data_W14 # _chem_comp.id W14 _chem_comp.name "2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-7-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 W14 _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 3OMP _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 W14 OAA OAA O 0 1 N N N -3.769 28.385 10.880 -2.871 -1.555 -0.286 OAA W14 1 W14 OAB OAB O 0 1 N N N 1.111 33.242 13.041 4.421 1.959 0.020 OAB W14 2 W14 FAC FAC F 0 1 N N N -1.924 26.094 9.395 -3.978 0.754 -0.702 FAC W14 3 W14 FAD FAD F 0 1 N N N -2.818 25.294 11.057 -1.842 1.483 -1.059 FAD W14 4 W14 FAE FAE F 0 1 N N N -4.234 26.228 9.568 -2.701 1.453 1.059 FAE W14 5 W14 CAF CAF C 0 1 Y N N 2.262 31.289 12.257 3.936 -0.309 -0.517 CAF W14 6 W14 CAG CAG C 0 1 Y N N 2.148 29.950 11.796 3.033 -1.349 -0.566 CAG W14 7 W14 CAH CAH C 0 1 Y N N -0.169 31.335 12.493 2.238 1.101 0.414 CAH W14 8 W14 CAI CAI C 0 1 N N N 0.895 27.997 11.230 0.793 -2.352 -0.226 CAI W14 9 W14 CAJ CAJ C 0 1 N N N -0.398 27.143 11.440 -0.406 -2.177 0.704 CAJ W14 10 W14 CAK CAK C 0 1 N N N -1.518 29.407 12.006 -0.064 0.303 0.878 CAK W14 11 W14 CAL CAL C 0 1 N N N -2.796 27.632 10.940 -2.171 -0.610 0.011 CAL W14 12 W14 CAM CAM C 0 1 Y N N 1.065 31.951 12.585 3.539 0.927 -0.027 CAM W14 13 W14 CAN CAN C 0 1 Y N N 0.913 29.330 11.693 1.726 -1.173 -0.127 CAN W14 14 W14 CAO CAO C 0 1 Y N N -0.235 30.012 12.062 1.333 0.050 0.368 CAO W14 15 W14 NAP NAP N 0 1 N N N -1.600 28.022 11.469 -0.935 -0.817 0.509 NAP W14 16 W14 CAQ CAQ C 0 1 N N N -2.918 26.247 10.267 -2.682 0.795 -0.176 CAQ W14 17 W14 HOAB HOAB H 0 0 N N N 0.229 33.547 13.218 4.433 2.503 -0.780 HOAB W14 18 W14 HAF HAF H 0 1 N N N 3.222 31.775 12.351 4.951 -0.457 -0.855 HAF W14 19 W14 HAG HAG H 0 1 N N N 3.039 29.406 11.521 3.344 -2.309 -0.949 HAG W14 20 W14 HAH HAH H 0 1 N N N -1.070 31.872 12.752 1.926 2.061 0.797 HAH W14 21 W14 HAI HAI H 0 1 N N N 1.704 27.472 11.759 1.331 -3.259 0.050 HAI W14 22 W14 HAIA HAIA H 0 0 N N N 1.066 28.042 10.144 0.440 -2.444 -1.253 HAIA W14 23 W14 HAJ HAJ H 0 1 N N N -0.495 26.425 10.612 -1.174 -2.910 0.458 HAJ W14 24 W14 HAJA HAJA H 0 0 N N N -0.323 26.602 12.395 -0.092 -2.305 1.740 HAJA W14 25 W14 HAK HAK H 0 1 N N N -1.901 29.374 13.037 -0.040 0.403 1.964 HAK W14 26 W14 HAKA HAKA H 0 0 N N N -2.141 30.039 11.357 -0.450 1.223 0.438 HAKA W14 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 W14 OAA CAL DOUB N N 1 W14 OAB CAM SING N N 2 W14 FAC CAQ SING N N 3 W14 FAD CAQ SING N N 4 W14 FAE CAQ SING N N 5 W14 CAF CAG DOUB Y N 6 W14 CAF CAM SING Y N 7 W14 CAG CAN SING Y N 8 W14 CAH CAM DOUB Y N 9 W14 CAH CAO SING Y N 10 W14 CAI CAJ SING N N 11 W14 CAI CAN SING N N 12 W14 CAJ NAP SING N N 13 W14 CAK CAO SING N N 14 W14 CAK NAP SING N N 15 W14 CAL NAP SING N N 16 W14 CAL CAQ SING N N 17 W14 CAN CAO DOUB Y N 18 W14 OAB HOAB SING N N 19 W14 CAF HAF SING N N 20 W14 CAG HAG SING N N 21 W14 CAH HAH SING N N 22 W14 CAI HAI SING N N 23 W14 CAI HAIA SING N N 24 W14 CAJ HAJ SING N N 25 W14 CAJ HAJA SING N N 26 W14 CAK HAK SING N N 27 W14 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 W14 SMILES ACDLabs 12.01 "FC(F)(F)C(=O)N2Cc1c(ccc(O)c1)CC2" W14 SMILES_CANONICAL CACTVS 3.370 "Oc1ccc2CCN(Cc2c1)C(=O)C(F)(F)F" W14 SMILES CACTVS 3.370 "Oc1ccc2CCN(Cc2c1)C(=O)C(F)(F)F" W14 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1O)CN(CC2)C(=O)C(F)(F)F" W14 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1O)CN(CC2)C(=O)C(F)(F)F" W14 InChI InChI 1.03 "InChI=1S/C11H10F3NO2/c12-11(13,14)10(17)15-4-3-7-1-2-9(16)5-8(7)6-15/h1-2,5,16H,3-4,6H2" W14 InChIKey InChI 1.03 OZASZYYBDFCSHO-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 W14 "SYSTEMATIC NAME" ACDLabs 12.01 "2,2,2-trifluoro-1-(7-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)ethanone" W14 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2,2,2-trifluoro-1-(7-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 W14 "Create component" 2010-10-05 RCSB W14 "Modify aromatic_flag" 2011-06-04 RCSB W14 "Modify descriptor" 2011-06-04 RCSB #