data_9KS # _chem_comp.id 9KS _chem_comp.name "N-(2-hydroxyphenyl)acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-19 _chem_comp.pdbx_modified_date 2018-08-03 _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 151.163 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9KS _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 5Q1J _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.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 9KS N1 N1 N 0 1 N N N -12.914 7.337 38.206 1.135 0.575 0.376 N1 9KS 1 9KS C4 C1 C 0 1 Y N N -13.711 5.058 37.870 -0.417 -1.276 0.319 C4 9KS 2 9KS C5 C2 C 0 1 Y N N -14.035 4.000 37.030 -1.703 -1.756 0.162 C5 9KS 3 9KS C6 C3 C 0 1 Y N N -13.903 4.129 35.666 -2.743 -0.885 -0.102 C6 9KS 4 9KS C7 C4 C 0 1 Y N N -13.460 5.324 35.121 -2.502 0.472 -0.210 C7 9KS 5 9KS C8 C5 C 0 1 Y N N -13.139 6.402 35.950 -1.216 0.962 -0.054 C8 9KS 6 9KS C1 C6 C 0 1 N N N -13.771 9.314 37.063 3.579 0.415 0.031 C1 9KS 7 9KS C2 C7 C 0 1 N N N -13.200 8.665 38.273 2.185 -0.152 -0.054 C2 9KS 8 9KS O1 O1 O 0 1 N N N -12.977 9.332 39.280 2.009 -1.262 -0.510 O1 9KS 9 9KS C3 C8 C 0 1 Y N N -13.299 6.273 37.345 -0.168 0.086 0.217 C3 9KS 10 9KS O2 O2 O 0 1 N N N -12.724 7.575 35.406 -0.977 2.297 -0.161 O2 9KS 11 9KS H1 H1 H 0 1 N N N -12.289 7.041 38.928 1.281 1.436 0.799 H1 9KS 12 9KS H2 H2 H 0 1 N N N -13.781 4.933 38.940 0.394 -1.959 0.524 H2 9KS 13 9KS H3 H3 H 0 1 N N N -14.392 3.071 37.450 -1.896 -2.816 0.246 H3 9KS 14 9KS H4 H4 H 0 1 N N N -14.145 3.298 35.020 -3.747 -1.265 -0.225 H4 9KS 15 9KS H5 H5 H 0 1 N N N -13.362 5.422 34.050 -3.317 1.151 -0.417 H5 9KS 16 9KS H6 H6 H 0 1 N N N -13.924 10.386 37.259 3.539 1.415 0.464 H6 9KS 17 9KS H7 H7 H 0 1 N N N -13.076 9.191 36.219 4.195 -0.228 0.660 H7 9KS 18 9KS H8 H8 H 0 1 N N N -14.735 8.845 36.816 4.011 0.469 -0.968 H8 9KS 19 9KS H9 H9 H 0 1 N N N -12.547 8.201 36.099 -1.049 2.777 0.675 H9 9KS 20 # 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 9KS C7 C6 DOUB Y N 1 9KS C7 C8 SING Y N 2 9KS O2 C8 SING N N 3 9KS C6 C5 SING Y N 4 9KS C8 C3 DOUB Y N 5 9KS C5 C4 DOUB Y N 6 9KS C1 C2 SING N N 7 9KS C3 C4 SING Y N 8 9KS C3 N1 SING N N 9 9KS N1 C2 SING N N 10 9KS C2 O1 DOUB N N 11 9KS N1 H1 SING N N 12 9KS C4 H2 SING N N 13 9KS C5 H3 SING N N 14 9KS C6 H4 SING N N 15 9KS C7 H5 SING N N 16 9KS C1 H6 SING N N 17 9KS C1 H7 SING N N 18 9KS C1 H8 SING N N 19 9KS O2 H9 SING N N 20 # 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 9KS SMILES ACDLabs 12.01 "N(C(C)=O)c1ccccc1O" 9KS InChI InChI 1.03 "InChI=1S/C8H9NO2/c1-6(10)9-7-4-2-3-5-8(7)11/h2-5,11H,1H3,(H,9,10)" 9KS InChIKey InChI 1.03 ADVGKWPZRIDURE-UHFFFAOYSA-N 9KS SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1ccccc1O" 9KS SMILES CACTVS 3.385 "CC(=O)Nc1ccccc1O" 9KS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1ccccc1O" 9KS SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1ccccc1O" # 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 9KS "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-hydroxyphenyl)acetamide" 9KS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(2-hydroxyphenyl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9KS "Create component" 2017-05-19 RCSB 9KS "Initial release" 2018-08-08 RCSB #