data_4OJ # _chem_comp.id 4OJ _chem_comp.name "(2-methylphenyl) dihydrogen phosphate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H9 O4 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms o-cresyl-phosphate _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-30 _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 188.118 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4OJ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4BBZ _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 4OJ C1 C1 C 0 1 Y N N -13.545 -40.343 -22.431 -2.826 0.682 -0.324 C1 4OJ 1 4OJ C2 C2 C 0 1 Y N N -13.832 -41.572 -23.025 -3.245 -0.635 -0.372 C2 4OJ 2 4OJ C3 C3 C 0 1 Y N N -15.140 -41.919 -23.363 -2.394 -1.649 0.025 C3 4OJ 3 4OJ C4 C4 C 0 1 Y N N -16.170 -41.027 -23.099 -1.121 -1.349 0.472 C4 4OJ 4 4OJ C5 C5 C 0 1 Y N N -15.886 -39.798 -22.506 -0.698 -0.029 0.521 C5 4OJ 5 4OJ C6 C6 C 0 1 Y N N -14.582 -39.454 -22.174 -1.554 0.987 0.121 C6 4OJ 6 4OJ O12 O12 O 0 1 N N N -16.871 -38.879 -22.211 0.553 0.268 0.960 O12 4OJ 7 4OJ P13 P13 P 0 1 N N N -17.477 -37.751 -23.137 1.717 -0.067 -0.100 P13 4OJ 8 4OJ O1P O1P O 0 1 N N N -17.018 -37.867 -24.527 1.428 0.615 -1.382 O1P 4OJ 9 4OJ O2P O2P O 0 1 N N N -18.956 -37.851 -23.038 3.131 0.446 0.474 O2P 4OJ 10 4OJ C7 C7 C 0 1 N N N -14.327 -38.103 -21.526 -1.098 2.422 0.173 C7 4OJ 11 4OJ O3P O3P O 0 1 N Y N ? ? ? 1.781 -1.658 -0.342 O3P 4OJ 12 4OJ H1 H1 H 0 1 N N N -12.528 -40.085 -22.174 -3.491 1.472 -0.639 H1 4OJ 13 4OJ H2 H2 H 0 1 N N N -13.029 -42.266 -23.226 -4.240 -0.872 -0.721 H2 4OJ 14 4OJ H3 H3 H 0 1 N N N -15.349 -42.872 -23.826 -2.724 -2.677 -0.013 H3 4OJ 15 4OJ H4 H4 H 0 1 N N N -17.188 -41.284 -23.352 -0.457 -2.142 0.783 H4 4OJ 16 4OJ H71C H71C H 0 0 N N N -14.137 -37.352 -22.306 -1.343 2.846 1.147 H71C 4OJ 17 4OJ H72C H72C H 0 0 N N N -15.208 -37.806 -20.939 -0.020 2.466 0.019 H72C 4OJ 18 4OJ H73C H73C H 0 0 N N N -13.452 -38.174 -20.864 -1.600 2.991 -0.609 H73C 4OJ 19 4OJ HO2P HO2P H 0 0 N N N -19.324 -37.972 -23.905 3.879 0.276 -0.114 HO2P 4OJ 20 4OJ HO3P HO3P H 0 0 N N N ? ? ? 1.967 -2.170 0.457 HO3P 4OJ 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 4OJ C1 C2 SING Y N 1 4OJ C1 C6 DOUB Y N 2 4OJ C2 C3 DOUB Y N 3 4OJ C3 C4 SING Y N 4 4OJ C4 C5 DOUB Y N 5 4OJ C5 C6 SING Y N 6 4OJ C5 O12 SING N N 7 4OJ C6 C7 SING N N 8 4OJ O12 P13 SING N N 9 4OJ P13 O1P DOUB N N 10 4OJ P13 O2P SING N N 11 4OJ P13 O3P SING N N 12 4OJ C1 H1 SING N N 13 4OJ C2 H2 SING N N 14 4OJ C3 H3 SING N N 15 4OJ C4 H4 SING N N 16 4OJ C7 H71C SING N N 17 4OJ C7 H72C SING N N 18 4OJ C7 H73C SING N N 19 4OJ O2P HO2P SING N N 20 4OJ O3P HO3P 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 4OJ SMILES ACDLabs 12.01 "O=P(O)(Oc1ccccc1C)O" 4OJ InChI InChI 1.03 "InChI=1S/C7H9O4P/c1-6-4-2-3-5-7(6)11-12(8,9)10/h2-5H,1H3,(H2,8,9,10)" 4OJ InChIKey InChI 1.03 HUJOGFUFUMBXPL-UHFFFAOYSA-N 4OJ SMILES_CANONICAL CACTVS 3.385 "Cc1ccccc1O[P](O)(O)=O" 4OJ SMILES CACTVS 3.385 "Cc1ccccc1O[P](O)(O)=O" 4OJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccccc1OP(=O)(O)O" 4OJ SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccccc1OP(=O)(O)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 4OJ "SYSTEMATIC NAME" ACDLabs 12.01 "2-methylphenyl dihydrogen phosphate" 4OJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2-methylphenyl) dihydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4OJ "Create component" 2012-09-30 EBI 4OJ "Initial release" 2013-02-01 RCSB 4OJ "Modify descriptor" 2014-09-05 RCSB 4OJ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4OJ _pdbx_chem_comp_synonyms.name o-cresyl-phosphate _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##