data_CB7 # _chem_comp.id CB7 _chem_comp.name "(1R,4S,5R)-3-(BENZO[b]THIOPHEN-5-YL)METHOXY-2-(BENZO[b]THIOPHEN-5-YL)METHYL-1,4,5-TRIHYDROXYCYCLOHEX-2-ENE-1-CARBOXYLATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H22 O6 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-01-28 _chem_comp.pdbx_modified_date 2011-08-12 _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 482.569 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CB7 _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 2Y76 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 CB7 CAO CAO C 0 1 Y N N 5.169 15.248 28.897 -0.769 -1.813 0.249 CAO CB7 1 CB7 CBB CBB C 0 1 Y N N 4.651 14.343 29.824 -0.968 -3.108 -0.278 CBB CB7 2 CB7 CAK CAK C 0 1 Y N N 4.446 13.015 29.680 -0.049 -3.948 -1.028 CAK CB7 3 CB7 CAG CAG C 0 1 Y N N 3.926 12.347 30.720 -0.535 -5.120 -1.386 CAG CB7 4 CB7 SAU SAU S 0 1 Y N N 3.659 13.477 31.944 -2.188 -5.321 -0.839 SAU CB7 5 CB7 CBD CBD C 0 1 Y N N 4.250 14.822 31.088 -2.205 -3.730 -0.089 CBD CB7 6 CB7 CAM CAM C 0 1 Y N N 4.384 16.169 31.420 -3.216 -3.066 0.613 CAM CB7 7 CB7 CAI CAI C 0 1 Y N N 4.906 17.058 30.477 -2.994 -1.805 1.116 CAI CB7 8 CB7 CAZ CAZ C 0 1 Y N N 5.314 16.597 29.220 -1.767 -1.185 0.929 CAZ CB7 9 CB7 CAQ CAQ C 0 1 N N N 5.873 17.565 28.172 -1.536 0.197 1.484 CAQ CB7 10 CB7 CAW CAW C 0 1 N N N 7.170 18.248 28.573 -1.816 1.222 0.415 CAW CB7 11 CB7 CBG CBG C 0 1 N N R 7.102 19.727 29.002 -3.233 1.683 0.235 CBG CB7 12 CB7 CAV CAV C 0 1 N N N 5.877 20.085 29.847 -3.861 1.909 1.586 CAV CB7 13 CB7 OAB OAB O 0 1 N N N 6.014 20.124 31.087 -3.168 2.197 2.533 OAB CB7 14 CB7 OAA OAA O 0 1 N N N 4.847 20.390 29.211 -5.189 1.789 1.738 OAA CB7 15 CB7 OAE OAE O 0 1 N N N 7.008 20.483 27.781 -3.971 0.683 -0.469 OAE CB7 16 CB7 CAR CAR C 0 1 N N N 8.361 20.134 29.778 -3.264 2.989 -0.563 CAR CB7 17 CB7 CBE CBE C 0 1 N N R 9.574 19.826 28.909 -2.401 2.811 -1.818 CBE CB7 18 CB7 OAC OAC O 0 1 N N N 10.739 20.392 29.522 -2.547 3.951 -2.667 OAC CB7 19 CB7 CBF CBF C 0 1 N N S 9.739 18.303 28.753 -0.939 2.677 -1.386 CBF CB7 20 CB7 OAD OAD O 0 1 N N N 10.604 17.959 27.663 -0.149 2.275 -2.506 OAD CB7 21 CB7 CAX CAX C 0 1 N N N 8.414 17.637 28.428 -0.814 1.656 -0.293 CAX CB7 22 CB7 OAS OAS O 0 1 N N N 8.520 16.354 28.044 0.418 1.153 -0.029 OAS CB7 23 CB7 CAP CAP C 0 1 N N N 8.670 15.633 29.345 1.391 2.059 0.493 CAP CB7 24 CB7 CAY CAY C 0 1 Y N N 8.297 14.292 29.551 2.720 1.357 0.609 CAY CB7 25 CB7 CAN CAN C 0 1 Y N N 8.445 13.659 30.785 3.630 1.467 -0.398 CAN CB7 26 CB7 CBA CBA C 0 1 Y N N 8.072 12.325 30.973 4.879 0.816 -0.306 CBA CB7 27 CB7 CAJ CAJ C 0 1 Y N N 8.147 11.560 32.087 5.982 0.800 -1.254 CAJ CB7 28 CB7 CAF CAF C 0 1 Y N N 7.709 10.299 31.984 7.028 0.092 -0.876 CAF CB7 29 CB7 SAT SAT S 0 1 Y N N 7.187 10.118 30.384 6.772 -0.639 0.697 SAT CB7 30 CB7 CBC CBC C 0 1 Y N N 7.542 11.642 29.882 5.164 0.060 0.835 CBC CB7 31 CB7 CAL CAL C 0 1 Y N N 7.384 12.261 28.669 4.214 -0.038 1.856 CAL CB7 32 CB7 CAH CAH C 0 1 Y N N 7.762 13.580 28.503 3.007 0.611 1.743 CAH CB7 33 CB7 HAO HAO H 0 1 N N N 5.461 14.900 27.917 0.182 -1.320 0.115 HAO CB7 34 CB7 HAK HAK H 0 1 N N N 4.693 12.509 28.758 0.956 -3.637 -1.273 HAK CB7 35 CB7 HAG HAG H 0 1 N N N 3.718 11.288 30.765 0.015 -5.862 -1.947 HAG CB7 36 CB7 HAM HAM H 0 1 N N N 4.087 16.522 32.397 -4.172 -3.544 0.761 HAM CB7 37 CB7 HAI HAI H 0 1 N N N 4.995 18.107 30.719 -3.778 -1.296 1.657 HAI CB7 38 CB7 HAQ1 HAQ1 H 0 0 N N N 6.064 16.992 27.253 -2.202 0.364 2.331 HAQ1 CB7 39 CB7 HAQ2 HAQ2 H 0 0 N N N 5.124 18.360 28.045 -0.501 0.289 1.813 HAQ2 CB7 40 CB7 HAE HAE H 0 1 N N N 6.987 21.411 27.983 -4.898 0.913 -0.623 HAE CB7 41 CB7 HAR1 HAR1 H 0 0 N N N 8.328 21.209 30.008 -4.290 3.216 -0.853 HAR1 CB7 42 CB7 HAR2 HAR2 H 0 0 N N N 8.421 19.577 30.725 -2.864 3.800 0.045 HAR2 CB7 43 CB7 HAA HAA H 0 1 N N N 4.168 20.662 29.818 -5.545 1.943 2.623 HAA CB7 44 CB7 HBE HBE H 0 1 N N N 9.436 20.263 27.909 -2.712 1.914 -2.353 HBE CB7 45 CB7 HAC HAC H 0 1 N N N 11.414 20.517 28.865 -2.027 3.905 -3.481 HAC CB7 46 CB7 HBF HBF H 0 1 N N N 10.153 17.962 29.713 -0.581 3.638 -1.018 HBF CB7 47 CB7 HAD HAD H 0 1 N N N 10.094 17.883 26.865 0.792 2.169 -2.307 HAD CB7 48 CB7 HAP1 HAP1 H 0 0 N N N 9.748 15.662 29.561 1.489 2.913 -0.177 HAP1 CB7 49 CB7 HAP2 HAP2 H 0 0 N N N 7.938 16.162 29.973 1.076 2.404 1.478 HAP2 CB7 50 CB7 HAN HAN H 0 1 N N N 8.858 14.213 31.615 3.395 2.055 -1.273 HAN CB7 51 CB7 HAH HAH H 0 1 N N N 7.636 14.056 27.542 2.279 0.535 2.536 HAH CB7 52 CB7 HAJ HAJ H 0 1 N N N 8.541 11.948 33.015 5.947 1.328 -2.195 HAJ CB7 53 CB7 HAF HAF H 0 1 N N N 7.692 9.551 32.762 7.928 -0.024 -1.462 HAF CB7 54 CB7 HAL HAL H 0 1 N N N 6.962 11.715 27.838 4.431 -0.622 2.739 HAL CB7 55 # 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 CB7 CAO CBB SING Y N 1 CB7 CAO CAZ DOUB Y N 2 CB7 CBB CAK SING Y N 3 CB7 CBB CBD DOUB Y N 4 CB7 CAK CAG DOUB Y N 5 CB7 CAG SAU SING Y N 6 CB7 SAU CBD SING Y N 7 CB7 CBD CAM SING Y N 8 CB7 CAM CAI DOUB Y N 9 CB7 CAI CAZ SING Y N 10 CB7 CAZ CAQ SING N N 11 CB7 CAQ CAW SING N N 12 CB7 CAW CBG SING N N 13 CB7 CAW CAX DOUB N N 14 CB7 CBG CAV SING N N 15 CB7 CBG OAE SING N N 16 CB7 CBG CAR SING N N 17 CB7 CAV OAB DOUB N N 18 CB7 CAV OAA SING N N 19 CB7 CAR CBE SING N N 20 CB7 CBE OAC SING N N 21 CB7 CBE CBF SING N N 22 CB7 CBF OAD SING N N 23 CB7 CBF CAX SING N N 24 CB7 CAX OAS SING N N 25 CB7 OAS CAP SING N N 26 CB7 CAP CAY SING N N 27 CB7 CAY CAN SING Y N 28 CB7 CAY CAH DOUB Y N 29 CB7 CAN CBA DOUB Y N 30 CB7 CBA CAJ SING Y N 31 CB7 CBA CBC SING Y N 32 CB7 CAJ CAF DOUB Y N 33 CB7 CAF SAT SING Y N 34 CB7 SAT CBC SING Y N 35 CB7 CBC CAL DOUB Y N 36 CB7 CAL CAH SING Y N 37 CB7 CAO HAO SING N N 38 CB7 CAK HAK SING N N 39 CB7 CAG HAG SING N N 40 CB7 CAM HAM SING N N 41 CB7 CAI HAI SING N N 42 CB7 CAQ HAQ1 SING N N 43 CB7 CAQ HAQ2 SING N N 44 CB7 OAE HAE SING N N 45 CB7 CAR HAR1 SING N N 46 CB7 CAR HAR2 SING N N 47 CB7 OAA HAA SING N N 48 CB7 CBE HBE SING N N 49 CB7 OAC HAC SING N N 50 CB7 CBF HBF SING N N 51 CB7 OAD HAD SING N N 52 CB7 CAP HAP1 SING N N 53 CB7 CAP HAP2 SING N N 54 CB7 CAN HAN SING N N 55 CB7 CAH HAH SING N N 56 CB7 CAJ HAJ SING N N 57 CB7 CAF HAF SING N N 58 CB7 CAL HAL SING N N 59 # 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 CB7 SMILES_CANONICAL CACTVS 3.352 "O[C@@H]1C[C@](O)(C(O)=O)C(=C(OCc2ccc3sccc3c2)[C@H]1O)Cc4ccc5sccc5c4" CB7 SMILES CACTVS 3.352 "O[CH]1C[C](O)(C(O)=O)C(=C(OCc2ccc3sccc3c2)[CH]1O)Cc4ccc5sccc5c4" CB7 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc2c(ccs2)cc1CC3=C([C@H]([C@@H](C[C@@]3(C(=O)O)O)O)O)OCc4ccc5c(c4)ccs5" CB7 SMILES "OpenEye OEToolkits" 1.6.1 "c1cc2c(ccs2)cc1CC3=C(C(C(CC3(C(=O)O)O)O)O)OCc4ccc5c(c4)ccs5" CB7 InChI InChI 1.03 "InChI=1S/C25H22O6S2/c26-19-12-25(30,24(28)29)18(11-14-1-3-20-16(9-14)5-7-32-20)23(22(19)27)31-13-15-2-4-21-17(10-15)6-8-33-21/h1-10,19,22,26-27,30H,11-13H2,(H,28,29)/t19-,22+,25-/m1/s1" CB7 InChIKey InChI 1.03 MGSLLSIRNDMRFT-RZTXVSJASA-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 CB7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(1R,4S,5R)-3-(1-benzothiophen-5-ylmethoxy)-2-(1-benzothiophen-5-ylmethyl)-1,4,5-trihydroxy-cyclohex-2-ene-1-carboxylic 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 CB7 "Create component" 2011-01-31 EBI CB7 "Modify name" 2011-02-04 EBI CB7 "Modify aromatic_flag" 2011-06-04 RCSB CB7 "Modify descriptor" 2011-06-04 RCSB #