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 #