data_BPM # _chem_comp.id BPM _chem_comp.name 4-PHOSPHONOOXY-PHENYL-METHYL-[4-PHOSPHONOOXY]BENZEN _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 O8 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "bis-(para-phosphophenyl)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2021-03-01 _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 360.193 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BPM _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 1AAX _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 BPM C0 C0 C 0 1 N N N 47.564 8.124 2.378 -0.000 0.022 -2.018 C0 BPM 1 BPM C1A C1A C 0 1 Y N N 48.624 7.302 3.107 -1.230 0.019 -1.148 C1A BPM 2 BPM C2A C2A C 0 1 Y N N 48.190 6.414 4.088 -1.787 1.216 -0.737 C2A BPM 3 BPM C3A C3A C 0 1 Y N N 49.146 5.669 4.784 -2.915 1.217 0.061 C3A BPM 4 BPM C5A C5A C 0 1 Y N N 50.951 6.684 3.530 -2.932 -1.185 0.030 C5A BPM 5 BPM C6A C6A C 0 1 Y N N 49.997 7.425 2.836 -1.804 -1.180 -0.767 C6A BPM 6 BPM C4A C4A C 0 1 Y N N 50.505 5.803 4.516 -3.489 0.015 0.449 C4A BPM 7 BPM O1A O1A O 0 1 N N N 51.361 5.046 5.342 -4.598 0.012 1.234 O1A BPM 8 BPM PA PA P 0 1 N N N 52.757 4.782 4.999 -5.982 0.029 0.412 PA BPM 9 BPM O2A O2A O 0 1 N N N 52.896 4.085 3.733 -5.991 1.183 -0.515 O2A BPM 10 BPM O3A O3A O 0 1 N N N 53.664 5.894 5.082 -6.124 -1.336 -0.429 O3A BPM 11 BPM O4A O4A O 0 1 N N N 53.091 3.816 6.013 -7.215 0.157 1.439 O4A BPM 12 BPM C1B C1B C 0 1 Y N N 48.071 8.545 1.036 1.230 0.006 -1.148 C1B BPM 13 BPM C2B C2B C 0 1 Y N N 48.191 7.555 0.057 1.787 -1.200 -0.763 C2B BPM 14 BPM C3B C3B C 0 1 Y N N 48.800 7.859 -1.140 2.915 -1.218 0.035 C3B BPM 15 BPM C5B C5B C 0 1 Y N N 49.137 10.153 -0.353 2.932 1.184 0.056 C5B BPM 16 BPM C6B C6B C 0 1 Y N N 48.526 9.841 0.845 1.804 1.196 -0.742 C6B BPM 17 BPM C4B C4B C 0 1 Y N N 49.263 9.154 -1.315 3.489 -0.024 0.449 C4B BPM 18 BPM O1B O1B O 0 1 N N N 49.864 9.437 -2.536 4.598 -0.039 1.234 O1B BPM 19 BPM PB PB P 0 1 N N N 48.889 10.124 -3.388 5.982 -0.038 0.411 PB BPM 20 BPM O2B O2B O 0 1 N N N 47.469 9.825 -3.087 5.991 -1.171 -0.541 O2B BPM 21 BPM O3B O3B O 0 1 N N N 49.130 11.565 -3.189 6.124 1.345 -0.399 O3B BPM 22 BPM O4B O4B O 0 1 N N N 49.120 9.762 -4.793 7.215 -0.189 1.436 O4B BPM 23 BPM HC01 HC01 H 0 0 N N N 46.657 7.515 2.249 -0.005 -0.861 -2.657 HC01 BPM 24 BPM HC02 HC02 H 0 0 N N N 47.324 9.018 2.973 0.005 0.919 -2.638 HC02 BPM 25 BPM H2A H2A H 0 1 N N N 47.138 6.303 4.306 -1.340 2.152 -1.039 H2A BPM 26 BPM H3A H3A H 0 1 N N N 48.823 4.975 5.546 -3.349 2.152 0.383 H3A BPM 27 BPM H5A H5A H 0 1 N N N 52.004 6.788 3.312 -3.379 -2.122 0.328 H5A BPM 28 BPM H6A H6A H 0 1 N N N 50.322 8.113 2.069 -1.370 -2.113 -1.094 H6A BPM 29 BPM HOA3 HOA3 H 0 0 N N N 54.175 5.947 4.283 -6.126 -2.135 0.116 HOA3 BPM 30 BPM HOA4 HOA4 H 0 0 N N N 53.312 2.988 5.602 -8.083 0.174 1.013 HOA4 BPM 31 BPM H2B H2B H 0 1 N N N 47.810 6.561 0.238 1.340 -2.128 -1.086 H2B BPM 32 BPM H3B H3B H 0 1 N N N 48.913 7.115 -1.915 3.349 -2.159 0.336 H3B BPM 33 BPM H5B H5B H 0 1 N N N 49.509 11.150 -0.540 3.379 2.114 0.374 H5B BPM 34 BPM H6B H6B H 0 1 N N N 48.405 10.588 1.615 1.370 2.136 -1.048 H6B BPM 35 BPM HOB3 HOB3 H 0 0 N N N 48.325 11.986 -2.912 6.126 2.132 0.163 HOB3 BPM 36 BPM HOB4 HOB4 H 0 0 N N N 48.315 9.427 -5.170 8.083 -0.196 1.009 HOB4 BPM 37 # # 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 BPM C0 C1A SING N N 1 BPM C0 C1B SING N N 2 BPM C0 HC01 SING N N 3 BPM C0 HC02 SING N N 4 BPM C1A C2A DOUB Y N 5 BPM C1A C6A SING Y N 6 BPM C2A C3A SING Y N 7 BPM C2A H2A SING N N 8 BPM C3A C4A DOUB Y N 9 BPM C3A H3A SING N N 10 BPM C5A C6A DOUB Y N 11 BPM C5A C4A SING Y N 12 BPM C5A H5A SING N N 13 BPM C6A H6A SING N N 14 BPM C4A O1A SING N N 15 BPM O1A PA SING N N 16 BPM PA O2A DOUB N N 17 BPM PA O3A SING N N 18 BPM PA O4A SING N N 19 BPM O3A HOA3 SING N N 20 BPM O4A HOA4 SING N N 21 BPM C1B C2B DOUB Y N 22 BPM C1B C6B SING Y N 23 BPM C2B C3B SING Y N 24 BPM C2B H2B SING N N 25 BPM C3B C4B DOUB Y N 26 BPM C3B H3B SING N N 27 BPM C5B C6B DOUB Y N 28 BPM C5B C4B SING Y N 29 BPM C5B H5B SING N N 30 BPM C6B H6B SING N N 31 BPM C4B O1B SING N N 32 BPM O1B PB SING N N 33 BPM PB O2B DOUB N N 34 BPM PB O3B SING N N 35 BPM PB O4B SING N N 36 BPM O3B HOB3 SING N N 37 BPM O4B HOB4 SING N N 38 # # 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 BPM SMILES ACDLabs 12.01 "O=P(O)(O)Oc1ccc(cc1)Cc2ccc(OP(=O)(O)O)cc2" BPM InChI InChI 1.03 "InChI=1S/C13H14O8P2/c14-22(15,16)20-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)21-23(17,18)19/h1-8H,9H2,(H2,14,15,16)(H2,17,18,19)" BPM InChIKey InChI 1.03 LGSCVLKUKMBYNC-UHFFFAOYSA-N BPM SMILES_CANONICAL CACTVS 3.370 "O[P](O)(=O)Oc1ccc(Cc2ccc(O[P](O)(O)=O)cc2)cc1" BPM SMILES CACTVS 3.370 "O[P](O)(=O)Oc1ccc(Cc2ccc(O[P](O)(O)=O)cc2)cc1" BPM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1Cc2ccc(cc2)OP(=O)(O)O)OP(=O)(O)O" BPM SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1Cc2ccc(cc2)OP(=O)(O)O)OP(=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 BPM "SYSTEMATIC NAME" ACDLabs 12.01 "methanediyldibenzene-4,1-diyl bis[dihydrogen (phosphate)]" BPM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[4-[(4-phosphonooxyphenyl)methyl]phenyl] dihydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BPM "Create component" 1999-07-08 RCSB BPM "Modify descriptor" 2011-06-04 RCSB BPM "Modify synonyms" 2012-07-12 RCSB BPM "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BPM _pdbx_chem_comp_synonyms.name "bis-(para-phosphophenyl)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##