data_JKZ # _chem_comp.id JKZ _chem_comp.name "4-(trifluoromethyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 F3 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-25 _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 203.161 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JKZ _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 3NK8 _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 JKZ F1 F1 F 0 1 N N N 26.864 14.277 19.264 -2.739 -1.094 0.053 F1 JKZ 1 JKZ C2 C2 C 0 1 N N N 28.109 13.858 19.541 -1.952 0.062 -0.001 C2 JKZ 2 JKZ F3 F3 F 0 1 N N N 28.689 14.932 20.083 -2.253 0.778 -1.164 F3 JKZ 3 JKZ F4 F4 F 0 1 N N N 28.070 12.857 20.460 -2.216 0.858 1.119 F4 JKZ 4 JKZ C5 C5 C 0 1 N N N 28.859 13.445 18.282 -0.495 -0.323 -0.011 C5 JKZ 5 JKZ C6 C6 C 0 1 N N N 29.098 14.325 17.215 0.498 0.669 -0.062 C6 JKZ 6 JKZ C7 C7 C 0 1 N N N 29.793 13.867 16.105 1.805 0.315 -0.071 C7 JKZ 7 JKZ N8 N8 N 0 1 N N N 30.244 12.603 16.021 2.161 -0.999 -0.030 N8 JKZ 8 JKZ C9 C9 C 0 1 N N N 30.036 11.734 17.042 1.233 -1.970 0.019 C9 JKZ 9 JKZ C10 C10 C 0 1 N N N 29.344 12.134 18.186 -0.132 -1.636 0.035 C10 JKZ 10 JKZ O12 O12 O 0 1 N N N 30.513 10.434 16.963 1.575 -3.141 0.054 O12 JKZ 11 JKZ C14 C14 C 0 1 N N N 29.972 14.945 15.051 2.679 1.552 -0.130 C14 JKZ 12 JKZ C17 C17 C 0 1 N N N 28.903 15.971 15.474 1.754 2.717 0.283 C17 JKZ 13 JKZ C20 C20 C 0 1 N N N 28.717 15.789 17.009 0.363 2.177 -0.113 C20 JKZ 14 JKZ HN8 HN8 H 0 1 N N N 30.734 12.302 15.203 3.101 -1.238 -0.036 HN8 JKZ 15 JKZ H10 H10 H 0 1 N N N 29.183 11.436 18.994 -0.884 -2.410 0.079 H10 JKZ 16 JKZ H14 H14 H 0 1 N N N 30.986 15.372 15.062 3.509 1.462 0.571 H14 JKZ 17 JKZ H14A H14A H 0 0 N N N 29.802 14.564 14.033 3.051 1.705 -1.142 H14A JKZ 18 JKZ H17 H17 H 0 1 N N N 29.234 16.994 15.242 1.810 2.898 1.356 H17 JKZ 19 JKZ H17A H17A H 0 0 N N N 27.957 15.786 14.944 1.994 3.622 -0.277 H17A JKZ 20 JKZ H20 H20 H 0 1 N N N 27.683 15.992 17.324 0.104 2.500 -1.121 H20 JKZ 21 JKZ H20A H20A H 0 0 N N N 29.366 16.466 17.584 -0.391 2.513 0.599 H20A JKZ 22 # 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 JKZ F1 C2 SING N N 1 JKZ C2 F3 SING N N 2 JKZ C2 F4 SING N N 3 JKZ C2 C5 SING N N 4 JKZ C5 C6 SING N N 5 JKZ C5 C10 DOUB N N 6 JKZ C6 C7 DOUB N N 7 JKZ C6 C20 SING N N 8 JKZ C7 N8 SING N N 9 JKZ C7 C14 SING N N 10 JKZ N8 C9 SING N N 11 JKZ C9 C10 SING N N 12 JKZ C9 O12 DOUB N N 13 JKZ C14 C17 SING N N 14 JKZ C17 C20 SING N N 15 JKZ N8 HN8 SING N N 16 JKZ C10 H10 SING N N 17 JKZ C14 H14 SING N N 18 JKZ C14 H14A SING N N 19 JKZ C17 H17 SING N N 20 JKZ C17 H17A SING N N 21 JKZ C20 H20 SING N N 22 JKZ C20 H20A SING N N 23 # 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 JKZ SMILES ACDLabs 12.01 "FC(F)(F)C=1C2=C(NC(=O)C=1)CCC2" JKZ SMILES_CANONICAL CACTVS 3.370 "FC(F)(F)C1=CC(=O)NC2=C1CCC2" JKZ SMILES CACTVS 3.370 "FC(F)(F)C1=CC(=O)NC2=C1CCC2" JKZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C1CC2=C(C1)NC(=O)C=C2C(F)(F)F" JKZ SMILES "OpenEye OEToolkits" 1.7.0 "C1CC2=C(C1)NC(=O)C=C2C(F)(F)F" JKZ InChI InChI 1.03 "InChI=1S/C9H8F3NO/c10-9(11,12)6-4-8(14)13-7-3-1-2-5(6)7/h4H,1-3H2,(H,13,14)" JKZ InChIKey InChI 1.03 GSJGKNLMGQIWJH-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 JKZ "SYSTEMATIC NAME" ACDLabs 12.01 "4-(trifluoromethyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one" JKZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-(trifluoromethyl)-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-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 JKZ "Create component" 2010-06-25 RCSB JKZ "Modify descriptor" 2011-06-04 RCSB #