data_2PB # _chem_comp.id 2PB _chem_comp.name "2-[(DIOXIDOPHOSPHINO)OXY]BENZOATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H5 O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -2 _chem_comp.pdbx_initial_date 2004-03-26 _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 200.085 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2PB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1SDE _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 2PB C1 C1 C 0 1 Y N N 19.143 -12.803 41.307 1.693 -0.387 9.358 C1 2PB 1 2PB C2 C2 C 0 1 Y N N 19.477 -11.731 42.141 2.916 0.274 9.242 C2 2PB 2 2PB C3 C3 C 0 1 Y N N 19.041 -10.434 41.886 3.795 -0.062 8.212 C3 2PB 3 2PB C4 C4 C 0 1 Y N N 18.283 -10.108 40.833 3.451 -1.058 7.298 C4 2PB 4 2PB C5 C5 C 0 1 Y N N 17.900 -11.211 39.957 2.228 -1.719 7.414 C5 2PB 5 2PB C6 C6 C 0 1 Y N N 18.372 -12.520 40.185 1.349 -1.383 8.444 C6 2PB 6 2PB C7 C7 C 0 1 N N N 17.819 -8.740 40.494 4.392 -1.400 6.217 C7 2PB 7 2PB O8 O8 O -1 1 N N N 18.621 -7.882 40.162 4.064 -2.321 5.380 O8 2PB 8 2PB O9 O9 O 0 1 N N N 17.154 -10.836 38.968 1.875 -2.696 6.532 O9 2PB 9 2PB P1 P1 P 0 1 N N N 16.549 -11.395 37.635 0.332 -3.040 6.102 P1 2PB 10 2PB O11 O11 O -1 1 N N N 17.198 -10.644 36.488 -0.308 -1.786 5.537 O11 2PB 11 2PB O12 O12 O 0 1 N N N 16.555 -8.443 40.528 5.510 -0.766 6.146 O12 2PB 12 2PB O13 O13 O 0 1 N N N 16.543 -12.910 37.570 0.426 -4.269 5.218 O13 2PB 13 2PB H1 H1 H 0 1 N N N 19.475 -13.832 41.526 1.009 -0.126 10.160 H1 2PB 14 2PB H2 H2 H 0 1 N N N 20.105 -11.914 43.029 3.184 1.049 9.953 H2 2PB 15 2PB H3 H3 H 0 1 N N N 19.315 -9.608 42.564 4.746 0.460 8.131 H3 2PB 16 2PB H6 H6 H 0 1 N N N 18.135 -13.332 39.477 0.395 -1.894 8.541 H6 2PB 17 2PB HP1 HP1 H 0 1 N Y N 15.155 -11.142 37.546 -0.167 -3.371 7.380 HP1 2PB 18 # 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 2PB C1 C2 DOUB Y N 1 2PB C1 C6 SING Y N 2 2PB C1 H1 SING N N 3 2PB C2 C3 SING Y N 4 2PB C2 H2 SING N N 5 2PB C3 C4 DOUB Y N 6 2PB C3 H3 SING N N 7 2PB C4 C5 SING Y N 8 2PB C4 C7 SING N N 9 2PB C5 C6 DOUB Y N 10 2PB C5 O9 SING N N 11 2PB C6 H6 SING N N 12 2PB C7 O8 SING N N 13 2PB C7 O12 DOUB N N 14 2PB O9 P1 SING N N 15 2PB P1 O11 SING N N 16 2PB P1 O13 DOUB N N 17 2PB HP1 P1 SING N N 18 # 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 2PB SMILES ACDLabs 10.04 "O=P([O-])Oc1ccccc1C([O-])=O" 2PB SMILES_CANONICAL CACTVS 3.341 "[O-]C(=O)c1ccccc1O[PH]([O-])=O" 2PB SMILES CACTVS 3.341 "[O-]C(=O)c1ccccc1O[PH]([O-])=O" 2PB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(=O)[O-])O[P@H](=O)[O-]" 2PB SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(=O)[O-])OP(=O)[O-]" 2PB InChI InChI 1.03 "InChI=1S/C7H7O5P/c8-7(9)5-3-1-2-4-6(5)12-13(10)11/h1-4,13H,(H,8,9)(H,10,11)/p-2" 2PB InChIKey InChI 1.03 BTPFLIXGJHTRNG-UHFFFAOYSA-L # 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 2PB "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(dioxidophosphanyl)oxy]benzoate" 2PB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-oxidophosphonoyloxybenzoate # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2PB "Create component" 2004-03-26 RCSB 2PB "Modify descriptor" 2011-06-04 RCSB #