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 
# 
