data_SDF # _chem_comp.id SDF _chem_comp.name "[(R)-(2,4-dichlorophenyl)(sulfanyl)methyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 Cl2 O3 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "alpha-Sulfanyl(2,4-dichlorobenzyl)phosphonic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-19 _chem_comp.pdbx_modified_date 2021-03-13 _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 273.073 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SDF _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 3IOG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 SDF C1 C1 C 0 1 Y N N 3.570 2.515 68.627 0.116 -0.030 0.373 C1 SDF 1 SDF P1 P1 P 0 1 N N N 2.599 4.562 70.338 -2.323 0.388 -0.769 P1 SDF 2 SDF S1 S1 S 0 1 N N N 0.922 2.988 68.465 -1.864 0.479 2.164 S1 SDF 3 SDF CL1 CL1 CL 0 0 N N N 4.935 4.275 66.877 0.389 -2.711 0.119 CL1 SDF 4 SDF C2 C2 C 0 1 Y N N 4.601 2.729 67.692 0.985 -1.081 0.140 C2 SDF 5 SDF CL2 CL2 CL 0 0 N N N 6.589 -0.837 67.541 4.488 0.780 -0.332 CL2 SDF 6 SDF C3 C3 C 0 1 Y N N 5.512 1.714 67.376 2.328 -0.832 -0.077 C3 SDF 7 SDF C4 C4 C 0 1 Y N N 5.403 0.457 67.952 2.802 0.467 -0.060 C4 SDF 8 SDF C5 C5 C 0 1 Y N N 4.361 0.220 68.841 1.932 1.518 0.172 C5 SDF 9 SDF C6 C6 C 0 1 Y N N 3.454 1.234 69.149 0.589 1.269 0.383 C6 SDF 10 SDF C7 C7 C 0 1 N N R 2.470 3.417 69.066 -1.348 -0.300 0.609 C7 SDF 11 SDF O11 O11 O 0 1 N N N 3.988 5.131 70.514 -3.888 0.121 -0.504 O11 SDF 12 SDF O12 O12 O 0 1 N N N 1.552 5.631 70.140 -2.080 1.845 -0.865 O12 SDF 13 SDF O13 O13 O 0 1 N N N 2.310 3.606 71.484 -1.883 -0.321 -2.145 O13 SDF 14 SDF H3 H3 H 0 1 N N N 6.309 1.912 66.675 3.007 -1.652 -0.258 H3 SDF 15 SDF H5 H5 H 0 1 N N N 4.253 -0.754 69.295 2.302 2.532 0.185 H5 SDF 16 SDF H6 H6 H 0 1 N N N 2.634 1.015 69.816 -0.090 2.090 0.560 H6 SDF 17 SDF HO11 HO11 H 0 0 N N N 3.951 6.079 70.467 -4.468 0.462 -1.199 HO11 SDF 18 SDF HO13 HO13 H 0 0 N N N 1.491 3.848 71.900 -2.084 -1.266 -2.183 HO13 SDF 19 SDF H61 H61 H 0 1 N N N 0.166 3.910 68.983 -1.607 1.782 1.949 H61 SDF 20 SDF H7 H7 H 0 1 N N N 2.894 4.322 68.607 -1.513 -1.376 0.669 H7 SDF 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 SDF C1 C7 SING N N 1 SDF C1 C6 SING Y N 2 SDF P1 O11 SING N N 3 SDF P1 O13 SING N N 4 SDF S1 C7 SING N N 5 SDF CL1 C2 SING N N 6 SDF C2 C1 DOUB Y N 7 SDF CL2 C4 SING N N 8 SDF C3 C2 SING Y N 9 SDF C3 C4 DOUB Y N 10 SDF C3 H3 SING N N 11 SDF C4 C5 SING Y N 12 SDF C5 C6 DOUB Y N 13 SDF C5 H5 SING N N 14 SDF C6 H6 SING N N 15 SDF C7 P1 SING N N 16 SDF O11 HO11 SING N N 17 SDF O12 P1 DOUB N N 18 SDF O13 HO13 SING N N 19 SDF S1 H61 SING N N 20 SDF C7 H7 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 SDF SMILES ACDLabs 11.02 "Clc1cc(Cl)ccc1C(S)P(=O)(O)O" SDF SMILES_CANONICAL CACTVS 3.352 "O[P](O)(=O)[C@H](S)c1ccc(Cl)cc1Cl" SDF SMILES CACTVS 3.352 "O[P](O)(=O)[CH](S)c1ccc(Cl)cc1Cl" SDF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1Cl)Cl)C(P(=O)(O)O)S" SDF SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(c(cc1Cl)Cl)C(P(=O)(O)O)S" SDF InChI InChI 1.03 "InChI=1S/C7H7Cl2O3PS/c8-4-1-2-5(6(9)3-4)7(14)13(10,11)12/h1-3,7,14H,(H2,10,11,12)/t7-/m1/s1" SDF InChIKey InChI 1.03 WJVBVZOYOCLGPI-SSDOTTSWSA-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 SDF "SYSTEMATIC NAME" ACDLabs 11.02 "[(R)-(2,4-dichlorophenyl)(sulfanyl)methyl]phosphonic acid" SDF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[(2,4-dichlorophenyl)-sulfanyl-methyl]phosphonic 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 SDF "Create component" 2009-08-19 PDBJ SDF "Modify aromatic_flag" 2011-06-04 RCSB SDF "Modify descriptor" 2011-06-04 RCSB SDF "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SDF _pdbx_chem_comp_synonyms.name "alpha-Sulfanyl(2,4-dichlorobenzyl)phosphonic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##