data_SV7 # _chem_comp.id SV7 _chem_comp.name "phenylphosphonic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H7 O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-08 _chem_comp.pdbx_modified_date 2015-04-24 _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 158.092 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SV7 _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 4CXS _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 SV7 OAA OAA O 0 1 N N N -77.641 -10.706 16.754 1.962 1.471 -0.133 OAA SV7 1 SV7 PAB PAB P 0 1 N N N -79.075 -11.176 16.722 1.404 -0.028 0.048 PAB SV7 2 SV7 OAC OAC O 0 1 N N N -79.131 -12.361 15.846 1.949 -0.952 -1.153 OAC SV7 3 SV7 OAD OAD O 0 1 N N N -79.227 -11.465 18.096 1.870 -0.576 1.342 OAD SV7 4 SV7 CAE CAE C 0 1 Y N N -79.939 -9.866 16.155 -0.410 -0.006 0.019 CAE SV7 5 SV7 CAF CAF C 0 1 Y N N -79.322 -8.665 15.823 -1.116 -1.194 0.053 CAF SV7 6 SV7 CAG CAG C 0 1 Y N N -80.093 -7.597 15.343 -2.498 -1.177 0.031 CAG SV7 7 SV7 CAH CAH C 0 1 Y N N -81.481 -7.710 15.190 -3.174 0.028 -0.025 CAH SV7 8 SV7 CAI CAI C 0 1 Y N N -82.094 -8.922 15.519 -2.467 1.216 -0.058 CAI SV7 9 SV7 CAJ CAJ C 0 1 Y N N -81.319 -9.997 15.997 -1.085 1.199 -0.032 CAJ SV7 10 SV7 HAA HAA H 0 1 N N N -77.312 -10.752 17.644 2.927 1.535 -0.127 HAA SV7 11 SV7 HAC HAC H 0 1 N N N -79.264 -13.140 16.374 1.681 -0.652 -2.032 HAC SV7 12 SV7 HAF HAF H 0 1 N N N -78.253 -8.555 15.934 -0.588 -2.135 0.097 HAF SV7 13 SV7 HAJ HAJ H 0 1 N N N -81.798 -10.933 16.244 -0.534 2.127 -0.054 HAJ SV7 14 SV7 HAG HAG H 0 1 N N N -79.607 -6.668 15.086 -3.050 -2.105 0.056 HAG SV7 15 SV7 HAH HAH H 0 1 N N N -82.065 -6.878 14.825 -4.253 0.041 -0.044 HAH SV7 16 SV7 HAI HAI H 0 1 N N N -83.162 -9.035 15.407 -2.995 2.157 -0.103 HAI SV7 17 # 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 SV7 OAA PAB SING N N 1 SV7 PAB OAC SING N N 2 SV7 PAB OAD DOUB N N 3 SV7 PAB CAE SING N N 4 SV7 CAE CAF SING Y N 5 SV7 CAE CAJ DOUB Y N 6 SV7 CAF CAG DOUB Y N 7 SV7 CAG CAH SING Y N 8 SV7 CAH CAI DOUB Y N 9 SV7 CAI CAJ SING Y N 10 SV7 OAA HAA SING N N 11 SV7 OAC HAC SING N N 12 SV7 CAF HAF SING N N 13 SV7 CAJ HAJ SING N N 14 SV7 CAG HAG SING N N 15 SV7 CAH HAH SING N N 16 SV7 CAI HAI SING N N 17 # 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 SV7 SMILES ACDLabs 12.01 "O=P(O)(O)c1ccccc1" SV7 InChI InChI 1.03 "InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)" SV7 InChIKey InChI 1.03 QLZHNIAADXEJJP-UHFFFAOYSA-N SV7 SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)c1ccccc1" SV7 SMILES CACTVS 3.385 "O[P](O)(=O)c1ccccc1" SV7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)P(=O)(O)O" SV7 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)P(=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 SV7 "SYSTEMATIC NAME" ACDLabs 12.01 "phenylphosphonic acid" SV7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "phenylphosphonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SV7 "Create component" 2014-04-08 EBI SV7 "Initial release" 2015-04-29 RCSB #