data_B65 # _chem_comp.id B65 _chem_comp.name "(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C16 H19 O7 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms BPH-652 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-14 _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 386.357 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B65 _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 2ZCQ _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 B65 CAL CAL C 0 1 Y N N 15.065 55.496 39.851 -5.627 -0.405 0.711 CAL B65 1 B65 CAH CAH C 0 1 Y N N 14.805 56.445 40.843 -6.679 -1.048 1.333 CAH B65 2 B65 CAG CAG C 0 1 Y N N 13.936 56.149 41.887 -7.651 -1.677 0.576 CAG B65 3 B65 CAI CAI C 0 1 Y N N 13.324 54.906 41.949 -7.572 -1.664 -0.804 CAI B65 4 B65 CAM CAM C 0 1 Y N N 13.584 53.956 40.962 -6.521 -1.022 -1.431 CAM B65 5 B65 CAU CAU C 0 1 Y N N 14.448 54.258 39.915 -5.545 -0.390 -0.674 CAU B65 6 B65 OAS OAS O 0 1 N N N 14.550 53.387 38.870 -4.511 0.242 -1.288 OAS B65 7 B65 CAV CAV C 0 1 Y N N 15.613 52.542 38.892 -3.572 0.837 -0.506 CAV B65 8 B65 CAO CAO C 0 1 Y N N 15.999 51.969 37.682 -2.459 0.121 -0.090 CAO B65 9 B65 CAN CAN C 0 1 Y N N 16.233 52.144 40.070 -3.722 2.164 -0.127 CAN B65 10 B65 CAJ CAJ C 0 1 Y N N 17.226 51.173 40.030 -2.767 2.766 0.667 CAJ B65 11 B65 CAK CAK C 0 1 Y N N 17.602 50.594 38.820 -1.661 2.048 1.086 CAK B65 12 B65 CAT CAT C 0 1 Y N N 16.983 50.995 37.641 -1.506 0.728 0.705 CAT B65 13 B65 CAQ CAQ C 0 1 N N N 17.331 50.343 36.298 -0.297 -0.049 1.158 CAQ B65 14 B65 CAP CAP C 0 1 N N N 18.445 51.101 35.572 0.826 0.112 0.132 CAP B65 15 B65 CAR CAR C 0 1 N N N 19.700 51.116 36.444 2.054 -0.677 0.591 CAR B65 16 B65 CAW CAW C 0 1 N N R 20.921 51.682 35.713 3.177 -0.517 -0.435 CAW B65 17 B65 PAX PAX P 0 1 N N N 21.318 50.687 34.219 4.586 -1.574 0.036 PAX B65 18 B65 OAB OAB O 0 1 N N N 22.821 51.064 33.784 5.768 -1.404 -1.044 OAB B65 19 B65 OAC OAC O 0 1 N N N 21.342 49.151 34.706 5.122 -1.138 1.490 OAC B65 20 B65 OAA OAA O 0 1 N N N 20.350 50.909 33.119 4.151 -2.988 0.073 OAA B65 21 B65 SAY SAY S 0 1 N N N 22.351 51.706 36.853 3.710 1.217 -0.481 SAY B65 22 B65 OAF OAF O 0 1 N N N 23.526 52.092 36.133 4.876 1.358 -1.281 OAF B65 23 B65 OAE OAE O 0 1 N N N 22.558 50.341 37.435 2.593 2.078 -0.656 OAE B65 24 B65 OAD OAD O 0 1 N N N 22.082 52.671 37.974 4.189 1.505 0.934 OAD B65 25 B65 HAL HAL H 0 1 N N N 15.741 55.726 39.041 -4.871 0.090 1.303 HAL B65 26 B65 HAH HAH H 0 1 N N N 15.281 57.413 40.799 -6.743 -1.060 2.411 HAH B65 27 B65 HAG HAG H 0 1 N N N 13.737 56.887 42.650 -8.472 -2.180 1.064 HAG B65 28 B65 HAI HAI H 0 1 N N N 12.648 54.675 42.759 -8.332 -2.156 -1.393 HAI B65 29 B65 HAM HAM H 0 1 N N N 13.114 52.985 41.011 -6.460 -1.013 -2.509 HAM B65 30 B65 HAO HAO H 0 1 N N N 15.525 52.288 36.765 -2.338 -0.910 -0.386 HAO B65 31 B65 HAN HAN H 0 1 N N N 15.945 52.587 41.012 -4.585 2.725 -0.454 HAN B65 32 B65 HAJ HAJ H 0 1 N N N 17.710 50.865 40.945 -2.883 3.798 0.962 HAJ B65 33 B65 HAK HAK H 0 1 N N N 18.371 49.836 38.798 -0.915 2.521 1.707 HAK B65 34 B65 HAQ HAQ H 0 1 N N N 17.667 49.312 36.483 0.037 0.329 2.124 HAQ B65 35 B65 HAQA HAQA H 0 0 N N N 16.433 50.361 35.664 -0.557 -1.104 1.250 HAQA B65 36 B65 HAP HAP H 0 1 N N N 18.667 50.602 34.617 0.492 -0.266 -0.835 HAP B65 37 B65 HAPA HAPA H 0 0 N N N 18.120 52.134 35.377 1.086 1.166 0.039 HAPA B65 38 B65 HAR HAR H 0 1 N N N 19.502 51.742 37.326 2.388 -0.299 1.558 HAR B65 39 B65 HARA HARA H 0 0 N N N 19.928 50.076 36.719 1.794 -1.732 0.684 HARA B65 40 B65 HAW HAW H 0 1 N N N 20.692 52.707 35.384 2.814 -0.812 -1.420 HAW B65 41 B65 HAB HAB H 0 1 N N N 22.868 51.138 32.838 6.551 -1.939 -0.857 HAB B65 42 B65 HAC HAC H 0 1 N N N 21.347 48.578 33.948 5.424 -0.221 1.539 HAC B65 43 B65 HAD HAD H 0 1 N N N 22.025 52.196 38.795 4.509 2.408 1.065 HAD B65 44 # # 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 B65 CAL CAH DOUB Y N 1 B65 CAL CAU SING Y N 2 B65 CAH CAG SING Y N 3 B65 CAG CAI DOUB Y N 4 B65 CAI CAM SING Y N 5 B65 CAM CAU DOUB Y N 6 B65 CAU OAS SING N N 7 B65 OAS CAV SING N N 8 B65 CAV CAO DOUB Y N 9 B65 CAV CAN SING Y N 10 B65 CAO CAT SING Y N 11 B65 CAN CAJ DOUB Y N 12 B65 CAJ CAK SING Y N 13 B65 CAK CAT DOUB Y N 14 B65 CAT CAQ SING N N 15 B65 CAQ CAP SING N N 16 B65 CAP CAR SING N N 17 B65 CAR CAW SING N N 18 B65 CAW PAX SING N N 19 B65 CAW SAY SING N N 20 B65 PAX OAB SING N N 21 B65 PAX OAC SING N N 22 B65 PAX OAA DOUB N N 23 B65 SAY OAF DOUB N N 24 B65 SAY OAE DOUB N N 25 B65 SAY OAD SING N N 26 B65 CAL HAL SING N N 27 B65 CAH HAH SING N N 28 B65 CAG HAG SING N N 29 B65 CAI HAI SING N N 30 B65 CAM HAM SING N N 31 B65 CAO HAO SING N N 32 B65 CAN HAN SING N N 33 B65 CAJ HAJ SING N N 34 B65 CAK HAK SING N N 35 B65 CAQ HAQ SING N N 36 B65 CAQ HAQA SING N N 37 B65 CAP HAP SING N N 38 B65 CAP HAPA SING N N 39 B65 CAR HAR SING N N 40 B65 CAR HARA SING N N 41 B65 CAW HAW SING N N 42 B65 OAB HAB SING N N 43 B65 OAC HAC SING N N 44 B65 OAD HAD SING N N 45 # # 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 B65 SMILES ACDLabs 10.04 "O=S(=O)(O)C(P(=O)(O)O)CCCc2cc(Oc1ccccc1)ccc2" B65 SMILES_CANONICAL CACTVS 3.341 "O[P](O)(=O)[C@@H](CCCc1cccc(Oc2ccccc2)c1)[S](O)(=O)=O" B65 SMILES CACTVS 3.341 "O[P](O)(=O)[CH](CCCc1cccc(Oc2ccccc2)c1)[S](O)(=O)=O" B65 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Oc2cccc(c2)CCC[C@H](P(=O)(O)O)S(=O)(=O)O" B65 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Oc2cccc(c2)CCCC(P(=O)(O)O)S(=O)(=O)O" B65 InChI InChI 1.03 "InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1" B65 InChIKey InChI 1.03 RCGCZPXSRLLKCK-MRXNPFEDSA-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 B65 "SYSTEMATIC NAME" ACDLabs 10.04 "(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid" B65 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R)-4-(3-phenoxyphenyl)-1-phosphono-butane-1-sulfonic 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 B65 "Create component" 2007-11-14 PDBJ B65 "Modify aromatic_flag" 2011-06-04 RCSB B65 "Modify descriptor" 2011-06-04 RCSB B65 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id B65 _pdbx_chem_comp_synonyms.name BPH-652 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##