data_B85 # _chem_comp.id B85 _chem_comp.name "benzylphosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H9 O3 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 172.118 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B85 _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 3IP8 _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 B85 C1 C1 C 0 1 Y N N 1.481 15.761 19.469 1.533 -1.226 0.303 C1 B85 1 B85 C2 C2 C 0 1 Y N N 2.060 17.060 19.420 2.800 -1.182 -0.248 C2 B85 2 B85 C3 C3 C 0 1 Y N N 2.397 17.615 18.207 3.422 0.036 -0.455 C3 B85 3 B85 C4 C4 C 0 1 Y N N 2.192 16.867 16.948 2.776 1.208 -0.111 C4 B85 4 B85 C5 C5 C 0 1 Y N N 1.641 15.599 16.990 1.508 1.164 0.439 C5 B85 5 B85 C6 C6 C 0 1 Y N N 1.286 15.037 18.258 0.885 -0.053 0.641 C6 B85 6 B85 C7 C7 C 0 1 N N N 0.767 13.620 18.443 -0.497 -0.102 1.241 C7 B85 7 B85 P8 P8 P 0 1 N N N 0.385 12.618 16.952 -1.740 -0.030 -0.091 P8 B85 8 B85 O9 O9 O 0 1 N N N 1.667 12.368 16.044 -1.482 -1.114 -1.066 O9 B85 9 B85 O10 O10 O 0 1 N N N -0.305 11.225 17.373 -3.211 -0.214 0.538 O10 B85 10 B85 O11 O11 O 0 1 N N N -0.631 13.377 16.171 -1.649 1.394 -0.835 O11 B85 11 B85 H1 H1 H 0 1 N N N 1.192 15.328 20.415 1.048 -2.178 0.465 H1 B85 12 B85 H2 H2 H 0 1 N N N 2.235 17.609 20.333 3.305 -2.098 -0.516 H2 B85 13 B85 H3 H3 H 0 1 N N N 2.817 18.610 18.174 4.412 0.070 -0.885 H3 B85 14 B85 H4 H4 H 0 1 N N N 2.471 17.308 16.002 3.261 2.159 -0.272 H4 B85 15 B85 H5 H5 H 0 1 N N N 1.481 15.041 16.079 1.004 2.080 0.708 H5 B85 16 B85 H7 H7 H 0 1 N N N 1.544 13.073 18.997 -0.617 -1.029 1.801 H7 B85 17 B85 H7A H7A H 0 1 N N N -0.171 13.703 19.012 -0.632 0.748 1.910 H7A B85 18 B85 HO10 HO10 H 0 0 N N N 0.185 10.502 16.998 -3.924 -0.187 -0.115 HO10 B85 19 B85 HO11 HO11 H 0 0 N N N -0.297 13.549 15.299 -1.808 2.152 -0.255 HO11 B85 20 # 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 B85 C6 C1 DOUB Y N 1 B85 C2 C1 SING Y N 2 B85 C1 H1 SING N N 3 B85 C3 C2 DOUB Y N 4 B85 C2 H2 SING N N 5 B85 C4 C3 SING Y N 6 B85 C3 H3 SING N N 7 B85 C4 C5 DOUB Y N 8 B85 C4 H4 SING N N 9 B85 C5 C6 SING Y N 10 B85 C5 H5 SING N N 11 B85 C6 C7 SING N N 12 B85 P8 C7 SING N N 13 B85 C7 H7 SING N N 14 B85 C7 H7A SING N N 15 B85 O9 P8 DOUB N N 16 B85 O11 P8 SING N N 17 B85 P8 O10 SING N N 18 B85 O10 HO10 SING N N 19 B85 O11 HO11 SING N N 20 # 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 B85 SMILES ACDLabs 11.02 "O=P(O)(O)Cc1ccccc1" B85 SMILES_CANONICAL CACTVS 3.352 "O[P](O)(=O)Cc1ccccc1" B85 SMILES CACTVS 3.352 "O[P](O)(=O)Cc1ccccc1" B85 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CP(=O)(O)O" B85 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CP(=O)(O)O" B85 InChI InChI 1.03 "InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10)" B85 InChIKey InChI 1.03 OGBVRMYSNSKIEF-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 B85 "SYSTEMATIC NAME" ACDLabs 11.02 "benzylphosphonic acid" B85 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "phenylmethylphosphonic 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 B85 "Create component" 2009-08-19 RCSB B85 "Modify aromatic_flag" 2011-06-04 RCSB B85 "Modify descriptor" 2011-06-04 RCSB #