data_HXT # _chem_comp.id HXT _chem_comp.name 2-hydroxy-1-phenylethanone _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 2-Hydroxyacetophenone _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-12-26 _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 136.148 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HXT _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 3WNQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 HXT CAF CAF C 0 1 Y N N -2.236 -4.719 -56.057 -0.791 1.181 0.004 CAF HXT 1 HXT CAD CAD C 0 1 Y N N -3.091 -3.877 -55.351 -2.156 1.373 0.002 CAD HXT 2 HXT CAC CAC C 0 1 Y N N -3.336 -2.596 -55.835 -3.012 0.286 -0.001 CAC HXT 3 HXT CAE CAE C 0 1 Y N N -2.740 -2.183 -57.023 -2.506 -1.002 -0.002 CAE HXT 4 HXT CAG CAG C 0 1 Y N N -1.878 -3.023 -57.721 -1.143 -1.211 0.000 CAG HXT 5 HXT CAJ CAJ C 0 1 Y N N -1.605 -4.293 -57.224 -0.271 -0.118 -0.003 CAJ HXT 6 HXT CAI CAI C 0 1 N N N -0.570 -5.042 -57.780 1.185 -0.332 -0.000 CAI HXT 7 HXT OAA OAA O 0 1 N N N -0.093 -4.742 -58.872 1.631 -1.459 0.004 OAA HXT 8 HXT CAH CAH C 0 1 N N N 0.050 -6.136 -56.903 2.120 0.850 -0.004 CAH HXT 9 HXT OAB OAB O 0 1 N N N 0.395 -7.294 -57.670 3.472 0.387 -0.000 OAB HXT 10 HXT H1 H1 H 0 1 N N N -2.059 -5.720 -55.694 -0.124 2.031 0.006 H1 HXT 11 HXT H2 H2 H 0 1 N N N -3.559 -4.215 -54.438 -2.559 2.376 0.004 H2 HXT 12 HXT H3 H3 H 0 1 N N N -3.985 -1.925 -55.292 -4.081 0.443 -0.003 H3 HXT 13 HXT H4 H4 H 0 1 N N N -2.950 -1.196 -57.409 -3.180 -1.846 -0.004 H4 HXT 14 HXT H5 H5 H 0 1 N N N -1.424 -2.691 -58.643 -0.749 -2.217 -0.005 H5 HXT 15 HXT H6 H6 H 0 1 N N N 0.959 -5.739 -56.427 1.944 1.450 -0.896 H6 HXT 16 HXT H7 H7 H 0 1 N N N -0.674 -6.425 -56.127 1.942 1.457 0.884 H7 HXT 17 HXT H8 H8 H 0 1 N N N 0.428 -7.066 -58.592 4.130 1.095 -0.002 H8 HXT 18 # # 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 HXT OAA CAI DOUB N N 1 HXT CAI CAJ SING N N 2 HXT CAI CAH SING N N 3 HXT CAG CAJ DOUB Y N 4 HXT CAG CAE SING Y N 5 HXT OAB CAH SING N N 6 HXT CAJ CAF SING Y N 7 HXT CAE CAC DOUB Y N 8 HXT CAF CAD DOUB Y N 9 HXT CAC CAD SING Y N 10 HXT CAF H1 SING N N 11 HXT CAD H2 SING N N 12 HXT CAC H3 SING N N 13 HXT CAE H4 SING N N 14 HXT CAG H5 SING N N 15 HXT CAH H6 SING N N 16 HXT CAH H7 SING N N 17 HXT OAB H8 SING N N 18 # # 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 HXT SMILES ACDLabs 12.01 "O=C(c1ccccc1)CO" HXT InChI InChI 1.03 "InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2" HXT InChIKey InChI 1.03 ZWVHTXAYIKBMEE-UHFFFAOYSA-N HXT SMILES_CANONICAL CACTVS 3.385 "OCC(=O)c1ccccc1" HXT SMILES CACTVS 3.385 "OCC(=O)c1ccccc1" HXT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(=O)CO" HXT SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(=O)CO" # # 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 HXT "SYSTEMATIC NAME" ACDLabs 12.01 2-hydroxy-1-phenylethanone HXT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 2-oxidanyl-1-phenyl-ethanone # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HXT "Create component" 2013-12-26 PDBJ HXT "Initial release" 2014-07-16 RCSB HXT "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HXT _pdbx_chem_comp_synonyms.name 2-Hydroxyacetophenone _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##