data_YTP # _chem_comp.id YTP _chem_comp.name "1-(4-hydroxy-3-methylphenyl)ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-07 _chem_comp.pdbx_modified_date 2011-08-26 _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 150.174 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YTP _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 3OOG _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 YTP C1 C1 C 0 1 Y N N 32.422 10.174 -2.797 -1.842 -0.496 -0.024 C1 YTP 1 YTP C2 C2 C 0 1 Y N N 32.202 10.040 -1.426 -1.004 -1.606 -0.047 C2 YTP 2 YTP C3 C3 C 0 1 Y N N 30.894 9.994 -0.924 0.352 -1.444 -0.035 C3 YTP 3 YTP C4 C4 C 0 1 Y N N 29.812 10.085 -1.813 0.904 -0.158 -0.002 C4 YTP 4 YTP C5 C5 C 0 1 Y N N 30.036 10.224 -3.189 0.060 0.960 0.020 C5 YTP 5 YTP C6 C6 C 0 1 Y N N 31.341 10.262 -3.682 -1.305 0.786 0.009 C6 YTP 6 YTP C7 C7 C 0 1 N N N 28.389 9.984 -1.304 2.362 0.019 0.010 C7 YTP 7 YTP O8 O8 O 0 1 N N N 28.167 9.916 -0.110 3.089 -0.948 0.093 O8 YTP 8 YTP C9 C9 C 0 1 N N N 27.237 9.964 -2.273 2.954 1.401 -0.079 C9 YTP 9 YTP C10 C10 C 0 1 N N N 31.591 10.400 -5.187 -2.217 1.986 0.032 C10 YTP 10 YTP O11 O11 O 0 1 N N N 33.718 10.226 -3.314 -3.188 -0.665 -0.041 O11 YTP 11 YTP H2 H2 H 0 1 N N N 33.041 9.972 -0.750 -1.428 -2.599 -0.072 H2 YTP 12 YTP H3 H3 H 0 1 N N N 30.721 9.890 0.137 0.999 -2.309 -0.052 H3 YTP 13 YTP H5 H5 H 0 1 N N N 29.199 10.302 -3.868 0.480 1.955 0.046 H5 YTP 14 YTP H9 H9 H 0 1 N N N 26.291 9.885 -1.717 2.154 2.142 -0.055 H9 YTP 15 YTP H9A H9A H 0 1 N N N 27.239 10.892 -2.863 3.625 1.564 0.764 H9A YTP 16 YTP H9B H9B H 0 1 N N N 27.340 9.100 -2.947 3.511 1.498 -1.011 H9B YTP 17 YTP H10 H10 H 0 1 N N N 31.645 9.401 -5.643 -2.443 2.250 1.065 H10 YTP 18 YTP H10A H10A H 0 0 N N N 30.768 10.968 -5.645 -1.726 2.826 -0.460 H10A YTP 19 YTP H10B H10B H 0 0 N N N 32.540 10.931 -5.354 -3.143 1.748 -0.493 H10B YTP 20 YTP HO11 HO11 H 0 0 N N N 34.346 10.155 -2.604 -3.586 -0.737 0.837 HO11 YTP 21 # 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 YTP C6 C1 DOUB Y N 1 YTP O11 C1 SING N N 2 YTP C1 C2 SING Y N 3 YTP C2 C3 DOUB Y N 4 YTP C2 H2 SING N N 5 YTP C4 C3 SING Y N 6 YTP C3 H3 SING N N 7 YTP C5 C4 DOUB Y N 8 YTP C4 C7 SING N N 9 YTP C6 C5 SING Y N 10 YTP C5 H5 SING N N 11 YTP C10 C6 SING N N 12 YTP C9 C7 SING N N 13 YTP C7 O8 DOUB N N 14 YTP C9 H9 SING N N 15 YTP C9 H9A SING N N 16 YTP C9 H9B SING N N 17 YTP C10 H10 SING N N 18 YTP C10 H10A SING N N 19 YTP C10 H10B SING N N 20 YTP O11 HO11 SING N N 21 # 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 YTP SMILES ACDLabs 12.01 "O=C(c1ccc(O)c(c1)C)C" YTP SMILES_CANONICAL CACTVS 3.370 "CC(=O)c1ccc(O)c(C)c1" YTP SMILES CACTVS 3.370 "CC(=O)c1ccc(O)c(C)c1" YTP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(ccc1O)C(=O)C" YTP SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(ccc1O)C(=O)C" YTP InChI InChI 1.03 "InChI=1S/C9H10O2/c1-6-5-8(7(2)10)3-4-9(6)11/h3-5,11H,1-2H3" YTP InChIKey InChI 1.03 LXBHHIZIQVZGFN-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 YTP "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-hydroxy-3-methylphenyl)ethanone" YTP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-(4-hydroxy-3-methyl-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 YTP "Create component" 2010-09-07 RCSB YTP "Modify aromatic_flag" 2011-06-04 RCSB YTP "Modify descriptor" 2011-06-04 RCSB #