data_W23 # _chem_comp.id W23 _chem_comp.name "2-[(trifluoromethyl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-6-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 F3 N O3 S" _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 281.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W23 _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 3OMQ _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 W23 CAA CAA C 0 1 Y N N -0.882 11.638 12.775 1.883 -0.219 -0.722 CAA W23 1 W23 CAB CAB C 0 1 Y N N 0.400 11.092 13.039 1.600 -0.710 0.533 CAB W23 2 W23 CAC CAC C 0 1 Y N N -2.021 10.877 13.020 3.131 0.336 -0.976 CAC W23 3 W23 CAD CAD C 0 1 N N N -1.050 13.112 12.268 0.886 -0.240 -1.851 CAD W23 4 W23 CAE CAE C 0 1 Y N N 0.559 9.782 13.514 2.555 -0.631 1.539 CAE W23 5 W23 CAF CAF C 0 1 N N N 1.685 11.951 12.849 0.279 -1.355 0.868 CAF W23 6 W23 CAG CAG C 0 1 Y N N -0.575 8.999 13.750 3.791 -0.075 1.291 CAG W23 7 W23 CAH CAH C 0 1 Y N N -1.849 9.547 13.471 4.084 0.410 0.024 CAH W23 8 W23 CAI CAI C 0 1 N N N 0.203 13.958 12.645 -0.204 -1.279 -1.595 CAI W23 9 W23 CAJ CAJ C 0 1 N N N 3.528 14.774 12.331 -2.176 1.168 0.153 CAJ W23 10 W23 FAK FAK F 0 1 N N N 4.333 15.402 11.456 -1.734 1.650 -1.084 FAK W23 11 W23 FAL FAL F 0 1 N N N 4.026 13.884 13.159 -1.292 1.579 1.156 FAL W23 12 W23 FAM FAM F 0 1 N N N 2.773 15.616 12.986 -3.453 1.673 0.421 FAM W23 13 W23 NAN NAN N 0 1 N N N 1.253 13.130 12.036 -0.681 -1.105 -0.213 NAN W23 14 W23 OAO OAO O 0 1 N N N -2.937 8.788 13.712 5.303 0.954 -0.233 OAO W23 15 W23 OAP OAP O 0 1 N N N 3.161 12.954 10.372 -2.498 -1.166 1.405 OAP W23 16 W23 OAQ OAQ O 0 1 N N N 1.872 15.098 10.402 -2.976 -1.090 -1.022 OAQ W23 17 W23 SAR SAR S 0 1 N N N 2.458 13.951 11.195 -2.239 -0.645 0.108 SAR W23 18 W23 HAC HAC H 0 1 N N N -3.008 11.290 12.870 3.359 0.713 -1.962 HAC W23 19 W23 HAD HAD H 0 1 N N N -1.168 13.107 11.174 0.429 0.745 -1.943 HAD W23 20 W23 HADA HADA H 0 0 N N N -1.941 13.556 12.736 1.402 -0.483 -2.780 HADA W23 21 W23 HAE HAE H 0 1 N N N 1.546 9.383 13.695 2.326 -1.009 2.525 HAE W23 22 W23 HAF HAF H 0 1 N N N 2.090 12.271 13.820 0.419 -2.429 0.986 HAF W23 23 W23 HAFA HAFA H 0 0 N N N 2.466 11.379 12.327 -0.105 -0.935 1.798 HAFA W23 24 W23 HAG HAG H 0 1 N N N -0.480 7.995 14.138 4.528 -0.017 2.078 HAG W23 25 W23 HAI HAI H 0 1 N N N 0.170 14.978 12.233 -1.029 -1.127 -2.291 HAI W23 26 W23 HAIA HAIA H 0 0 N N N 0.328 14.076 13.731 0.205 -2.281 -1.720 HAIA W23 27 W23 HOAO HOAO H 0 0 N N N -2.664 7.927 14.006 5.349 1.907 -0.074 HOAO W23 28 # 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 W23 CAA CAB DOUB Y N 1 W23 CAA CAC SING Y N 2 W23 CAA CAD SING N N 3 W23 CAB CAE SING Y N 4 W23 CAB CAF SING N N 5 W23 CAC CAH DOUB Y N 6 W23 CAD CAI SING N N 7 W23 CAE CAG DOUB Y N 8 W23 CAF NAN SING N N 9 W23 CAG CAH SING Y N 10 W23 CAH OAO SING N N 11 W23 CAI NAN SING N N 12 W23 CAJ FAK SING N N 13 W23 CAJ FAL SING N N 14 W23 CAJ FAM SING N N 15 W23 CAJ SAR SING N N 16 W23 NAN SAR SING N N 17 W23 OAP SAR DOUB N N 18 W23 OAQ SAR DOUB N N 19 W23 CAC HAC SING N N 20 W23 CAD HAD SING N N 21 W23 CAD HADA SING N N 22 W23 CAE HAE SING N N 23 W23 CAF HAF SING N N 24 W23 CAF HAFA SING N N 25 W23 CAG HAG SING N N 26 W23 CAI HAI SING N N 27 W23 CAI HAIA SING N N 28 W23 OAO HOAO SING N N 29 # 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 W23 SMILES ACDLabs 12.01 "FC(F)(F)S(=O)(=O)N2Cc1c(cc(O)cc1)CC2" W23 SMILES_CANONICAL CACTVS 3.370 "Oc1ccc2CN(CCc2c1)[S](=O)(=O)C(F)(F)F" W23 SMILES CACTVS 3.370 "Oc1ccc2CN(CCc2c1)[S](=O)(=O)C(F)(F)F" W23 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1O)CC[N@](C2)S(=O)(=O)C(F)(F)F" W23 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c(cc1O)CCN(C2)S(=O)(=O)C(F)(F)F" W23 InChI InChI 1.03 "InChI=1S/C10H10F3NO3S/c11-10(12,13)18(16,17)14-4-3-7-5-9(15)2-1-8(7)6-14/h1-2,5,15H,3-4,6H2" W23 InChIKey InChI 1.03 HADUTEDIBIZUBV-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 W23 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(trifluoromethyl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-6-ol" W23 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-6-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 W23 "Create component" 2010-10-05 RCSB W23 "Modify aromatic_flag" 2011-06-04 RCSB W23 "Modify descriptor" 2011-06-04 RCSB #