chem_comp.pdbx_modified_date 2021-03-01 _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 ZZ8 _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 2WJ6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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.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 ZZ8 O21 O21 O 0 1 N N N 18.831 33.511 115.569 2.651 -0.839 0.595 O21 ZZ8 1 ZZ8 C8 C8 C 0 1 N N N 19.372 34.636 115.596 2.427 0.240 0.089 C8 ZZ8 2 ZZ8 C11 C11 C 0 1 N N N 20.862 34.742 115.333 3.553 1.216 -0.137 C11 ZZ8 3 ZZ8 N7 N7 N 0 1 N N N 18.826 35.847 115.866 1.171 0.565 -0.277 N7 ZZ8 4 ZZ8 C6 C6 C 0 1 Y N N 17.647 36.072 116.493 0.152 -0.380 -0.181 C6 ZZ8 5 ZZ8 C1 C1 C 0 1 Y N N 17.641 37.059 117.509 0.450 -1.735 -0.227 C1 ZZ8 6 ZZ8 C2 C2 C 0 1 Y N N 16.532 37.282 118.306 -0.561 -2.670 -0.132 C2 ZZ8 7 ZZ8 C3 C3 C 0 1 Y N N 15.361 36.513 118.155 -1.879 -2.265 0.010 C3 ZZ8 8 ZZ8 C4 C4 C 0 1 Y N N 15.329 35.509 117.167 -2.194 -0.925 0.058 C4 ZZ8 9 ZZ8 C5 C5 C 0 1 Y N N 16.426 35.246 116.312 -1.181 0.033 -0.032 C5 ZZ8 10 ZZ8 C10 C10 C 0 1 N N N 16.326 34.170 115.271 -1.511 1.469 0.024 C10 ZZ8 11 ZZ8 O12 O12 O 0 1 N N N 15.902 33.037 115.577 -0.640 2.299 -0.149 O12 ZZ8 12 ZZ8 O13 O13 O 0 1 N N N 16.620 34.408 114.077 -2.777 1.860 0.266 O13 ZZ8 13 ZZ8 H111 H111 H 0 0 N N N 21.042 34.768 114.248 4.487 0.780 0.215 H111 ZZ8 14 ZZ8 H112 H112 H 0 0 N N N 21.250 35.664 115.791 3.633 1.438 -1.201 H112 ZZ8 15 ZZ8 H113 H113 H 0 0 N N N 21.374 33.871 115.769 3.352 2.136 0.412 H113 ZZ8 16 ZZ8 H7 H7 H 0 1 N N N 19.344 36.651 115.574 0.976 1.456 -0.607 H7 ZZ8 17 ZZ8 H1 H1 H 0 1 N N N 18.528 37.655 117.666 1.475 -2.059 -0.338 H1 ZZ8 18 ZZ8 H2 H2 H 0 1 N N N 16.565 38.058 119.056 -0.324 -3.723 -0.168 H2 ZZ8 19 ZZ8 H3 H3 H 0 1 N N N 14.503 36.690 118.786 -2.663 -3.005 0.084 H3 ZZ8 20 ZZ8 H4 H4 H 0 1 N N N 14.432 34.917 117.058 -3.223 -0.615 0.168 H4 ZZ8 21 ZZ8 H13 H13 H 0 1 N N N 16.463 33.633 113.551 -2.944 2.812 0.294 H13 ZZ8 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 ZZ8 O21 C8 DOUB N N 1 ZZ8 C8 C11 SING N N 2 ZZ8 C8 N7 SING N N 3 ZZ8 N7 C6 SING N N 4 ZZ8 C6 C1 SING Y N 5 ZZ8 C6 C5 DOUB Y N 6 ZZ8 C1 C2 DOUB Y N 7 ZZ8 C2 C3 SING Y N 8 ZZ8 C3 C4 DOUB Y N 9 ZZ8 C4 C5 SING Y N 10 ZZ8 C5 C10 SING N N 11 ZZ8 C10 O12 DOUB N N 12 ZZ8 C10 O13 SING N N 13 ZZ8 C11 H111 SING N N 14 ZZ8 C11 H112 SING N N 15 ZZ8 C11 H113 SING N N 16 ZZ8 N7 H7 SING N N 17 ZZ8 C1 H1 SING N N 18 ZZ8 C2 H2 SING N N 19 ZZ8 C3 H3 SING N N 20 ZZ8 C4 H4 SING N N 21 ZZ8 O13 H13 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 ZZ8 SMILES ACDLabs 10.04 "O=C(Nc1ccccc1C(=O)O)C" ZZ8 SMILES_CANONICAL CACTVS 3.352 "CC(=O)Nc1ccccc1C(O)=O" ZZ8 SMILES CACTVS 3.352 "CC(=O)Nc1ccccc1C(O)=O" ZZ8 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(=O)Nc1ccccc1C(=O)O" ZZ8 SMILES "OpenEye OEToolkits" 1.6.1 "CC(=O)Nc1ccccc1C(=O)O" ZZ8 InChI InChI 1.03 "InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)" ZZ8 InChIKey InChI 1.03 QSACCXVHEVWNMX-UHFFFAOYSA-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 ZZ8 "SYSTEMATIC NAME" ACDLabs 10.04 "2-(acetylamino)benzoic acid" ZZ8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-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 ZZ8 "Create component" 2009-05-22 EBI ZZ8 "Modify aromatic_flag" 2011-06-04 RCSB ZZ8 "Modify descriptor" 2011-06-04 RCSB ZZ8 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ZZ8 _pdbx_chem_comp_synonyms.name N-ACETYLANTHRANILATE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##