data_40B # _chem_comp.id 40B _chem_comp.name ;[hydroxy(1,1':3',1''-terphenyl-3-yl)methanediyl]bis(phosphonic acid) ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 O7 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-17 _chem_comp.pdbx_modified_date 2014-03-28 _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 420.290 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 40B _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 4H21 _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 40B OAD OAD O 0 1 N N N 0.325 32.665 -8.487 -5.249 0.657 1.503 OAD 40B 1 40B PBC PBC P 0 1 N N N 1.010 31.959 -7.151 -3.941 -0.036 1.492 PBC 40B 2 40B OAE OAE O 0 1 N N N 2.475 32.529 -6.852 -3.109 0.367 2.810 OAE 40B 3 40B OAA OAA O 0 1 N N N 1.120 30.488 -7.328 -4.178 -1.629 1.474 OAA 40B 4 40B CBB CBB C 0 1 N N N -0.220 32.420 -5.797 -3.005 0.457 0.007 CBB 40B 5 40B PBD PBD P 0 1 N N N 0.116 31.445 -4.162 -3.948 -0.000 -1.485 PBD 40B 6 40B OAF OAF O 0 1 N N N 1.389 31.838 -3.381 -3.121 0.435 -2.796 OAF 40B 7 40B OAG OAG O 0 1 N N N -1.258 31.552 -3.299 -4.184 -1.593 -1.503 OAG 40B 8 40B OAB OAB O 0 1 N N N 0.215 29.982 -4.691 -5.256 0.692 -1.473 OAB 40B 9 40B OAC OAC O 0 1 N N N -1.529 31.950 -6.266 -2.795 1.870 0.024 OAC 40B 10 40B CAU CAU C 0 1 Y N N -0.283 33.846 -5.524 -1.674 -0.249 -0.004 CAU 40B 11 40B CAR CAR C 0 1 Y N N -1.520 34.528 -5.791 -0.505 0.486 0.008 CAR 40B 12 40B CAL CAL C 0 1 Y N N 0.857 34.525 -5.020 -1.625 -1.631 -0.021 CAL 40B 13 40B CAJ CAJ C 0 1 Y N N 0.752 35.927 -4.780 -0.406 -2.285 -0.031 CAJ 40B 14 40B CAM CAM C 0 1 Y N N -0.454 36.600 -5.055 0.769 -1.561 -0.024 CAM 40B 15 40B CAV CAV C 0 1 Y N N -1.610 35.915 -5.559 0.726 -0.168 -0.002 CAV 40B 16 40B CAW CAW C 0 1 Y N N -2.833 36.584 -5.958 1.985 0.616 0.011 CAW 40B 17 40B CBA CBA C 0 1 Y N N -4.139 36.149 -5.653 3.214 -0.038 0.001 CBA 40B 18 40B CAN CAN C 0 1 Y N N -2.701 37.690 -6.851 1.941 2.009 0.028 CAN 40B 19 40B CAK CAK C 0 1 Y N N -3.812 38.400 -7.358 3.113 2.740 0.034 CAK 40B 20 40B CAQ CAQ C 0 1 Y N N -5.105 37.957 -7.026 4.334 2.096 0.024 CAQ 40B 21 40B CAZ CAZ C 0 1 Y N N -5.277 36.842 -6.156 4.391 0.703 0.013 CAZ 40B 22 40B CAY CAY C 0 1 Y N N -6.595 36.419 -5.827 5.704 0.013 0.003 CAY 40B 23 40B CAP CAP C 0 1 Y N N -7.645 36.568 -6.780 5.762 -1.379 -0.014 CAP 40B 24 40B CAI CAI C 0 1 Y N N -8.957 36.152 -6.475 6.987 -2.016 -0.024 CAI 40B 25 40B CAH CAH C 0 1 Y N N -9.208 35.583 -5.213 8.155 -1.275 -0.016 CAH 40B 26 40B CAO CAO C 0 1 Y N N -8.191 35.426 -4.253 8.103 0.107 0.001 CAO 40B 27 40B CAX CAX C 0 1 Y N N -6.881 35.841 -4.562 6.884 0.754 0.004 CAX 40B 28 40B H1 H1 H 0 1 N N N 2.700 33.183 -7.503 -2.239 -0.051 2.869 H1 40B 29 40B H2 H2 H 0 1 N N N 0.773 30.244 -8.178 -4.671 -1.962 2.236 H2 40B 30 40B H3 H3 H 0 1 N N N 1.994 31.106 -3.372 -2.252 0.018 -2.869 H3 40B 31 40B H4 H4 H 0 1 N N N -1.701 30.711 -3.302 -4.681 -1.908 -2.271 H4 40B 32 40B H5 H5 H 0 1 N N N -1.548 31.959 -7.216 -2.302 2.203 -0.738 H5 40B 33 40B H6 H6 H 0 1 N N N -2.373 33.982 -6.166 -0.544 1.565 0.025 H6 40B 34 40B H7 H7 H 0 1 N N N 1.777 33.995 -4.824 -2.542 -2.202 -0.026 H7 40B 35 40B H8 H8 H 0 1 N N N 1.597 36.472 -4.387 -0.373 -3.364 -0.043 H8 40B 36 40B H9 H9 H 0 1 N N N -0.511 37.664 -4.881 1.720 -2.072 -0.031 H9 40B 37 40B H10 H10 H 0 1 N N N -4.278 35.278 -5.029 3.253 -1.117 -0.016 H10 40B 38 40B H11 H11 H 0 1 N N N -1.710 37.997 -7.152 0.988 2.518 0.036 H11 40B 39 40B H12 H12 H 0 1 N N N -3.671 39.266 -7.988 3.073 3.819 0.042 H12 40B 40 40B H13 H13 H 0 1 N N N -5.969 38.463 -7.431 5.247 2.673 0.028 H13 40B 41 40B H14 H14 H 0 1 N N N -7.433 37.004 -7.745 4.851 -1.959 -0.020 H14 40B 42 40B H15 H15 H 0 1 N N N -9.753 36.268 -7.195 7.033 -3.095 -0.037 H15 40B 43 40B H16 H16 H 0 1 N N N -10.210 35.257 -4.974 9.111 -1.778 -0.023 H16 40B 44 40B H17 H17 H 0 1 N N N -8.413 34.992 -3.289 9.018 0.681 0.008 H17 40B 45 40B H18 H18 H 0 1 N N N -6.092 35.719 -3.835 6.845 1.834 0.012 H18 40B 46 # 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 40B OAD PBC DOUB N N 1 40B CAK CAQ DOUB Y N 2 40B CAK CAN SING Y N 3 40B OAA PBC SING N N 4 40B PBC OAE SING N N 5 40B PBC CBB SING N N 6 40B CAQ CAZ SING Y N 7 40B CAN CAW DOUB Y N 8 40B CAP CAI DOUB Y N 9 40B CAP CAY SING Y N 10 40B CAI CAH SING Y N 11 40B OAC CBB SING N N 12 40B CAZ CAY SING N N 13 40B CAZ CBA DOUB Y N 14 40B CAW CBA SING Y N 15 40B CAW CAV SING N N 16 40B CAY CAX DOUB Y N 17 40B CBB CAU SING N N 18 40B CBB PBD SING N N 19 40B CAR CAV DOUB Y N 20 40B CAR CAU SING Y N 21 40B CAV CAM SING Y N 22 40B CAU CAL DOUB Y N 23 40B CAH CAO DOUB Y N 24 40B CAM CAJ DOUB Y N 25 40B CAL CAJ SING Y N 26 40B OAB PBD DOUB N N 27 40B CAX CAO SING Y N 28 40B PBD OAF SING N N 29 40B PBD OAG SING N N 30 40B OAE H1 SING N N 31 40B OAA H2 SING N N 32 40B OAF H3 SING N N 33 40B OAG H4 SING N N 34 40B OAC H5 SING N N 35 40B CAR H6 SING N N 36 40B CAL H7 SING N N 37 40B CAJ H8 SING N N 38 40B CAM H9 SING N N 39 40B CBA H10 SING N N 40 40B CAN H11 SING N N 41 40B CAK H12 SING N N 42 40B CAQ H13 SING N N 43 40B CAP H14 SING N N 44 40B CAI H15 SING N N 45 40B CAH H16 SING N N 46 40B CAO H17 SING N N 47 40B CAX H18 SING N N 48 # 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 40B SMILES ACDLabs 12.01 "O=P(O)(O)C(O)(c1cccc(c1)c3cccc(c2ccccc2)c3)P(=O)(O)O" 40B InChI InChI 1.03 "InChI=1S/C19H18O7P2/c20-19(27(21,22)23,28(24,25)26)18-11-5-10-17(13-18)16-9-4-8-15(12-16)14-6-2-1-3-7-14/h1-13,20H,(H2,21,22,23)(H2,24,25,26)" 40B InChIKey InChI 1.03 QLUPVXJJKKYIHH-UHFFFAOYSA-N 40B SMILES_CANONICAL CACTVS 3.370 "OC(c1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O" 40B SMILES CACTVS 3.370 "OC(c1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O" 40B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2cccc(c2)c3cccc(c3)C(O)(P(=O)(O)O)P(=O)(O)O" 40B SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2cccc(c2)c3cccc(c3)C(O)(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 40B "SYSTEMATIC NAME" ACDLabs 12.01 ;[hydroxy(1,1':3',1''-terphenyl-3-yl)methanediyl]bis(phosphonic acid) ; 40B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[oxidanyl-[3-(3-phenylphenyl)phenyl]-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 40B "Create component" 2012-09-17 PDBJ 40B "Initial release" 2014-04-02 RCSB #