data_ZVX
# 
_chem_comp.id                                    ZVX 
_chem_comp.name                                  "2,6-difluoro-N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H19 F3 N4 O2 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                        436.451 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ZVX 
_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        4BFX 
_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 
ZVX F9   F9   F 0 1 N N N -71.123 -16.017 16.131 -10.694 1.035  -0.332 F9   ZVX 1  
ZVX C6   C6   C 0 1 Y N N -71.238 -15.254 17.229 -9.367  0.945  -0.093 C6   ZVX 2  
ZVX C7   C7   C 0 1 Y N N -70.283 -15.373 18.242 -8.781  1.752  0.866  C7   ZVX 3  
ZVX C8   C8   C 0 1 Y N N -70.392 -14.582 19.382 -7.424  1.661  1.111  C8   ZVX 4  
ZVX C5   C5   C 0 1 Y N N -72.306 -14.359 17.338 -8.597  0.040  -0.804 C5   ZVX 5  
ZVX C4   C4   C 0 1 Y N N -72.409 -13.570 18.478 -7.240  -0.054 -0.561 C4   ZVX 6  
ZVX C3   C3   C 0 1 Y N N -71.454 -13.680 19.502 -6.650  0.760  0.396  C3   ZVX 7  
ZVX O2   O2   O 0 1 N N N -71.513 -12.918 20.650 -5.315  0.669  0.636  O2   ZVX 8  
ZVX C1   C1   C 0 1 N N N -72.556 -11.995 20.972 -4.580  -0.281 -0.138 C1   ZVX 9  
ZVX C10  C10  C 0 1 N N N -72.868 -11.076 19.798 -3.105  -0.239 0.270  C10  ZVX 10 
ZVX S11  S11  S 0 1 N N N -72.171 -9.484  20.056 -2.174  -1.443 -0.711 S11  ZVX 11 
ZVX C12  C12  C 0 1 Y N N -70.452 -9.669  19.852 -0.559  -1.188 -0.054 C12  ZVX 12 
ZVX N13  N13  N 0 1 Y N N -69.928 -10.363 18.859 -0.225  -0.336 0.887  N13  ZVX 13 
ZVX N14  N14  N 0 1 Y N N -68.645 -10.265 19.070 1.037   -0.416 1.120  N14  ZVX 14 
ZVX N16  N16  N 0 1 Y N N -69.573 -9.147  20.684 0.580   -1.844 -0.423 N16  ZVX 15 
ZVX C17  C17  C 0 1 N N N -69.858 -8.323  21.884 0.708   -2.892 -1.438 C17  ZVX 16 
ZVX C15  C15  C 0 1 Y N N -68.401 -9.539  20.176 1.578   -1.316 0.349  C15  ZVX 17 
ZVX C18  C18  C 0 1 N N S -67.043 -9.237  20.702 3.033   -1.706 0.317  C18  ZVX 18 
ZVX C19  C19  C 0 1 N N N -66.300 -8.189  19.946 3.359   -2.563 1.541  C19  ZVX 19 
ZVX N20  N20  N 0 1 N N N -66.310 -10.132 21.369 3.863   -0.498 0.331  N20  ZVX 20 
ZVX C21  C21  C 0 1 N N N -66.709 -11.361 21.704 5.108   -0.530 -0.183 C21  ZVX 21 
ZVX O28  O28  O 0 1 N N N -67.853 -11.557 22.044 5.543   -1.561 -0.659 O28  ZVX 22 
ZVX C22  C22  C 0 1 Y N N -65.769 -12.544 21.733 5.944   0.686  -0.168 C22  ZVX 23 
ZVX C27  C27  C 0 1 Y N N -66.076 -13.708 21.032 5.903   1.580  -1.243 C27  ZVX 24 
ZVX F30  F30  F 0 1 N N N -67.206 -13.778 20.307 5.098   1.334  -2.300 F30  ZVX 25 
ZVX C23  C23  C 0 1 Y N N -64.599 -12.513 22.481 6.777   0.954  0.923  C23  ZVX 26 
ZVX F29  F29  F 0 1 N N N -64.288 -11.416 23.169 6.820   0.100  1.969  F29  ZVX 27 
ZVX C24  C24  C 0 1 Y N N -63.731 -13.605 22.523 7.556   2.096  0.929  C24  ZVX 28 
ZVX C25  C25  C 0 1 Y N N -64.037 -14.763 21.812 7.513   2.972  -0.140 C25  ZVX 29 
ZVX C26  C26  C 0 1 Y N N -65.213 -14.812 21.064 6.689   2.717  -1.221 C26  ZVX 30 
ZVX H7   H7   H 0 1 N N N -69.467 -16.073 18.141 -9.384  2.454  1.423  H7   ZVX 31 
ZVX H5   H5   H 0 1 N N N -73.040 -14.282 16.549 -9.056  -0.592 -1.549 H5   ZVX 32 
ZVX H8   H8   H 0 1 N N N -69.659 -14.664 20.171 -6.967  2.292  1.859  H8   ZVX 33 
ZVX H4   H4   H 0 1 N N N -73.226 -12.870 18.577 -6.639  -0.759 -1.115 H4   ZVX 34 
ZVX H11C H11C H 0 0 N N N -73.463 -12.558 21.236 -4.977  -1.280 0.040  H11C ZVX 35 
ZVX H12C H12C H 0 0 N N N -72.241 -11.384 21.831 -4.671  -0.036 -1.196 H12C ZVX 36 
ZVX H101 H101 H 0 0 N N N -72.448 -11.510 18.878 -2.708  0.760  0.092  H101 ZVX 37 
ZVX H102 H102 H 0 0 N N N -73.959 -10.980 19.694 -3.014  -0.484 1.328  H102 ZVX 38 
ZVX H171 H171 H 0 0 N N N -68.912 -8.039  22.368 0.918   -2.437 -2.406 H171 ZVX 39 
ZVX H172 H172 H 0 0 N N N -70.403 -7.416  21.585 1.523   -3.563 -1.167 H172 ZVX 40 
ZVX H173 H173 H 0 0 N N N -70.471 -8.903  22.590 -0.223  -3.457 -1.496 H173 ZVX 41 
ZVX H18  H18  H 0 1 N N N -67.351 -8.612  21.553 3.237   -2.275 -0.590 H18  ZVX 42 
ZVX H191 H191 H 0 0 N N N -65.313 -8.035  20.406 3.156   -1.993 2.448  H191 ZVX 43 
ZVX H192 H192 H 0 0 N N N -66.172 -8.512  18.902 2.742   -3.461 1.530  H192 ZVX 44 
ZVX H193 H193 H 0 0 N N N -66.867 -7.247  19.972 4.412   -2.845 1.518  H193 ZVX 45 
ZVX H20  H20  H 0 1 N N N -65.387 -9.859  21.640 3.516   0.324  0.711  H20  ZVX 46 
ZVX H26  H26  H 0 1 N N N -65.460 -15.704 20.507 6.659   3.409  -2.050 H26  ZVX 47 
ZVX H24  H24  H 0 1 N N N -62.823 -13.552 23.106 8.199   2.305  1.771  H24  ZVX 48 
ZVX H25  H25  H 0 1 N N N -63.371 -15.613 21.840 8.124   3.863  -0.129 H25  ZVX 49 
# 
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 
ZVX F9  C6   SING N N 1  
ZVX C6  C7   SING Y N 2  
ZVX C6  C5   DOUB Y N 3  
ZVX C7  C8   DOUB Y N 4  
ZVX C8  C3   SING Y N 5  
ZVX C5  C4   SING Y N 6  
ZVX C4  C3   DOUB Y N 7  
ZVX C3  O2   SING N N 8  
ZVX O2  C1   SING N N 9  
ZVX C1  C10  SING N N 10 
ZVX C10 S11  SING N N 11 
ZVX S11 C12  SING N N 12 
ZVX C12 N13  DOUB Y N 13 
ZVX C12 N16  SING Y N 14 
ZVX N13 N14  SING Y N 15 
ZVX N14 C15  DOUB Y N 16 
ZVX N16 C17  SING N N 17 
ZVX N16 C15  SING Y N 18 
ZVX C15 C18  SING N N 19 
ZVX C18 C19  SING N N 20 
ZVX C18 N20  SING N N 21 
ZVX N20 C21  SING N N 22 
ZVX C21 O28  DOUB N N 23 
ZVX C21 C22  SING N N 24 
ZVX C22 C27  SING Y N 25 
ZVX C22 C23  DOUB Y N 26 
ZVX C27 F30  SING N N 27 
ZVX C27 C26  DOUB Y N 28 
ZVX C23 F29  SING N N 29 
ZVX C23 C24  SING Y N 30 
ZVX C24 C25  DOUB Y N 31 
ZVX C25 C26  SING Y N 32 
ZVX C7  H7   SING N N 33 
ZVX C5  H5   SING N N 34 
ZVX C8  H8   SING N N 35 
ZVX C4  H4   SING N N 36 
ZVX C1  H11C SING N N 37 
ZVX C1  H12C SING N N 38 
ZVX C10 H101 SING N N 39 
ZVX C10 H102 SING N N 40 
ZVX C17 H171 SING N N 41 
ZVX C17 H172 SING N N 42 
ZVX C17 H173 SING N N 43 
ZVX C18 H18  SING N N 44 
ZVX C19 H191 SING N N 45 
ZVX C19 H192 SING N N 46 
ZVX C19 H193 SING N N 47 
ZVX N20 H20  SING N N 48 
ZVX C26 H26  SING N N 49 
ZVX C24 H24  SING N N 50 
ZVX C25 H25  SING N N 51 
# 
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 
ZVX SMILES           ACDLabs              12.01 "Fc1cccc(F)c1C(=O)NC(c3nnc(SCCOc2ccc(F)cc2)n3C)C"                                                                                                               
ZVX InChI            InChI                1.03  "InChI=1S/C20H19F3N4O2S/c1-12(24-19(28)17-15(22)4-3-5-16(17)23)18-25-26-20(27(18)2)30-11-10-29-14-8-6-13(21)7-9-14/h3-9,12H,10-11H2,1-2H3,(H,24,28)/t12-/m0/s1" 
ZVX InChIKey         InChI                1.03  OUIZIUPLGXONEI-LBPRGKRZSA-N                                                                                                                                     
ZVX SMILES_CANONICAL CACTVS               3.385 "C[C@H](NC(=O)c1c(F)cccc1F)c2nnc(SCCOc3ccc(F)cc3)n2C"                                                                                                           
ZVX SMILES           CACTVS               3.385 "C[CH](NC(=O)c1c(F)cccc1F)c2nnc(SCCOc3ccc(F)cc3)n2C"                                                                                                            
ZVX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3c(cccc3F)F"                                                                                                          
ZVX SMILES           "OpenEye OEToolkits" 1.9.2 "CC(c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3c(cccc3F)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 
ZVX "SYSTEMATIC NAME" ACDLabs              12.01 "2,6-difluoro-N-[(1S)-1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide"     
ZVX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2,6-bis(fluoranyl)-N-[(1S)-1-[5-[2-(4-fluoranylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]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 
ZVX "Create component"  2013-03-22 EBI  
ZVX "Initial release"   2013-05-15 RCSB 
ZVX "Modify descriptor" 2014-09-05 RCSB 
# 
