data_BWJ # _chem_comp.id BWJ _chem_comp.name "{[(3,5-dichlorophenyl)amino]methylene}bis(phosphonic acid)" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H9 Cl2 N O6 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-30 _chem_comp.pdbx_modified_date 2019-01-11 _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 336.003 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BWJ _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 6AU0 _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 BWJ C11 C1 C 0 1 Y N N 22.842 11.571 21.262 -3.572 -0.170 -0.221 C11 BWJ 1 BWJ C12 C2 C 0 1 Y N N 22.094 10.701 20.515 -3.247 1.121 0.158 C12 BWJ 2 BWJ C14 C3 C 0 1 Y N N 22.061 10.830 19.133 -1.923 1.517 0.202 C14 BWJ 3 BWJ O01 O1 O 0 1 N N N 24.130 9.856 15.440 0.326 -1.927 1.161 O01 BWJ 4 BWJ P02 P1 P 0 1 N N N 22.908 10.480 14.870 1.702 -1.129 0.914 P02 BWJ 5 BWJ O03 O2 O 0 1 N N N 22.082 9.426 14.166 2.115 -0.342 2.257 O03 BWJ 6 BWJ O04 O3 O 0 1 N N N 23.315 11.575 13.865 2.771 -2.088 0.556 O04 BWJ 7 BWJ C05 C4 C 0 1 N N N 21.900 11.242 16.247 1.477 0.066 -0.445 C05 BWJ 8 BWJ N06 N1 N 0 1 N N N 22.790 12.013 17.058 0.419 1.015 -0.090 N06 BWJ 9 BWJ C07 C5 C 0 1 Y N N 22.789 11.867 18.513 -0.919 0.618 -0.134 C07 BWJ 10 BWJ C08 C6 C 0 1 Y N N 23.540 12.715 19.268 -1.248 -0.677 -0.513 C08 BWJ 11 BWJ C09 C7 C 0 1 Y N N 23.572 12.581 20.634 -2.573 -1.069 -0.551 C09 BWJ 12 BWJ CL1 CL1 CL 0 0 N N N 24.537 13.672 21.582 -2.986 -2.688 -1.024 CL10 BWJ 13 BWJ CL2 CL2 CL 0 0 N N N 21.161 9.389 21.327 -4.502 2.244 0.577 CL13 BWJ 14 BWJ P15 P2 P 0 1 N N N 20.536 12.362 15.693 3.036 0.969 -0.724 P15 BWJ 15 BWJ O16 O4 O 0 1 N N N 21.051 13.288 14.638 2.853 1.939 -1.827 O16 BWJ 16 BWJ O17 O5 O 0 1 N N N 20.037 13.171 16.873 3.448 1.755 0.619 O17 BWJ 17 BWJ O18 O6 O 0 1 N N N 19.406 11.537 15.133 4.199 -0.074 -1.113 O18 BWJ 18 BWJ H1 H1 H 0 1 N N N 22.867 11.476 22.337 -4.607 -0.477 -0.255 H1 BWJ 19 BWJ H2 H2 H 0 1 N N N 21.482 10.141 18.537 -1.670 2.524 0.496 H2 BWJ 20 BWJ H3 H3 H 0 1 N N N 24.900 10.265 15.063 -0.420 -1.360 1.400 H3 BWJ 21 BWJ H4 H4 H 0 1 N N N 21.986 9.658 13.250 2.251 -0.917 3.023 H4 BWJ 22 BWJ H5 H5 H 0 1 N N N 21.436 10.414 16.802 1.198 -0.467 -1.354 H5 BWJ 23 BWJ H6 H6 H 0 1 N N N 23.717 11.797 16.750 0.648 1.920 0.175 H6 BWJ 24 BWJ H7 H7 H 0 1 N N N 24.113 13.496 18.791 -0.470 -1.378 -0.775 H7 BWJ 25 BWJ H8 H8 H 0 1 N N N 20.156 14.097 16.696 3.585 1.181 1.385 H8 BWJ 26 BWJ H9 H9 H 0 1 N N N 19.257 11.778 14.226 5.058 0.338 -1.276 H9 BWJ 27 # 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 BWJ O04 P02 DOUB N N 1 BWJ O03 P02 SING N N 2 BWJ O16 P15 DOUB N N 3 BWJ P02 O01 SING N N 4 BWJ P02 C05 SING N N 5 BWJ O18 P15 SING N N 6 BWJ P15 C05 SING N N 7 BWJ P15 O17 SING N N 8 BWJ C05 N06 SING N N 9 BWJ N06 C07 SING N N 10 BWJ C07 C14 DOUB Y N 11 BWJ C07 C08 SING Y N 12 BWJ C14 C12 SING Y N 13 BWJ C08 C09 DOUB Y N 14 BWJ C12 C11 DOUB Y N 15 BWJ C12 CL2 SING N N 16 BWJ C09 C11 SING Y N 17 BWJ C09 CL1 SING N N 18 BWJ C11 H1 SING N N 19 BWJ C14 H2 SING N N 20 BWJ O01 H3 SING N N 21 BWJ O03 H4 SING N N 22 BWJ C05 H5 SING N N 23 BWJ N06 H6 SING N N 24 BWJ C08 H7 SING N N 25 BWJ O17 H8 SING N N 26 BWJ O18 H9 SING N N 27 # 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 BWJ SMILES ACDLabs 12.01 "c1c(Cl)cc(NC(P(O)(O)=O)P(O)(=O)O)cc1Cl" BWJ InChI InChI 1.03 "InChI=1S/C7H9Cl2NO6P2/c8-4-1-5(9)3-6(2-4)10-7(17(11,12)13)18(14,15)16/h1-3,7,10H,(H2,11,12,13)(H2,14,15,16)" BWJ InChIKey InChI 1.03 ALPQLQJFTUXTFT-UHFFFAOYSA-N BWJ SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)C(Nc1cc(Cl)cc(Cl)c1)[P](O)(O)=O" BWJ SMILES CACTVS 3.385 "O[P](O)(=O)C(Nc1cc(Cl)cc(Cl)c1)[P](O)(O)=O" BWJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cc(cc1Cl)Cl)NC(P(=O)(O)O)P(=O)(O)O" BWJ SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cc(cc1Cl)Cl)NC(P(=O)(O)O)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 BWJ "SYSTEMATIC NAME" ACDLabs 12.01 "{[(3,5-dichlorophenyl)amino]methylene}bis(phosphonic acid)" BWJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[[[3,5-bis(chloranyl)phenyl]amino]-phosphono-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 BWJ "Create component" 2017-08-30 RCSB BWJ "Initial release" 2019-01-16 RCSB #