data_XAV # _chem_comp.id XAV _chem_comp.name "2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 F3 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-04 _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 312.310 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XAV _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 3KR8 _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 XAV N1 N1 N 0 1 Y N N 37.936 -11.102 -12.915 1.115 1.528 -0.047 N1 XAV 1 XAV C2 C2 C 0 1 Y N N 38.766 -11.747 -12.114 0.578 0.316 -0.033 C2 XAV 2 XAV N3 N3 N 0 1 Y N N 39.563 -12.685 -12.642 1.331 -0.766 -0.034 N3 XAV 3 XAV C4 C4 C 0 1 Y N N 39.625 -12.979 -13.921 2.670 -0.704 -0.048 C4 XAV 4 XAV C5 C5 C 0 1 Y N N 38.800 -12.304 -14.806 3.257 0.530 -0.082 C5 XAV 5 XAV C6 C6 C 0 1 Y N N 37.938 -11.360 -14.241 2.429 1.667 -0.072 C6 XAV 6 XAV O6 O6 O 0 1 N N N 37.081 -10.729 -15.073 2.979 2.905 -0.087 O6 XAV 7 XAV FAB FAB F 0 1 N N N 39.700 -11.300 -5.784 -5.632 -0.285 -1.286 FAB XAV 8 XAV FAC FAC F 0 1 N N N 39.293 -9.268 -6.328 -5.721 0.865 0.687 FAC XAV 9 XAV FAD FAD F 0 1 N N N 37.665 -10.674 -5.945 -5.503 -1.410 0.699 FAD XAV 10 XAV CAE CAE C 0 1 Y N N 38.196 -10.386 -10.195 -1.710 1.308 -0.016 CAE XAV 11 XAV CAF CAF C 0 1 Y N N 39.498 -12.347 -9.834 -1.480 -1.092 -0.003 CAF XAV 12 XAV CAG CAG C 0 1 Y N N 38.242 -10.068 -8.836 -3.083 1.171 -0.001 CAG XAV 13 XAV CAH CAH C 0 1 Y N N 39.509 -12.045 -8.462 -2.854 -1.217 0.011 CAH XAV 14 XAV CAI CAI C 0 1 N N N 40.219 -14.732 -15.587 4.801 -1.980 -0.510 CAI XAV 15 XAV CAJ CAJ C 0 1 N N N 40.610 -14.085 -14.285 3.368 -2.032 0.002 CAJ XAV 16 XAV CAK CAK C 0 1 N N N 38.754 -12.586 -16.277 4.738 0.800 -0.152 CAK XAV 17 XAV SAN SAN S 0 1 N N N 40.259 -13.430 -16.853 5.669 -0.659 0.393 SAN XAV 18 XAV CAP CAP C 0 1 Y N N 38.814 -11.498 -10.729 -0.899 0.175 -0.017 CAP XAV 19 XAV CAQ CAQ C 0 1 Y N N 38.885 -10.906 -7.962 -3.654 -0.089 0.012 CAQ XAV 20 XAV CAU CAU C 0 1 N N N 38.883 -10.526 -6.461 -5.154 -0.232 0.028 CAU XAV 21 XAV HO6 HO6 H 0 1 N N N 36.537 -10.131 -14.574 3.155 3.268 0.792 HO6 XAV 22 XAV HAE HAE H 0 1 N N N 37.651 -9.731 -10.859 -1.264 2.292 -0.031 HAE XAV 23 XAV HAF HAF H 0 1 N N N 40.010 -13.224 -10.201 -0.856 -1.973 -0.004 HAF XAV 24 XAV HAG HAG H 0 1 N N N 37.773 -9.165 -8.475 -3.712 2.049 -0.000 HAG XAV 25 XAV HAH HAH H 0 1 N N N 40.014 -12.713 -7.779 -3.306 -2.198 0.022 HAH XAV 26 XAV HAI HAI H 0 1 N N N 40.925 -15.536 -15.842 5.292 -2.936 -0.327 HAI XAV 27 XAV HAIA HAIA H 0 0 N N N 39.210 -15.163 -15.513 4.804 -1.761 -1.577 HAIA XAV 28 XAV HAJ HAJ H 0 1 N N N 41.616 -13.653 -14.385 3.378 -2.383 1.034 HAJ XAV 29 XAV HAJA HAJA H 0 0 N N N 40.608 -14.845 -13.490 2.806 -2.744 -0.602 HAJA XAV 30 XAV HAK HAK H 0 1 N N N 37.887 -13.230 -16.485 5.012 1.040 -1.179 HAK XAV 31 XAV HAKA HAKA H 0 0 N N N 38.657 -11.632 -16.816 4.981 1.645 0.491 HAKA XAV 32 # 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 XAV N1 C2 SING Y N 1 XAV N1 C6 DOUB Y N 2 XAV C2 N3 DOUB Y N 3 XAV C2 CAP SING Y N 4 XAV N3 C4 SING Y N 5 XAV C4 C5 DOUB Y N 6 XAV C4 CAJ SING N N 7 XAV C5 C6 SING Y N 8 XAV C5 CAK SING N N 9 XAV C6 O6 SING N N 10 XAV FAB CAU SING N N 11 XAV FAC CAU SING N N 12 XAV FAD CAU SING N N 13 XAV CAE CAG DOUB Y N 14 XAV CAE CAP SING Y N 15 XAV CAF CAH SING Y N 16 XAV CAF CAP DOUB Y N 17 XAV CAG CAQ SING Y N 18 XAV CAH CAQ DOUB Y N 19 XAV CAI CAJ SING N N 20 XAV CAI SAN SING N N 21 XAV CAK SAN SING N N 22 XAV CAQ CAU SING N N 23 XAV O6 HO6 SING N N 24 XAV CAE HAE SING N N 25 XAV CAF HAF SING N N 26 XAV CAG HAG SING N N 27 XAV CAH HAH SING N N 28 XAV CAI HAI SING N N 29 XAV CAI HAIA SING N N 30 XAV CAJ HAJ SING N N 31 XAV CAJ HAJA SING N N 32 XAV CAK HAK SING N N 33 XAV CAK HAKA SING N N 34 # 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 XAV SMILES_CANONICAL CACTVS 3.352 "Oc1nc(nc2CCSCc12)c3ccc(cc3)C(F)(F)F" XAV SMILES CACTVS 3.352 "Oc1nc(nc2CCSCc12)c3ccc(cc3)C(F)(F)F" XAV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1c2nc3c(c(n2)O)CSCC3)C(F)(F)F" XAV SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(ccc1c2nc3c(c(n2)O)CSCC3)C(F)(F)F" XAV InChI InChI 1.03 "InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)" XAV InChIKey InChI 1.03 KLGQSVMIPOVQAX-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 XAV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site XAV "Create component" 2009-12-04 PDBJ XAV "Modify aromatic_flag" 2011-06-04 RCSB XAV "Modify descriptor" 2011-06-04 RCSB #