data_I75 # _chem_comp.id I75 _chem_comp.name "1-(4-hydroxy-3-methoxyphenyl)ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-09 _chem_comp.pdbx_modified_date 2012-08-24 _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 166.174 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I75 _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 3TBC _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 I75 CAA CAA C 0 1 N N N 47.187 -0.159 49.183 -1.980 2.545 0.001 CAA I75 1 I75 CAB CAB C 0 1 N N N 51.844 -0.818 48.123 3.627 -0.653 0.003 CAB I75 2 I75 OAC OAC O 0 1 N N N 53.470 0.517 49.274 2.702 1.518 0.014 OAC I75 3 I75 OAD OAD O 0 1 N N N 48.241 2.694 52.195 -2.795 -1.553 -0.025 OAD I75 4 I75 CAE CAE C 0 1 Y N N 50.524 2.500 51.558 -0.459 -1.998 -0.012 CAE I75 5 I75 CAF CAF C 0 1 Y N N 51.517 1.891 50.799 0.840 -1.541 -0.009 CAF I75 6 I75 CAG CAG C 0 1 Y N N 49.906 0.397 49.773 0.031 0.743 -0.003 CAG I75 7 I75 OAH OAH O 0 1 N N N 47.599 0.531 50.363 -2.306 1.154 -0.010 OAH I75 8 I75 CAI CAI C 0 1 N N N 52.290 0.209 49.115 2.481 0.326 0.005 CAI I75 9 I75 CAJ CAJ C 0 1 Y N N 49.206 2.085 51.448 -1.516 -1.097 -0.016 CAJ I75 10 I75 CAK CAK C 0 1 Y N N 51.208 0.854 49.923 1.097 -0.164 -0.004 CAK I75 11 I75 CAL CAL C 0 1 Y N N 48.883 0.983 50.502 -1.268 0.276 -0.011 CAL I75 12 I75 HAA HAA H 0 1 N N N 46.126 -0.435 49.271 -1.392 2.787 -0.885 HAA I75 13 I75 HAAA HAAA H 0 0 N N N 47.324 0.495 48.309 -2.897 3.134 0.001 HAAA I75 14 I75 HAAB HAAB H 0 0 N N N 47.793 -1.068 49.060 -1.400 2.776 0.895 HAAB I75 15 I75 HAB HAB H 0 1 N N N 52.720 -1.222 47.594 4.571 -0.107 0.011 HAB I75 16 I75 HABA HABA H 0 0 N N N 51.325 -1.633 48.648 3.566 -1.285 0.889 HABA I75 17 I75 HABB HABB H 0 0 N N N 51.159 -0.354 47.398 3.574 -1.273 -0.891 HABB I75 18 I75 HOAD HOAD H 0 0 N N N 47.398 2.299 52.007 -3.170 -1.688 0.856 HOAD I75 19 I75 HAE HAE H 0 1 N N N 50.781 3.300 52.236 -0.656 -3.060 -0.015 HAE I75 20 I75 HAF HAF H 0 1 N N N 52.540 2.226 50.890 1.660 -2.244 -0.009 HAF I75 21 I75 HAG HAG H 0 1 N N N 49.691 -0.412 49.091 0.224 1.806 0.006 HAG I75 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 I75 CAA OAH SING N N 1 I75 CAA HAA SING N N 2 I75 CAA HAAA SING N N 3 I75 CAA HAAB SING N N 4 I75 CAB CAI SING N N 5 I75 CAB HAB SING N N 6 I75 CAB HABA SING N N 7 I75 CAB HABB SING N N 8 I75 CAI OAC DOUB N N 9 I75 CAJ OAD SING N N 10 I75 OAD HOAD SING N N 11 I75 CAF CAE DOUB Y N 12 I75 CAJ CAE SING Y N 13 I75 CAE HAE SING N N 14 I75 CAK CAF SING Y N 15 I75 CAF HAF SING N N 16 I75 CAG CAK DOUB Y N 17 I75 CAG CAL SING Y N 18 I75 CAG HAG SING N N 19 I75 OAH CAL SING N N 20 I75 CAI CAK SING N N 21 I75 CAL CAJ DOUB Y 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 I75 SMILES ACDLabs 12.01 "O=C(c1cc(OC)c(O)cc1)C" I75 InChI InChI 1.03 "InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3" I75 InChIKey InChI 1.03 DFYRUELUNQRZTB-UHFFFAOYSA-N I75 SMILES_CANONICAL CACTVS 3.370 "COc1cc(ccc1O)C(C)=O" I75 SMILES CACTVS 3.370 "COc1cc(ccc1O)C(C)=O" I75 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(=O)c1ccc(c(c1)OC)O" I75 SMILES "OpenEye OEToolkits" 1.7.2 "CC(=O)c1ccc(c(c1)OC)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 I75 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-hydroxy-3-methoxyphenyl)ethanone" I75 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1-(3-methoxy-4-oxidanyl-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 I75 "Create component" 2011-08-09 RCSB I75 "Initial release" 2012-08-24 RCSB #