data_JZV
# 
_chem_comp.id                                    JZV 
_chem_comp.name                                  "methyl (2E)-(methoxyimino)(2-{[({(1Z)-1-[3-(trifluoromethyl)phenyl]ethylidene}amino)oxy]methyl}phenyl)ethanoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H19 F3 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-01-08 
_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                        408.371 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JZV 
_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        3L70 
_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 
JZV CAA  CAA  C 0 1 Y N N 5.825  135.212 79.979 -1.484 -2.995 -1.085 CAA  JZV 1  
JZV CAB  CAB  C 0 1 Y N N 6.574  136.024 79.132 -2.835 -3.226 -1.273 CAB  JZV 2  
JZV CAC  CAC  C 0 1 Y N N 7.956  135.883 79.088 -3.753 -2.239 -0.979 CAC  JZV 3  
JZV NAD  NAD  N 0 1 N N N 10.736 135.366 80.774 -5.151 -0.112 0.793  NAD  JZV 4  
JZV OAE  OAE  O 0 1 N N N 10.156 136.032 81.807 -5.176 -1.333 1.510  OAE  JZV 5  
JZV CAF  CAF  C 0 1 N N N 11.170 136.557 82.667 -6.161 -1.379 2.545  CAF  JZV 6  
JZV CAG  CAG  C 0 1 Y N N 6.457  134.268 80.780 -1.045 -1.775 -0.603 CAG  JZV 7  
JZV CAH  CAH  C 0 1 Y N N 7.840  134.131 80.742 -1.954 -0.781 -0.305 CAH  JZV 8  
JZV CAI  CAI  C 0 1 Y N N 8.588  134.938 79.889 -3.317 -1.007 -0.492 CAI  JZV 9  
JZV CAJ  CAJ  C 0 1 N N N 9.970  134.809 79.841 -4.299 0.057  -0.175 CAJ  JZV 10 
JZV CAK  CAK  C 0 1 N N N 10.614 134.063 78.673 -4.309 1.312  -0.961 CAK  JZV 11 
JZV OAL  OAL  O 0 1 N N N 11.935 133.740 78.736 -5.128 2.321  -0.606 OAL  JZV 12 
JZV CAM  CAM  C 0 1 N N N 12.357 133.034 77.566 -5.085 3.522  -1.422 CAM  JZV 13 
JZV OAN  OAN  O 0 1 N N N 9.940  133.795 77.680 -3.580 1.431  -1.924 OAN  JZV 14 
JZV FAO  FAO  F 0 1 N N N 10.983 129.385 85.385 7.041  0.014  0.505  FAO  JZV 15 
JZV CAP  CAP  C 0 1 N N N 8.412  133.132 81.749 -1.475 0.547  0.221  CAP  JZV 16 
JZV OAQ  OAQ  O 0 1 N N N 8.548  131.741 81.448 -0.064 0.491  0.443  OAQ  JZV 17 
JZV NAR  NAR  N 0 1 N N N 7.388  131.033 81.476 0.488  1.692  0.952  NAR  JZV 18 
JZV CAS  CAS  C 0 1 N N N 7.127  129.805 81.909 1.768  1.804  1.099  CAS  JZV 19 
JZV CAT  CAT  C 0 1 Y N N 7.907  128.805 82.487 2.643  0.638  0.864  CAT  JZV 20 
JZV CAU  CAU  C 0 1 Y N N 9.096  129.117 83.134 3.910  0.815  0.305  CAU  JZV 21 
JZV CAV  CAV  C 0 1 Y N N 9.839  128.117 83.758 4.722  -0.279 0.087  CAV  JZV 22 
JZV CAW  CAW  C 0 1 N N N 11.166 128.457 84.449 6.090  -0.090 -0.517 CAW  JZV 23 
JZV FAX  FAX  F 0 1 N N N 11.697 127.381 85.025 6.103  1.078  -1.287 FAX  JZV 24 
JZV CAY  CAY  C 0 1 N N N 5.640  129.518 81.696 2.366  3.124  1.512  CAY  JZV 25 
JZV CAZ  CAZ  C 0 1 Y N N 7.459  127.489 82.460 2.209  -0.644 1.204  CAZ  JZV 26 
JZV CBA  CBA  C 0 1 Y N N 8.193  126.484 83.080 3.032  -1.729 0.981  CBA  JZV 27 
JZV CBB  CBB  C 0 1 Y N N 9.381  126.804 83.728 4.285  -1.547 0.422  CBB  JZV 28 
JZV FBC  FBC  F 0 1 N N N 12.019 128.919 83.539 6.397  -1.187 -1.329 FBC  JZV 29 
JZV HAA  HAA  H 0 1 N N N 4.751  135.316 80.014 -0.769 -3.772 -1.313 HAA  JZV 30 
JZV HAB  HAB  H 0 1 N N N 6.084  136.760 78.512 -3.171 -4.181 -1.649 HAB  JZV 31 
JZV HAC  HAC  H 0 1 N N N 8.541  136.509 78.430 -4.808 -2.421 -1.126 HAC  JZV 32 
JZV HAF  HAF  H 0 1 N N N 10.700 137.096 83.503 -5.967 -0.586 3.267  HAF  JZV 33 
JZV HAFA HAFA H 0 0 N N N 11.780 135.731 83.061 -7.151 -1.241 2.111  HAFA JZV 34 
JZV HAFB HAFB H 0 0 N N N 11.810 137.248 82.099 -6.115 -2.346 3.046  HAFB JZV 35 
JZV HAG  HAG  H 0 1 N N N 5.872  133.639 81.434 0.011  -1.600 -0.459 HAG  JZV 36 
JZV HAM  HAM  H 0 1 N N N 13.426 132.789 77.650 -5.790 4.253  -1.028 HAM  JZV 37 
JZV HAMA HAMA H 0 0 N N N 11.775 132.106 77.468 -4.078 3.939  -1.401 HAMA JZV 38 
JZV HAMB HAMB H 0 0 N N N 12.194 133.664 76.679 -5.353 3.273  -2.449 HAMB JZV 39 
JZV HAP  HAP  H 0 1 N N N 9.431  133.486 81.966 -1.697 1.328  -0.506 HAP  JZV 40 
JZV HAPA HAPA H 0 0 N N N 7.743  133.179 82.621 -1.981 0.770  1.161  HAPA JZV 41 
JZV HAU  HAU  H 0 1 N N N 9.446  130.139 83.153 4.253  1.805  0.043  HAU  JZV 42 
JZV HAY  HAY  H 0 1 N N N 5.408  128.503 82.050 2.420  3.175  2.599  HAY  JZV 43 
JZV HAYA HAYA H 0 0 N N N 5.041  130.249 82.259 3.368  3.216  1.094  HAYA JZV 44 
JZV HAYB HAYB H 0 0 N N N 5.401  129.596 80.625 1.742  3.937  1.141  HAYB JZV 45 
JZV HAZ  HAZ  H 0 1 N N N 6.536  127.246 81.955 1.232  -0.787 1.642  HAZ  JZV 46 
JZV HBA  HBA  H 0 1 N N N 7.843  125.462 83.058 2.698  -2.722 1.244  HBA  JZV 47 
JZV HBB  HBB  H 0 1 N N N 9.953  126.026 84.212 4.925  -2.400 0.249  HBB  JZV 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 
JZV CAA CAB  DOUB Y N 1  
JZV CAA CAG  SING Y N 2  
JZV CAB CAC  SING Y N 3  
JZV CAC CAI  DOUB Y N 4  
JZV NAD OAE  SING N N 5  
JZV NAD CAJ  DOUB N N 6  
JZV OAE CAF  SING N N 7  
JZV CAG CAH  DOUB Y N 8  
JZV CAH CAI  SING Y E 9  
JZV CAH CAP  SING N N 10 
JZV CAI CAJ  SING N N 11 
JZV CAJ CAK  SING N N 12 
JZV CAK OAL  SING N N 13 
JZV CAK OAN  DOUB N N 14 
JZV OAL CAM  SING N N 15 
JZV FAO CAW  SING N N 16 
JZV CAP OAQ  SING N N 17 
JZV OAQ NAR  SING N N 18 
JZV NAR CAS  DOUB N N 19 
JZV CAS CAT  SING N N 20 
JZV CAS CAY  SING N N 21 
JZV CAT CAU  DOUB Y N 22 
JZV CAT CAZ  SING Y N 23 
JZV CAU CAV  SING Y N 24 
JZV CAV CAW  SING N N 25 
JZV CAV CBB  DOUB Y N 26 
JZV CAW FAX  SING N N 27 
JZV CAW FBC  SING N N 28 
JZV CAZ CBA  DOUB Y N 29 
JZV CBA CBB  SING Y N 30 
JZV CAA HAA  SING N Z 31 
JZV CAB HAB  SING N N 32 
JZV CAC HAC  SING N N 33 
JZV CAF HAF  SING N N 34 
JZV CAF HAFA SING N N 35 
JZV CAF HAFB SING N N 36 
JZV CAG HAG  SING N N 37 
JZV CAM HAM  SING N N 38 
JZV CAM HAMA SING N N 39 
JZV CAM HAMB SING N N 40 
JZV CAP HAP  SING N N 41 
JZV CAP HAPA SING N N 42 
JZV CAU HAU  SING N N 43 
JZV CAY HAY  SING N N 44 
JZV CAY HAYA SING N N 45 
JZV CAY HAYB SING N N 46 
JZV CAZ HAZ  SING N N 47 
JZV CBA HBA  SING N N 48 
JZV CBB HBB  SING N N 49 
# 
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 
JZV SMILES_CANONICAL CACTVS               3.352 "CO\N=C(C(=O)OC)/c1ccccc1CO\N=C(C)/c2cccc(c2)C(F)(F)F"                                                                                        
JZV SMILES           CACTVS               3.352 "CON=C(C(=O)OC)c1ccccc1CON=C(C)c2cccc(c2)C(F)(F)F"                                                                                            
JZV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C/C(=N/OCc1ccccc1/C(=N\OC)/C(=O)OC)/c2cccc(c2)C(F)(F)F"                                                                                      
JZV SMILES           "OpenEye OEToolkits" 1.7.0 "CC(=NOCc1ccccc1C(=NOC)C(=O)OC)c2cccc(c2)C(F)(F)F"                                                                                            
JZV InChI            InChI                1.03  "InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13-,25-18+" 
JZV InChIKey         InChI                1.03  ONCZDRURRATYFI-KEEMFBDKSA-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 
JZV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "methyl (2E)-2-methoxyimino-2-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]ethanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JZV "Create component"     2010-01-08 RCSB 
JZV "Modify aromatic_flag" 2011-06-04 RCSB 
JZV "Modify descriptor"    2011-06-04 RCSB 
# 
