data_9GU # _chem_comp.id 9GU _chem_comp.name "(1H-1,2,3-triazol-1-yl){4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 F3 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-20 _chem_comp.pdbx_modified_date 2018-11-16 _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 325.289 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9GU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5ZHT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 9GU CAG C1 C 0 1 N N N 13.647 -20.244 211.801 -0.541 1.752 0.140 CAG 9GU 1 9GU CAH C2 C 0 1 N N N 15.101 -20.309 211.257 -1.955 2.077 0.631 CAH 9GU 2 9GU NAL N1 N 0 1 N N N 16.010 -19.631 212.165 -2.788 0.874 0.485 NAL 9GU 3 9GU CAM C3 C 0 1 N N N 16.844 -18.618 211.759 -3.977 0.928 -0.147 CAM 9GU 4 9GU OAN O1 O 0 1 N N N 16.955 -18.187 210.606 -4.386 1.985 -0.583 OAN 9GU 5 9GU CAI C4 C 0 1 N N N 15.951 -20.057 213.542 -2.289 -0.390 1.047 CAI 9GU 6 9GU CAJ C5 C 0 1 N N N 14.520 -19.975 214.054 -0.861 -0.618 0.540 CAJ 9GU 7 9GU NAK N2 N 0 1 N N N 13.625 -20.767 213.183 -0.042 0.563 0.844 NAK 9GU 8 9GU CAF C6 C 0 1 Y N N 12.384 -21.033 213.824 1.302 0.331 0.545 CAF 9GU 9 9GU CAA C7 C 0 1 Y N N 12.250 -21.599 215.080 1.965 -0.750 1.112 CAA 9GU 10 9GU CAB C8 C 0 1 Y N N 11.021 -21.818 215.652 3.294 -0.977 0.814 CAB 9GU 11 9GU CAC C9 C 0 1 Y N N 9.877 -21.469 214.981 3.965 -0.130 -0.048 CAC 9GU 12 9GU CAO C10 C 0 1 N N N 8.561 -21.713 215.627 5.416 -0.380 -0.372 CAO 9GU 13 9GU FAQ F1 F 0 1 N N N 8.339 -22.978 215.988 5.506 -1.212 -1.493 FAQ 9GU 14 9GU FAR F2 F 0 1 N N N 7.489 -21.357 214.875 6.050 0.836 -0.642 FAR 9GU 15 9GU FAP F3 F 0 1 N N N 8.407 -21.000 216.768 6.036 -0.999 0.719 FAP 9GU 16 9GU CAD C11 C 0 1 Y N N 9.962 -20.898 213.715 3.309 0.948 -0.614 CAD 9GU 17 9GU CAE C12 C 0 1 Y N N 11.211 -20.679 213.142 1.978 1.178 -0.325 CAE 9GU 18 9GU H1 H1 H 0 1 N N N 13.298 -19.201 211.796 -0.563 1.557 -0.932 H1 9GU 19 9GU H2 H2 H 0 1 N N N 12.988 -20.854 211.166 0.118 2.597 0.342 H2 9GU 20 9GU H3 H3 H 0 1 N N N 15.405 -21.362 211.158 -1.920 2.374 1.679 H3 9GU 21 9GU H4 H4 H 0 1 N N N 15.142 -19.822 210.272 -2.374 2.886 0.032 H4 9GU 22 9GU H6 H6 H 0 1 N N N 16.305 -21.096 213.617 -2.286 -0.331 2.135 H6 9GU 23 9GU H7 H7 H 0 1 N N N 16.594 -19.405 214.152 -2.928 -1.212 0.724 H7 9GU 24 9GU H8 H8 H 0 1 N N N 14.193 -18.925 214.054 -0.435 -1.492 1.032 H8 9GU 25 9GU H9 H9 H 0 1 N N N 14.476 -20.373 215.079 -0.879 -0.781 -0.538 H9 9GU 26 9GU H10 H10 H 0 1 N N N 13.139 -21.877 215.627 1.441 -1.413 1.785 H10 9GU 27 9GU H11 H11 H 0 1 N N N 10.955 -22.266 216.632 3.810 -1.817 1.254 H11 9GU 28 9GU H12 H12 H 0 1 N N N 9.064 -20.626 213.180 3.836 1.608 -1.287 H12 9GU 29 9GU H13 H13 H 0 1 N N N 11.278 -20.232 212.161 1.466 2.019 -0.767 H13 9GU 30 9GU N1 N3 N 0 1 Y N N ? ? ? -4.714 -0.192 -0.295 N1 9GU 31 9GU N2 N4 N 0 1 Y N N ? ? ? -4.450 -1.452 0.262 N2 9GU 32 9GU N3 N5 N 0 1 Y N N ? ? ? -5.384 -2.256 -0.112 N3 9GU 33 9GU C3 C13 C 0 1 Y N N ? ? ? -6.258 -1.609 -0.887 C3 9GU 34 9GU C4 C14 C 0 1 Y N N ? ? ? -5.869 -0.325 -1.012 C4 9GU 35 9GU H5 H5 H 0 1 N N N ? ? ? -7.138 -2.044 -1.338 H5 9GU 36 9GU H14 H14 H 0 1 N N N ? ? ? -6.370 0.449 -1.576 H14 9GU 37 # 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 9GU OAN CAM DOUB N N 1 9GU CAH CAG SING N N 2 9GU CAH NAL SING N N 3 9GU CAM NAL SING N N 4 9GU CAG NAK SING N N 5 9GU NAL CAI SING N N 6 9GU CAE CAD DOUB Y N 7 9GU CAE CAF SING Y N 8 9GU NAK CAF SING N N 9 9GU NAK CAJ SING N N 10 9GU CAI CAJ SING N N 11 9GU CAD CAC SING Y N 12 9GU CAF CAA DOUB Y N 13 9GU FAR CAO SING N N 14 9GU CAC CAO SING N N 15 9GU CAC CAB DOUB Y N 16 9GU CAA CAB SING Y N 17 9GU CAO FAQ SING N N 18 9GU CAO FAP SING N N 19 9GU CAG H1 SING N N 20 9GU CAG H2 SING N N 21 9GU CAH H3 SING N N 22 9GU CAH H4 SING N N 23 9GU CAI H6 SING N N 24 9GU CAI H7 SING N N 25 9GU CAJ H8 SING N N 26 9GU CAJ H9 SING N N 27 9GU CAA H10 SING N N 28 9GU CAB H11 SING N N 29 9GU CAD H12 SING N N 30 9GU CAE H13 SING N N 31 9GU CAM N1 SING N N 32 9GU N1 N2 SING Y N 33 9GU N2 N3 DOUB Y N 34 9GU N3 C3 SING Y N 35 9GU C3 C4 DOUB Y N 36 9GU C4 N1 SING Y N 37 9GU C3 H5 SING N N 38 9GU C4 H14 SING N N 39 # 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 9GU SMILES ACDLabs 12.01 "C1N(CCN(C1)C(n2nncc2)=O)c3ccc(C(F)(F)F)cc3" 9GU InChI InChI 1.03 "InChI=1S/C14H14F3N5O/c15-14(16,17)11-1-3-12(4-2-11)20-7-9-21(10-8-20)13(23)22-6-5-18-19-22/h1-6H,7-10H2" 9GU InChIKey InChI 1.03 HHQYTTYRIFYYCO-UHFFFAOYSA-N 9GU SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)n3ccnn3" 9GU SMILES CACTVS 3.385 "FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)n3ccnn3" 9GU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(F)(F)F)N2CCN(CC2)C(=O)n3ccnn3" 9GU SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1C(F)(F)F)N2CCN(CC2)C(=O)n3ccnn3" # 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 9GU "SYSTEMATIC NAME" ACDLabs 12.01 "(1H-1,2,3-triazol-1-yl){4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}methanone" 9GU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1,2,3-triazol-1-yl-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9GU "Create component" 2018-04-20 PDBJ 9GU "Initial release" 2018-11-21 RCSB #