data_ZVU
# 
_chem_comp.id                                    ZVU 
_chem_comp.name                                  "N-[1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H18 F4 N4 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-03-22 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        438.442 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZVU 
_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        4BFU 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
ZVU FAE  FAE  F 0 1 N N N -67.832 -13.722 21.042 -7.541 -0.398 1.291  FAE  ZVU 1  
ZVU CBD  CBD  C 0 1 N N N -67.328 -14.738 21.732 -6.227 -0.523 0.828  CBD  ZVU 2  
ZVU FAF  FAF  F 0 1 N N N -67.388 -15.856 21.033 -5.399 -0.937 1.877  FAF  ZVU 3  
ZVU FAG  FAG  F 0 1 N N N -67.948 -14.945 22.878 -6.184 -1.470 -0.201 FAG  ZVU 4  
ZVU CAY  CAY  C 0 1 Y N N -65.915 -14.396 22.054 -5.750 0.808  0.306  CAY  ZVU 5  
ZVU CAK  CAK  C 0 1 Y N N -64.935 -15.369 21.870 -6.587 1.905  0.341  CAK  ZVU 6  
ZVU CAI  CAI  C 0 1 Y N N -63.607 -15.080 22.171 -6.150 3.127  -0.138 CAI  ZVU 7  
ZVU CAH  CAH  C 0 1 Y N N -63.270 -13.816 22.656 -4.873 3.259  -0.654 CAH  ZVU 8  
ZVU CAJ  CAJ  C 0 1 Y N N -64.253 -12.842 22.840 -4.026 2.170  -0.694 CAJ  ZVU 9  
ZVU CAX  CAX  C 0 1 Y N N -65.583 -13.132 22.541 -4.458 0.936  -0.207 CAX  ZVU 10 
ZVU CAU  CAU  C 0 1 N N N -66.580 -12.035 22.771 -3.554 -0.234 -0.242 CAU  ZVU 11 
ZVU OAC  OAC  O 0 1 N N N -67.209 -12.102 23.817 -3.935 -1.309 0.178  OAC  ZVU 12 
ZVU NAS  NAS  N 0 1 N N N -66.676 -11.068 21.834 -2.308 -0.107 -0.739 NAS  ZVU 13 
ZVU CBB  CBB  C 0 1 N N S -67.533 -9.885  21.865 -1.412 -1.266 -0.773 CBB  ZVU 14 
ZVU CAA  CAA  C 0 1 N N N -66.774 -8.633  21.402 -1.677 -2.079 -2.042 CAA  ZVU 15 
ZVU CBA  CBA  C 0 1 Y N N -68.719 -10.081 21.006 0.020  -0.795 -0.768 CBA  ZVU 16 
ZVU NBC  NBC  N 0 1 Y N N -69.964 -10.218 21.462 1.037  -1.301 -0.007 NBC  ZVU 17 
ZVU CAB  CAB  C 0 1 N N N -70.377 -10.185 22.891 0.957  -2.399 0.959  CAB  ZVU 18 
ZVU NAR  NAR  N 0 1 Y N N -68.737 -10.150 19.650 0.518  0.167  -1.493 NAR  ZVU 19 
ZVU NAQ  NAQ  N 0 1 Y N N -70.061 -10.345 19.217 1.770  0.306  -1.240 NAQ  ZVU 20 
ZVU CAZ  CAZ  C 0 1 Y N N -70.720 -10.371 20.370 2.142  -0.569 -0.335 CAZ  ZVU 21 
ZVU SAT  SAT  S 0 1 N N N -72.447 -10.591 20.395 3.763  -0.766 0.329  SAT  ZVU 22 
ZVU CAP  CAP  C 0 1 N N N -72.720 -12.179 21.148 4.635  0.534  -0.580 CAP  ZVU 23 
ZVU CAW  CAW  C 0 1 Y N N -72.288 -13.195 20.125 6.083  0.553  -0.164 CAW  ZVU 24 
ZVU CAN  CAN  C 0 1 Y N N -71.118 -13.927 20.324 7.007  -0.220 -0.841 CAN  ZVU 25 
ZVU CAO  CAO  C 0 1 Y N N -73.046 -13.358 18.972 6.487  1.349  0.892  CAO  ZVU 26 
ZVU CAM  CAM  C 0 1 Y N N -72.626 -14.269 18.015 7.815  1.369  1.274  CAM  ZVU 27 
ZVU CAV  CAV  C 0 1 Y N N -71.457 -15.007 18.225 8.741  0.591  0.600  CAV  ZVU 28 
ZVU FAD  FAD  F 0 1 N N N -71.073 -15.890 17.303 10.039 0.609  0.973  FAD  ZVU 29 
ZVU CAL  CAL  C 0 1 Y N N -70.697 -14.845 19.370 8.335  -0.202 -0.460 CAL  ZVU 30 
ZVU HAK  HAK  H 0 1 N N N -65.205 -16.345 21.495 -7.585 1.808  0.742  HAK  ZVU 31 
ZVU HAI  HAI  H 0 1 N N N -62.842 -15.830 22.030 -6.809 3.982  -0.109 HAI  ZVU 32 
ZVU HAH  HAH  H 0 1 N N N -62.241 -13.589 22.891 -4.538 4.216  -1.025 HAH  ZVU 33 
ZVU HAJ  HAJ  H 0 1 N N N -63.983 -11.865 23.213 -3.030 2.275  -1.097 HAJ  ZVU 34 
ZVU HAS  HAS  H 0 1 N N N -66.095 -11.173 21.027 -2.004 0.751  -1.074 HAS  ZVU 35 
ZVU HBB  HBB  H 0 1 N N N -67.870 -9.715  22.898 -1.592 -1.890 0.102  HBB  ZVU 36 
ZVU HAA1 HAA1 H 0 0 N N N -67.446 -7.763  21.437 -1.497 -1.454 -2.917 HAA1 ZVU 37 
ZVU HAA2 HAA2 H 0 0 N N N -65.914 -8.459  22.066 -1.010 -2.941 -2.067 HAA2 ZVU 38 
ZVU HAA3 HAA3 H 0 0 N N N -66.418 -8.780  20.372 -2.712 -2.420 -2.045 HAA3 ZVU 39 
ZVU HAB1 HAB1 H 0 0 N N N -71.466 -10.325 22.962 1.161  -3.343 0.453  HAB1 ZVU 40 
ZVU HAB2 HAB2 H 0 0 N N N -69.867 -10.992 23.439 1.693  -2.243 1.748  HAB2 ZVU 41 
ZVU HAB3 HAB3 H 0 0 N N N -70.103 -9.214  23.329 -0.042 -2.428 1.394  HAB3 ZVU 42 
ZVU HAP1 HAP1 H 0 0 N N N -72.119 -12.278 22.064 4.567  0.336  -1.650 HAP1 ZVU 43 
ZVU HAP2 HAP2 H 0 0 N N N -73.785 -12.310 21.392 4.180  1.499  -0.360 HAP2 ZVU 44 
ZVU HAN  HAN  H 0 1 N N N -70.537 -13.780 21.223 6.691  -0.838 -1.668 HAN  ZVU 45 
ZVU HAO  HAO  H 0 1 N N N -73.949 -12.784 18.824 5.765  1.956  1.418  HAO  ZVU 46 
ZVU HAL  HAL  H 0 1 N N N -69.795 -15.420 19.519 9.057  -0.807 -0.989 HAL  ZVU 47 
ZVU HAM  HAM  H 0 1 N N N -73.200 -14.408 17.111 8.130  1.991  2.099  HAM  ZVU 48 
# 
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 
ZVU FAE CBD  SING N N 1  
ZVU CBD FAF  SING N N 2  
ZVU CBD FAG  SING N N 3  
ZVU CBD CAY  SING N N 4  
ZVU CAY CAK  SING Y N 5  
ZVU CAY CAX  DOUB Y N 6  
ZVU CAK CAI  DOUB Y N 7  
ZVU CAI CAH  SING Y N 8  
ZVU CAH CAJ  DOUB Y N 9  
ZVU CAJ CAX  SING Y N 10 
ZVU CAX CAU  SING N N 11 
ZVU CAU OAC  DOUB N N 12 
ZVU CAU NAS  SING N N 13 
ZVU NAS CBB  SING N N 14 
ZVU CBB CAA  SING N N 15 
ZVU CBB CBA  SING N N 16 
ZVU CBA NBC  SING Y N 17 
ZVU CBA NAR  DOUB Y N 18 
ZVU NBC CAB  SING N N 19 
ZVU NBC CAZ  SING Y N 20 
ZVU NAR NAQ  SING Y N 21 
ZVU NAQ CAZ  DOUB Y N 22 
ZVU CAZ SAT  SING N N 23 
ZVU SAT CAP  SING N N 24 
ZVU CAP CAW  SING N N 25 
ZVU CAW CAN  SING Y N 26 
ZVU CAW CAO  DOUB Y N 27 
ZVU CAN CAL  DOUB Y N 28 
ZVU CAO CAM  SING Y N 29 
ZVU CAM CAV  DOUB Y N 30 
ZVU CAV FAD  SING N N 31 
ZVU CAV CAL  SING Y N 32 
ZVU CAK HAK  SING N N 33 
ZVU CAI HAI  SING N N 34 
ZVU CAH HAH  SING N N 35 
ZVU CAJ HAJ  SING N N 36 
ZVU NAS HAS  SING N N 37 
ZVU CBB HBB  SING N N 38 
ZVU CAA HAA1 SING N N 39 
ZVU CAA HAA2 SING N N 40 
ZVU CAA HAA3 SING N N 41 
ZVU CAB HAB1 SING N N 42 
ZVU CAB HAB2 SING N N 43 
ZVU CAB HAB3 SING N N 44 
ZVU CAP HAP1 SING N N 45 
ZVU CAP HAP2 SING N N 46 
ZVU CAN HAN  SING N N 47 
ZVU CAO HAO  SING N N 48 
ZVU CAL HAL  SING N N 49 
ZVU CAM HAM  SING N N 50 
# 
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 
ZVU SMILES           ACDLabs              12.01 "FC(F)(F)c1ccccc1C(=O)NC(c3nnc(SCc2ccc(F)cc2)n3C)C"                                                                                                          
ZVU InChI            InChI                1.03  "InChI=1S/C20H18F4N4OS/c1-12(25-18(29)15-5-3-4-6-16(15)20(22,23)24)17-26-27-19(28(17)2)30-11-13-7-9-14(21)10-8-13/h3-10,12H,11H2,1-2H3,(H,25,29)/t12-/m0/s1" 
ZVU InChIKey         InChI                1.03  WAMHSAKMZVUOGV-LBPRGKRZSA-N                                                                                                                                  
ZVU SMILES_CANONICAL CACTVS               3.385 "C[C@H](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCc3ccc(F)cc3)n2C"                                                                                                      
ZVU SMILES           CACTVS               3.385 "C[CH](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCc3ccc(F)cc3)n2C"                                                                                                       
ZVU SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](c1nnc(n1C)SCc2ccc(cc2)F)NC(=O)c3ccccc3C(F)(F)F"                                                                                                     
ZVU SMILES           "OpenEye OEToolkits" 1.9.2 "CC(c1nnc(n1C)SCc2ccc(cc2)F)NC(=O)c3ccccc3C(F)(F)F"                                                                                                          
# 
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 
ZVU "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(1S)-1-{5-[(4-fluorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl]-2-(trifluoromethyl)benzamide"    
ZVU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(trifluoromethyl)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ZVU "Create component"  2013-03-22 EBI  
ZVU "Initial release"   2013-05-15 RCSB 
ZVU "Modify descriptor" 2014-09-05 RCSB 
# 
