data_KI1 # _chem_comp.id KI1 _chem_comp.name "1-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-3-sulfanylpropan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 Cl F3 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-01-08 _chem_comp.pdbx_modified_date 2013-03-01 _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 367.814 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KI1 _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 4I9O _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 KI1 O2 O2 O 0 1 N N N 25.266 -2.137 14.493 -4.872 0.793 1.607 O2 KI1 1 KI1 C3 C3 C 0 1 N N N 25.938 -1.699 15.410 -4.353 0.118 0.744 C3 KI1 2 KI1 C2 C2 C 0 1 N N N 27.443 -1.834 15.384 -5.101 -0.184 -0.529 C2 KI1 3 KI1 C1 C1 C 0 1 N N N 28.473 -1.504 14.408 -6.481 0.475 -0.477 C1 KI1 4 KI1 S S S 0 1 N N N 28.767 0.284 14.462 -7.382 0.111 -2.009 S KI1 5 KI1 N N N 0 1 N N N 25.377 -1.073 16.465 -3.104 -0.358 0.921 N KI1 6 KI1 C6 C6 C 0 1 N N N 23.943 -0.779 16.587 -2.360 -0.067 2.153 C6 KI1 7 KI1 C7 C7 C 0 1 N N N 23.685 0.722 16.532 -1.004 0.540 1.779 C7 KI1 8 KI1 C8 C8 C 0 1 N N N 24.443 1.456 17.647 -0.278 -0.399 0.813 C8 KI1 9 KI1 O1 O1 O 0 1 N N N 23.839 1.101 18.893 -0.105 -1.676 1.430 O1 KI1 10 KI1 C5 C5 C 0 1 N N N 25.895 0.970 17.704 -1.105 -0.558 -0.465 C5 KI1 11 KI1 C4 C4 C 0 1 N N N 26.124 -0.527 17.605 -2.464 -1.183 -0.113 C4 KI1 12 KI1 C9 C9 C 0 1 Y N N 24.381 2.971 17.478 1.070 0.180 0.469 C9 KI1 13 KI1 C15 C15 C 0 1 Y N N 24.457 3.573 16.223 1.253 1.550 0.463 C15 KI1 14 KI1 C14 C14 C 0 1 Y N N 24.422 4.952 16.090 2.490 2.081 0.148 C14 KI1 15 KI1 C13 C13 C 0 1 Y N N 24.327 5.754 17.222 3.544 1.241 -0.162 C13 KI1 16 KI1 CL CL CL 0 0 N N N 24.309 7.475 17.006 5.098 1.907 -0.559 CL KI1 17 KI1 C11 C11 C 0 1 Y N N 24.255 5.187 18.493 3.361 -0.130 -0.156 C11 KI1 18 KI1 C10 C10 C 0 1 Y N N 24.277 3.800 18.591 2.125 -0.660 0.165 C10 KI1 19 KI1 C12 C12 C 0 1 N N N 24.213 6.020 19.737 4.509 -1.046 -0.494 C12 KI1 20 KI1 F1 F1 F 0 1 N N N 23.132 6.787 19.798 4.082 -2.376 -0.421 F1 KI1 21 KI1 F2 F2 F 0 1 N N N 25.251 6.831 19.808 4.959 -0.771 -1.790 F2 KI1 22 KI1 F3 F3 F 0 1 N N N 24.141 5.301 20.838 5.552 -0.841 0.415 F3 KI1 23 KI1 H1 H1 H 0 1 N N N 27.598 -2.910 15.554 -4.543 0.207 -1.380 H1 KI1 24 KI1 H2 H2 H 0 1 N N N 27.758 -1.272 16.276 -5.217 -1.263 -0.635 H2 KI1 25 KI1 H3 H3 H 0 1 N N N 28.137 -1.794 13.402 -7.039 0.083 0.374 H3 KI1 26 KI1 H4 H4 H 0 1 N N N 29.402 -2.040 14.653 -6.365 1.553 -0.371 H4 KI1 27 KI1 H5 H5 H 0 1 N N N 29.690 0.434 13.559 -8.556 0.742 -1.827 H5 KI1 28 KI1 H6 H6 H 0 1 N N N 23.405 -1.267 15.761 -2.922 0.641 2.762 H6 KI1 29 KI1 H7 H7 H 0 1 N N N 23.576 -1.172 17.547 -2.207 -0.990 2.714 H7 KI1 30 KI1 H8 H8 H 0 1 N N N 24.018 1.108 15.557 -1.159 1.507 1.300 H8 KI1 31 KI1 H9 H9 H 0 1 N N N 22.607 0.905 16.650 -0.403 0.672 2.679 H9 KI1 32 KI1 H10 H10 H 0 1 N N N 24.291 1.543 19.602 0.350 -2.323 0.874 H10 KI1 33 KI1 H11 H11 H 0 1 N N N 26.321 1.309 18.660 -1.259 0.419 -0.923 H11 KI1 34 KI1 H12 H12 H 0 1 N N N 26.437 1.444 16.873 -0.577 -1.208 -1.162 H12 KI1 35 KI1 H13 H13 H 0 1 N N N 25.780 -1.010 18.531 -2.318 -2.194 0.265 H13 KI1 36 KI1 H14 H14 H 0 1 N N N 27.197 -0.723 17.465 -3.096 -1.211 -1.001 H14 KI1 37 KI1 H15 H15 H 0 1 N N N 24.544 2.956 15.341 0.430 2.206 0.705 H15 KI1 38 KI1 H16 H16 H 0 1 N N N 24.468 5.403 15.110 2.632 3.151 0.142 H16 KI1 39 KI1 H17 H17 H 0 1 N N N 24.211 3.348 19.570 1.982 -1.731 0.174 H17 KI1 40 # 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 KI1 C1 S SING N N 1 KI1 C1 C2 SING N N 2 KI1 O2 C3 DOUB N N 3 KI1 C2 C3 SING N N 4 KI1 C3 N SING N N 5 KI1 C14 C15 DOUB Y N 6 KI1 C14 C13 SING Y N 7 KI1 C15 C9 SING Y N 8 KI1 N C6 SING N N 9 KI1 N C4 SING N N 10 KI1 C7 C6 SING N N 11 KI1 C7 C8 SING N N 12 KI1 CL C13 SING N N 13 KI1 C13 C11 DOUB Y N 14 KI1 C9 C8 SING N N 15 KI1 C9 C10 DOUB Y N 16 KI1 C4 C5 SING N N 17 KI1 C8 C5 SING N N 18 KI1 C8 O1 SING N N 19 KI1 C11 C10 SING Y N 20 KI1 C11 C12 SING N N 21 KI1 C12 F1 SING N N 22 KI1 C12 F2 SING N N 23 KI1 C12 F3 SING N N 24 KI1 C2 H1 SING N N 25 KI1 C2 H2 SING N N 26 KI1 C1 H3 SING N N 27 KI1 C1 H4 SING N N 28 KI1 S H5 SING N N 29 KI1 C6 H6 SING N N 30 KI1 C6 H7 SING N N 31 KI1 C7 H8 SING N N 32 KI1 C7 H9 SING N N 33 KI1 O1 H10 SING N N 34 KI1 C5 H11 SING N N 35 KI1 C5 H12 SING N N 36 KI1 C4 H13 SING N N 37 KI1 C4 H14 SING N N 38 KI1 C15 H15 SING N N 39 KI1 C14 H16 SING N N 40 KI1 C10 H17 SING N N 41 # 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 KI1 SMILES ACDLabs 12.01 "O=C(N2CCC(O)(c1ccc(Cl)c(c1)C(F)(F)F)CC2)CCS" KI1 InChI InChI 1.03 "InChI=1S/C15H17ClF3NO2S/c16-12-2-1-10(9-11(12)15(17,18)19)14(22)4-6-20(7-5-14)13(21)3-8-23/h1-2,9,22-23H,3-8H2" KI1 InChIKey InChI 1.03 STKPEUISNQZVRV-UHFFFAOYSA-N KI1 SMILES_CANONICAL CACTVS 3.370 "OC1(CCN(CC1)C(=O)CCS)c2ccc(Cl)c(c2)C(F)(F)F" KI1 SMILES CACTVS 3.370 "OC1(CCN(CC1)C(=O)CCS)c2ccc(Cl)c(c2)C(F)(F)F" KI1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1C2(CCN(CC2)C(=O)CCS)O)C(F)(F)F)Cl" KI1 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(cc1C2(CCN(CC2)C(=O)CCS)O)C(F)(F)F)Cl" # 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 KI1 "SYSTEMATIC NAME" ACDLabs 12.01 "1-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-3-sulfanylpropan-1-one" KI1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[4-[4-chloranyl-3-(trifluoromethyl)phenyl]-4-oxidanyl-piperidin-1-yl]-3-sulfanyl-propan-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KI1 "Create component" 2013-01-08 RCSB KI1 "Initial release" 2013-03-06 RCSB #