data_B28 # _chem_comp.id B28 _chem_comp.name "(1-HYDROXY-1-PHOSPHONO-2-[1,1';4',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H20 O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "[1-HYDROXY-2-(1,1':4',1''-TERPHENYL-3-YL)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-30 _chem_comp.pdbx_modified_date 2021-03-13 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 434.316 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B28 _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 ? _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 B28 CAM CAM C 0 1 Y N N 43.545 42.849 52.110 9.199 -3.992 1.982 CAM B28 1 B28 CAI CAI C 0 1 Y N N 42.879 43.075 50.911 10.316 -4.554 2.600 CAI B28 2 B28 CAH CAH C 0 1 Y N N 41.924 42.167 50.469 11.135 -3.765 3.409 CAH B28 3 B28 CAJ CAJ C 0 1 Y N N 41.634 41.034 51.221 10.837 -2.416 3.599 CAJ B28 4 B28 CAN CAN C 0 1 Y N N 42.301 40.810 52.421 9.720 -1.855 2.980 CAN B28 5 B28 CAW CAW C 0 1 Y N N 43.255 41.718 52.866 8.901 -2.643 2.172 CAW B28 6 B28 CAX CAX C 0 1 Y N N 43.914 41.501 54.071 7.742 -2.061 1.530 CAX B28 7 B28 CAQ CAQ C 0 1 Y N N 43.473 40.509 54.940 7.858 -1.496 0.260 CAQ B28 8 B28 CAS CAS C 0 1 Y N N 44.111 40.321 56.161 6.741 -0.934 -0.359 CAS B28 9 B28 CAP CAP C 0 1 Y N N 44.994 42.303 54.426 6.509 -2.065 2.181 CAP B28 10 B28 CAR CAR C 0 1 Y N N 45.631 42.114 55.647 5.391 -1.503 1.563 CAR B28 11 B28 CAY CAY C 0 1 Y N N 45.190 41.122 56.516 5.508 -0.938 0.293 CAY B28 12 B28 CAZ CAZ C 0 1 Y N N 45.857 40.906 57.717 4.349 -0.356 -0.349 CAZ B28 13 B28 CAT CAT C 0 1 Y N N 46.746 41.859 58.200 3.076 -0.856 -0.076 CAT B28 14 B28 CAO CAO C 0 1 Y N N 45.632 39.737 58.437 4.506 0.706 -1.240 CAO B28 15 B28 CAK CAK C 0 1 Y N N 46.300 39.524 59.637 3.389 1.267 -1.859 CAK B28 16 B28 CAL CAL C 0 1 Y N N 47.191 40.478 60.117 2.116 0.767 -1.587 CAL B28 17 B28 CAV CAV C 0 1 Y N N 47.414 41.651 59.402 1.974 -0.288 -0.699 CAV B28 18 B28 CAU CAU C 0 1 N N N 48.395 42.702 59.927 0.597 -0.828 -0.405 CAU B28 19 B28 CBA CBA C 0 1 N N N 47.704 43.873 60.634 -0.170 -0.181 0.777 CBA B28 20 B28 PBB PBB P 0 1 N N N 46.997 43.350 62.280 0.752 -0.217 2.352 PBB B28 21 B28 OAD OAD O 0 1 N N N 46.065 44.573 62.755 0.819 -1.793 2.706 OAD B28 22 B28 OAE OAE O 0 1 N N N 46.007 42.114 61.992 2.072 0.495 2.343 OAE B28 23 B28 OAA OAA O 0 1 N N N 48.032 43.018 63.284 -0.307 0.354 3.431 OAA B28 24 B28 PBC PBC P 0 1 N N N 48.943 45.243 60.903 -1.919 -0.778 0.685 PBC B28 25 B28 OAF OAF O 0 1 N N N 48.960 46.142 59.566 -2.635 -0.426 -0.585 OAF B28 26 B28 OAG OAG O 0 1 N N N 48.318 46.170 62.062 -1.776 -2.361 0.980 OAG B28 27 B28 OAB OAB O 0 1 N N N 50.283 44.725 61.260 -2.599 -0.207 2.035 OAB B28 28 B28 OAC OAC O 0 1 N N N 46.658 44.387 59.804 -0.348 1.213 0.522 OAC B28 29 B28 HAM HAM H 0 1 N N N 44.288 43.552 52.455 8.570 -4.619 1.354 HAM B28 30 B28 HAI HAI H 0 1 N N N 43.103 43.954 50.324 10.548 -5.604 2.452 HAI B28 31 B28 HAH HAH H 0 1 N N N 41.405 42.342 49.538 12.005 -4.202 3.891 HAH B28 32 B28 HAJ HAJ H 0 1 N N N 40.893 40.329 50.874 11.474 -1.803 4.229 HAJ B28 33 B28 HAN HAN H 0 1 N N N 42.078 39.931 53.007 9.500 -0.801 3.138 HAN B28 34 B28 HAQ HAQ H 0 1 N N N 42.635 39.885 54.667 8.813 -1.485 -0.260 HAQ B28 35 B28 HAS HAS H 0 1 N N N 43.767 39.551 56.835 6.848 -0.498 -1.349 HAS B28 36 B28 HAP HAP H 0 1 N N N 45.338 43.074 53.752 6.402 -2.501 3.171 HAP B28 37 B28 HAR HAR H 0 1 N N N 46.469 42.738 55.921 4.437 -1.513 2.083 HAR B28 38 B28 HAT HAT H 0 1 N N N 46.919 42.766 57.639 2.946 -1.683 0.618 HAT B28 39 B28 HAO HAO H 0 1 N N N 44.940 38.997 58.064 5.492 1.106 -1.462 HAO B28 40 B28 HAK HAK H 0 1 N N N 46.127 38.617 60.197 3.511 2.093 -2.554 HAK B28 41 B28 HAL HAL H 0 1 N N N 47.712 40.308 61.048 1.251 1.210 -2.074 HAL B28 42 B28 HAU1 1HAU H 0 0 N N N 49.069 42.215 60.647 0.674 -1.907 -0.219 HAU1 B28 43 B28 HAU2 2HAU H 0 0 N N N 48.933 43.112 59.060 0.004 -0.731 -1.324 HAU2 B28 44 B28 HOAD HOAD H 0 0 N N N 45.881 44.490 63.683 1.306 -2.078 3.509 HOAD B28 45 B28 HOAA HOAA H 0 0 N N N 48.877 42.947 62.856 -0.025 0.457 4.364 HOAA B28 46 B28 HOAG HOAG H 0 0 N N N 48.195 45.653 62.850 -2.578 -2.924 0.948 HOAG B28 47 B28 HOAB HOAB H 0 0 N N N 50.801 44.614 60.471 -3.552 -0.375 2.194 HOAB B28 48 B28 HOAC HOAC H 0 0 N N N 45.870 44.501 60.322 0.515 1.650 0.621 HOAC B28 49 # # 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 B28 CAM CAI SING Y N 1 B28 CAM CAW DOUB Y N 2 B28 CAM HAM SING N N 3 B28 CAI CAH DOUB Y N 4 B28 CAI HAI SING N N 5 B28 CAH CAJ SING Y N 6 B28 CAH HAH SING N N 7 B28 CAJ CAN DOUB Y N 8 B28 CAJ HAJ SING N N 9 B28 CAN CAW SING Y N 10 B28 CAN HAN SING N N 11 B28 CAW CAX SING Y N 12 B28 CAX CAP DOUB Y N 13 B28 CAX CAQ SING Y N 14 B28 CAQ CAS DOUB Y N 15 B28 CAQ HAQ SING N N 16 B28 CAS CAY SING Y N 17 B28 CAS HAS SING N N 18 B28 CAP CAR SING Y N 19 B28 CAP HAP SING N N 20 B28 CAR CAY DOUB Y N 21 B28 CAR HAR SING N N 22 B28 CAY CAZ SING Y N 23 B28 CAZ CAT DOUB Y N 24 B28 CAZ CAO SING Y N 25 B28 CAT CAV SING Y N 26 B28 CAT HAT SING N N 27 B28 CAO CAK DOUB Y N 28 B28 CAO HAO SING N N 29 B28 CAK CAL SING Y N 30 B28 CAK HAK SING N N 31 B28 CAL CAV DOUB Y N 32 B28 CAL HAL SING N N 33 B28 CAV CAU SING N N 34 B28 CAU CBA SING N N 35 B28 CAU HAU1 SING N N 36 B28 CAU HAU2 SING N N 37 B28 CBA OAC SING N N 38 B28 CBA PBC SING N N 39 B28 CBA PBB SING N N 40 B28 PBB OAE DOUB N N 41 B28 PBB OAD SING N N 42 B28 PBB OAA SING N N 43 B28 OAD HOAD SING N N 44 B28 OAA HOAA SING N N 45 B28 PBC OAF DOUB N N 46 B28 PBC OAB SING N N 47 B28 PBC OAG SING N N 48 B28 OAG HOAG SING N N 49 B28 OAB HOAB SING N N 50 B28 OAC HOAC SING N N 51 # # 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 B28 SMILES ACDLabs 10.04 "O=P(O)(O)C(O)(P(=O)(O)O)Cc1cccc(c1)c3ccc(c2ccccc2)cc3" B28 SMILES_CANONICAL CACTVS 3.341 "OC(Cc1cccc(c1)c2ccc(cc2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O" B28 SMILES CACTVS 3.341 "OC(Cc1cccc(c1)c2ccc(cc2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O" B28 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2ccc(cc2)c3cccc(c3)CC(O)(P(=O)(O)O)P(=O)(O)O" B28 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2ccc(cc2)c3cccc(c3)CC(O)(P(=O)(O)O)P(=O)(O)O" B28 InChI InChI 1.03 "InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-5-4-8-19(13-15)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)" B28 InChIKey InChI 1.03 MPBUFKZCEBTBSK-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 B28 "SYSTEMATIC NAME" ACDLabs 10.04 "[1-hydroxy-2-(1,1':4',1''-terphenyl-3-yl)ethane-1,1-diyl]bis(phosphonic acid)" B28 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[1-hydroxy-2-[3-(4-phenylphenyl)phenyl]-1-phosphono-ethyl]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 B28 "Create component" 2007-01-30 RCSB B28 "Modify aromatic_flag" 2011-06-04 RCSB B28 "Modify descriptor" 2011-06-04 RCSB B28 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id B28 _pdbx_chem_comp_synonyms.name "[1-HYDROXY-2-(1,1':4',1''-TERPHENYL-3-YL)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##