data_S99 # _chem_comp.id S99 _chem_comp.name "7-phenyl-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C21 H24 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-19 _chem_comp.pdbx_modified_date 2011-06-04 _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 352.427 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S99 _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 2WJ1 _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 S99 CAI CAI C 0 1 Y N N 18.045 -11.114 33.910 -7.801 -0.187 -0.914 CAI S99 1 S99 CAE CAE C 0 1 Y N N 16.784 -11.010 34.510 -8.877 0.549 -1.375 CAE S99 2 S99 CAC CAC C 0 1 Y N N 15.623 -11.093 33.746 -9.286 1.678 -0.691 CAC S99 3 S99 CAF CAF C 0 1 Y N N 15.686 -11.314 32.365 -8.618 2.072 0.454 CAF S99 4 S99 CAJ CAJ C 0 1 Y N N 16.951 -11.425 31.757 -7.543 1.336 0.915 CAJ S99 5 S99 CAV CAV C 0 1 Y N N 18.123 -11.327 32.525 -7.134 0.207 0.230 CAV S99 6 S99 CAQ CAQ C 0 1 N N N 19.494 -11.467 31.811 -5.961 -0.595 0.732 CAQ S99 7 S99 CAO CAO C 0 1 N N N 20.710 -11.576 32.776 -4.672 -0.061 0.104 CAO S99 8 S99 CAM CAM C 0 1 N N N 21.980 -11.638 31.929 -3.481 -0.876 0.614 CAM S99 9 S99 CAN CAN C 0 1 N N N 23.234 -11.808 32.772 -2.192 -0.342 -0.014 CAN S99 10 S99 CAP CAP C 0 1 N N N 24.412 -12.393 31.924 -1.001 -1.157 0.496 CAP S99 11 S99 CAR CAR C 0 1 N N N 24.431 -13.960 32.033 0.288 -0.623 -0.132 CAR S99 12 S99 CAZ CAZ C 0 1 N N N 25.548 -14.576 31.150 1.479 -1.438 0.378 CAZ S99 13 S99 OAA OAA O 0 1 N N N 25.360 -14.245 29.785 1.559 -1.324 1.800 OAA S99 14 S99 OXT OXT O 0 1 N Y N 26.785 -14.056 31.612 1.306 -2.810 0.018 OXT S99 15 S99 CAY CAY C 0 1 Y N N 25.522 -16.109 31.267 2.748 -0.912 -0.241 CAY S99 16 S99 NAT NAT N 0 1 Y N N 24.638 -16.818 31.974 3.724 -0.346 0.406 NAT S99 17 S99 OAU OAU O 0 1 Y N N 26.433 -16.932 30.656 3.055 -0.959 -1.544 OAU S99 18 S99 CAL CAL C 0 1 Y N N 26.012 -18.211 31.015 4.265 -0.394 -1.710 CAL S99 19 S99 CAX CAX C 0 1 Y N N 24.955 -18.118 31.820 4.692 -0.006 -0.483 CAX S99 20 S99 CAW CAW C 0 1 Y N N 24.274 -19.203 32.379 5.978 0.662 -0.171 CAW S99 21 S99 CAK CAK C 0 1 Y N N 23.369 -18.989 33.411 6.280 0.999 1.148 CAK S99 22 S99 CAG CAG C 0 1 Y N N 22.706 -20.091 33.959 7.484 1.622 1.424 CAG S99 23 S99 CAD CAD C 0 1 Y N N 22.926 -21.370 33.442 8.349 1.888 0.371 CAD S99 24 S99 CAH CAH C 0 1 Y N N 23.845 -21.541 32.397 7.987 1.527 -0.913 CAH S99 25 S99 NAS NAS N 0 1 Y N N 24.475 -20.465 31.899 6.835 0.930 -1.148 NAS S99 26 S99 HAI HAI H 0 1 N N N 18.943 -11.032 34.504 -7.485 -1.072 -1.446 HAI S99 27 S99 HAE HAE H 0 1 N N N 16.711 -10.864 35.578 -9.399 0.241 -2.269 HAE S99 28 S99 HAC HAC H 0 1 N N N 14.661 -10.985 34.225 -10.126 2.253 -1.051 HAC S99 29 S99 HAF HAF H 0 1 N N N 14.783 -11.398 31.778 -8.937 2.955 0.988 HAF S99 30 S99 HAJ HAJ H 0 1 N N N 17.021 -11.587 30.691 -7.021 1.645 1.808 HAJ S99 31 S99 HAQ1 HAQ1 H 0 0 N N N 19.465 -12.381 31.199 -5.899 -0.508 1.817 HAQ1 S99 32 S99 HAQ2 HAQ2 H 0 0 N N N 19.639 -10.551 31.219 -6.093 -1.642 0.458 HAQ2 S99 33 S99 HAO1 HAO1 H 0 0 N N N 20.743 -10.699 33.439 -4.733 -0.148 -0.981 HAO1 S99 34 S99 HAO2 HAO2 H 0 0 N N N 20.623 -12.478 33.400 -4.540 0.985 0.378 HAO2 S99 35 S99 HAM1 HAM1 H 0 0 N N N 21.901 -12.496 31.245 -3.420 -0.789 1.699 HAM1 S99 36 S99 HAM2 HAM2 H 0 0 N N N 22.068 -10.686 31.385 -3.613 -1.923 0.340 HAM2 S99 37 S99 HAN1 HAN1 H 0 0 N N N 23.533 -10.826 33.167 -2.253 -0.429 -1.099 HAN1 S99 38 S99 HAN2 HAN2 H 0 0 N N N 23.012 -12.509 33.591 -2.060 0.704 0.260 HAN2 S99 39 S99 HAP1 HAP1 H 0 0 N N N 24.279 -12.104 30.871 -0.940 -1.070 1.581 HAP1 S99 40 S99 HAP2 HAP2 H 0 0 N N N 25.363 -11.994 32.306 -1.133 -2.203 0.222 HAP2 S99 41 S99 HAR1 HAR1 H 0 0 N N N 24.612 -14.241 33.081 0.226 -0.710 -1.217 HAR1 S99 42 S99 HAR2 HAR2 H 0 0 N N N 23.461 -14.344 31.684 0.420 0.424 0.142 HAR2 S99 43 S99 HAL HAL H 0 1 N N N 26.471 -19.133 30.691 4.796 -0.276 -2.643 HAL S99 44 S99 HAK HAK H 0 1 N N N 23.182 -17.992 33.782 5.583 0.778 1.943 HAK S99 45 S99 HAG HAG H 0 1 N N N 22.022 -19.953 34.784 7.745 1.895 2.435 HAG S99 46 S99 HAD HAD H 0 1 N N N 22.393 -22.219 33.844 9.297 2.373 0.553 HAD S99 47 S99 HAH HAH H 0 1 N N N 24.043 -22.525 31.998 8.658 1.732 -1.734 HAH S99 48 S99 HAA HAA H 0 1 N N N 25.318 -13.301 29.691 1.677 -0.418 2.116 HAA S99 49 S99 HXT HXT H 0 1 N N N 27.375 -13.940 30.876 1.243 -2.962 -0.935 HXT S99 50 # 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 S99 CAI CAE SING Y N 1 S99 CAI CAV DOUB Y N 2 S99 CAE CAC DOUB Y N 3 S99 CAC CAF SING Y N 4 S99 CAF CAJ DOUB Y N 5 S99 CAJ CAV SING Y N 6 S99 CAV CAQ SING N N 7 S99 CAQ CAO SING N N 8 S99 CAO CAM SING N N 9 S99 CAM CAN SING N N 10 S99 CAN CAP SING N N 11 S99 CAP CAR SING N N 12 S99 CAR CAZ SING N N 13 S99 CAZ OAA SING N N 14 S99 CAZ OXT SING N N 15 S99 CAZ CAY SING N N 16 S99 CAY NAT DOUB Y N 17 S99 CAY OAU SING Y N 18 S99 NAT CAX SING Y N 19 S99 OAU CAL SING Y N 20 S99 CAL CAX DOUB Y N 21 S99 CAX CAW SING Y N 22 S99 CAW CAK SING Y N 23 S99 CAW NAS DOUB Y N 24 S99 CAK CAG DOUB Y N 25 S99 CAG CAD SING Y N 26 S99 CAD CAH DOUB Y N 27 S99 CAH NAS SING Y N 28 S99 CAI HAI SING N N 29 S99 CAE HAE SING N N 30 S99 CAC HAC SING N N 31 S99 CAF HAF SING N N 32 S99 CAJ HAJ SING N N 33 S99 CAQ HAQ1 SING N N 34 S99 CAQ HAQ2 SING N N 35 S99 CAO HAO1 SING N N 36 S99 CAO HAO2 SING N N 37 S99 CAM HAM1 SING N N 38 S99 CAM HAM2 SING N N 39 S99 CAN HAN1 SING N N 40 S99 CAN HAN2 SING N N 41 S99 CAP HAP1 SING N N 42 S99 CAP HAP2 SING N N 43 S99 CAR HAR1 SING N N 44 S99 CAR HAR2 SING N N 45 S99 CAL HAL SING N N 46 S99 CAK HAK SING N N 47 S99 CAG HAG SING N N 48 S99 CAD HAD SING N N 49 S99 CAH HAH SING N N 50 S99 OXT HXT SING N N 51 S99 OAA HAA SING N N 52 # 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 S99 SMILES ACDLabs 10.04 "n3c(c1nc(oc1)C(O)(O)CCCCCCc2ccccc2)cccc3" S99 SMILES_CANONICAL CACTVS 3.352 "OC(O)(CCCCCCc1ccccc1)c2occ(n2)c3ccccn3" S99 SMILES CACTVS 3.352 "OC(O)(CCCCCCc1ccccc1)c2occ(n2)c3ccccn3" S99 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)CCCCCCC(c2nc(co2)c3ccccn3)(O)O" S99 SMILES "OpenEye OEToolkits" 1.6.1 "c1ccc(cc1)CCCCCCC(c2nc(co2)c3ccccn3)(O)O" S99 InChI InChI 1.03 "InChI=1S/C21H24N2O3/c24-21(25,14-8-2-1-4-10-17-11-5-3-6-12-17)20-23-19(16-26-20)18-13-7-9-15-22-18/h3,5-7,9,11-13,15-16,24-25H,1-2,4,8,10,14H2" S99 InChIKey InChI 1.03 TYFRKNIHBGHMEV-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 S99 "SYSTEMATIC NAME" ACDLabs 10.04 "7-phenyl-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol" S99 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "7-phenyl-1-(4-pyridin-2-yl-1,3-oxazol-2-yl)heptane-1,1-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S99 "Create component" 2009-05-19 EBI S99 "Modify aromatic_flag" 2011-06-04 RCSB S99 "Modify descriptor" 2011-06-04 RCSB #