data_WV7 # _chem_comp.id WV7 _chem_comp.name "2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-6-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 F3 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-10-05 _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 245.198 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WV7 _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 3OMO _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 WV7 OAA OAA O 0 1 N N N -3.711 27.870 10.807 -2.725 -1.729 -0.357 OAA WV7 1 WV7 OAB OAB O 0 1 N N N 3.126 31.931 12.513 5.192 0.308 -0.673 OAB WV7 2 WV7 FAC FAC F 0 1 N N N -3.948 25.932 9.599 -4.083 0.434 -0.808 FAC WV7 3 WV7 FAD FAD F 0 1 N N N -1.759 25.564 9.412 -2.038 1.417 -1.072 FAD WV7 4 WV7 FAE FAE F 0 1 N N N -2.655 24.957 11.184 -2.972 1.264 1.007 FAE WV7 5 WV7 CAF CAF C 0 1 Y N N 0.784 31.759 12.748 3.320 1.503 0.184 CAF WV7 6 WV7 CAG CAG C 0 1 Y N N -0.387 31.070 12.608 1.996 1.513 0.568 CAG WV7 7 WV7 CAH CAH C 0 1 Y N N 2.055 29.883 11.870 3.116 -0.816 -0.389 CAH WV7 8 WV7 CAI CAI C 0 1 N N N 0.965 27.764 11.171 1.002 -2.083 -0.148 CAI WV7 9 WV7 CAJ CAJ C 0 1 N N N -0.270 26.877 11.534 -0.247 -2.062 0.732 CAJ WV7 10 WV7 CAK CAK C 0 1 N N N -1.644 29.043 12.034 -0.211 0.440 0.931 CAK WV7 11 WV7 CAL CAL C 0 1 N N N -2.667 27.216 10.849 -2.156 -0.710 -0.027 CAL WV7 12 WV7 CAM CAM C 0 1 Y N N 1.993 31.197 12.339 3.887 0.330 -0.296 CAM WV7 13 WV7 CAN CAN C 0 1 Y N N -0.313 29.759 12.117 1.225 0.361 0.478 CAN WV7 14 WV7 CAO CAO C 0 1 Y N N 0.877 29.176 11.743 1.782 -0.803 -0.005 CAO WV7 15 WV7 NAP NAP N 0 1 N N N -1.541 27.682 11.442 -0.926 -0.773 0.521 NAP WV7 16 WV7 CAQ CAQ C 0 1 N N N -2.754 25.856 10.217 -2.824 0.625 -0.229 CAQ WV7 17 WV7 HOAB HOAB H 0 0 N N N 3.874 31.439 12.196 5.804 0.078 0.040 HOAB WV7 18 WV7 HAF HAF H 0 1 N N N 0.774 32.749 13.180 3.912 2.404 0.251 HAF WV7 19 WV7 HAG HAG H 0 1 N N N -1.335 31.519 12.866 1.555 2.424 0.943 HAG WV7 20 WV7 HAH HAH H 0 1 N N N 3.002 29.431 11.613 3.557 -1.728 -0.764 HAH WV7 21 WV7 HAI HAI H 0 1 N N N 1.867 27.283 11.577 1.633 -2.922 0.145 HAI WV7 22 WV7 HAIA HAIA H 0 0 N N N 1.026 27.839 10.075 0.705 -2.207 -1.190 HAIA WV7 23 WV7 HAJ HAJ H 0 1 N N N -0.326 26.032 10.832 -0.910 -2.879 0.450 HAJ WV7 24 WV7 HAJA HAJA H 0 0 N N N -0.155 26.501 12.561 0.039 -2.161 1.779 HAJA WV7 25 WV7 HAK HAK H 0 1 N N N -2.047 28.946 13.053 -0.245 0.532 2.016 HAK WV7 26 WV7 HAKA HAKA H 0 0 N N N -2.319 29.642 11.405 -0.686 1.311 0.479 HAKA WV7 27 # 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 WV7 OAA CAL DOUB N N 1 WV7 OAB CAM SING N N 2 WV7 FAC CAQ SING N N 3 WV7 FAD CAQ SING N N 4 WV7 FAE CAQ SING N N 5 WV7 CAF CAG DOUB Y N 6 WV7 CAF CAM SING Y N 7 WV7 CAG CAN SING Y N 8 WV7 CAH CAM DOUB Y N 9 WV7 CAH CAO SING Y N 10 WV7 CAI CAJ SING N N 11 WV7 CAI CAO SING N N 12 WV7 CAJ NAP SING N N 13 WV7 CAK CAN SING N N 14 WV7 CAK NAP SING N N 15 WV7 CAL NAP SING N N 16 WV7 CAL CAQ SING N N 17 WV7 CAN CAO DOUB Y N 18 WV7 OAB HOAB SING N N 19 WV7 CAF HAF SING N N 20 WV7 CAG HAG SING N N 21 WV7 CAH HAH SING N N 22 WV7 CAI HAI SING N N 23 WV7 CAI HAIA SING N N 24 WV7 CAJ HAJ SING N N 25 WV7 CAJ HAJA SING N N 26 WV7 CAK HAK SING N N 27 WV7 CAK HAKA SING N N 28 # 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 WV7 SMILES ACDLabs 12.01 "FC(F)(F)C(=O)N2Cc1c(cc(O)cc1)CC2" WV7 SMILES_CANONICAL CACTVS 3.370 "Oc1ccc2CN(CCc2c1)C(=O)C(F)(F)F" WV7 SMILES CACTVS 3.370 "Oc1ccc2CN(CCc2c1)C(=O)C(F)(F)F" WV7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1O)CCN(C2)C(=O)C(F)(F)F" WV7 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1O)CCN(C2)C(=O)C(F)(F)F" WV7 InChI InChI 1.03 "InChI=1S/C11H10F3NO2/c12-11(13,14)10(17)15-4-3-7-5-9(16)2-1-8(7)6-15/h1-2,5,16H,3-4,6H2" WV7 InChIKey InChI 1.03 QNFSENFVEFYGPS-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 WV7 "SYSTEMATIC NAME" ACDLabs 12.01 "2,2,2-trifluoro-1-(6-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)ethanone" WV7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2,2,2-trifluoro-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WV7 "Create component" 2010-10-05 RCSB WV7 "Modify aromatic_flag" 2011-06-04 RCSB WV7 "Modify descriptor" 2011-06-04 RCSB #