data_ZVT # _chem_comp.id ZVT _chem_comp.name "2-chloro-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 H20 Cl F 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 434.915 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZVT _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 4BFT _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 ZVT CL CL CL 0 0 N N N -67.934 -14.031 20.641 7.785 -0.639 -0.956 CL ZVT 1 ZVT CAX CAX C 0 1 Y N N -66.283 -13.592 21.209 7.098 0.898 -0.531 CAX ZVT 2 ZVT CAH CAH C 0 1 Y N N -65.308 -14.618 21.272 7.841 2.054 -0.679 CAH ZVT 3 ZVT CAF CAF C 0 1 Y N N -64.014 -14.332 21.724 7.294 3.278 -0.341 CAF ZVT 4 ZVT CAG CAG C 0 1 Y N N -63.694 -13.016 22.095 6.001 3.355 0.147 CAG ZVT 5 ZVT CAI CAI C 0 1 Y N N -64.653 -11.987 22.023 5.248 2.210 0.300 CAI ZVT 6 ZVT CAY CAY C 0 1 Y N N -65.965 -12.270 21.586 5.790 0.970 -0.045 CAY ZVT 7 ZVT CAU CAU C 0 1 N N N -66.938 -11.118 21.521 4.987 -0.260 0.110 CAU ZVT 8 ZVT OAC OAC O 0 1 N N N -67.923 -11.102 22.238 5.463 -1.338 -0.186 OAC ZVT 9 ZVT NAR NAR N 0 1 N N N -66.685 -10.110 20.678 3.726 -0.186 0.580 NAR ZVT 10 ZVT CBB CBB C 0 1 N N S -67.573 -8.959 20.623 2.929 -1.406 0.733 CBB ZVT 11 ZVT CAA CAA C 0 1 N N N -66.948 -7.823 19.821 3.239 -2.051 2.086 CAA ZVT 12 ZVT CBA CBA C 0 1 Y N N -68.913 -9.243 20.046 1.464 -1.061 0.665 CBA ZVT 13 ZVT NBC NBC N 0 1 Y N N -70.079 -8.956 20.632 0.505 -1.731 -0.044 NBC ZVT 14 ZVT CAB CAB C 0 1 N N N -70.245 -8.334 21.971 0.693 -2.917 -0.883 CAB ZVT 15 ZVT NAQ NAQ N 0 1 Y N N -69.160 -9.772 18.829 0.874 -0.073 1.276 NAQ ZVT 16 ZVT NAP NAP N 0 1 Y N N -70.545 -9.864 18.632 -0.381 -0.068 0.999 NAP ZVT 17 ZVT CAZ CAZ C 0 1 Y N N -71.025 -9.340 19.768 -0.663 -1.065 0.192 CAZ ZVT 18 ZVT SAT SAT S 0 1 N N N -72.762 -9.217 20.073 -2.250 -1.469 -0.459 SAT ZVT 19 ZVT CAO CAO C 0 1 N N N -72.740 -10.167 21.579 -3.242 -0.157 0.295 CAO ZVT 20 ZVT CAN CAN C 0 1 N N N -72.435 -11.646 21.321 -4.701 -0.308 -0.139 CAN ZVT 21 ZVT OAS OAS O 0 1 N N N -73.071 -12.028 20.094 -5.485 0.728 0.456 OAS ZVT 22 ZVT CAW CAW C 0 1 Y N N -72.585 -12.996 19.241 -6.814 0.738 0.170 CAW ZVT 23 ZVT CAL CAL C 0 1 Y N N -71.577 -13.907 19.614 -7.634 1.716 0.715 CAL ZVT 24 ZVT CAM CAM C 0 1 Y N N -73.126 -13.066 17.950 -7.351 -0.225 -0.671 CAM ZVT 25 ZVT CAK CAK C 0 1 Y N N -72.682 -14.041 17.051 -8.701 -0.213 -0.962 CAK ZVT 26 ZVT CAV CAV C 0 1 Y N N -71.665 -14.923 17.431 -9.519 0.760 -0.413 CAV ZVT 27 ZVT FAD FAD F 0 1 N N N -71.243 -15.844 16.541 -10.840 0.771 -0.698 FAD ZVT 28 ZVT CAJ CAJ C 0 1 Y N N -71.110 -14.873 18.716 -8.984 1.725 0.422 CAJ ZVT 29 ZVT HAH HAH H 0 1 N N N -65.563 -15.623 20.971 8.850 2.000 -1.059 HAH ZVT 30 ZVT HAF HAF H 0 1 N N N -63.271 -15.114 21.787 7.879 4.178 -0.458 HAF ZVT 31 ZVT HAG HAG H 0 1 N N N -62.696 -12.789 22.441 5.582 4.315 0.410 HAG ZVT 32 ZVT HAI HAI H 0 1 N N N -64.384 -10.979 22.303 4.240 2.273 0.681 HAI ZVT 33 ZVT HAR HAR H 0 1 N N N -65.882 -10.148 20.083 3.345 0.674 0.816 HAR ZVT 34 ZVT HBB HBB H 0 1 N N N -67.721 -8.591 21.649 3.175 -2.104 -0.067 HBB ZVT 35 ZVT HAA1 HAA1 H 0 0 N N N -67.639 -6.968 19.796 2.646 -2.959 2.200 HAA1 ZVT 36 ZVT HAA2 HAA2 H 0 0 N N N -66.003 -7.517 20.294 4.299 -2.301 2.135 HAA2 ZVT 37 ZVT HAA3 HAA3 H 0 0 N N N -66.750 -8.165 18.794 2.993 -1.353 2.886 HAA3 ZVT 38 ZVT HAB1 HAB1 H 0 0 N N N -71.316 -8.217 22.191 0.560 -3.815 -0.279 HAB1 ZVT 39 ZVT HAB2 HAB2 H 0 0 N N N -69.782 -8.977 22.734 -0.039 -2.911 -1.690 HAB2 ZVT 40 ZVT HAB3 HAB3 H 0 0 N N N -69.760 -7.347 21.979 1.698 -2.909 -1.304 HAB3 ZVT 41 ZVT HAO1 HAO1 H 0 0 N N N -71.968 -9.756 22.246 -3.177 -0.231 1.381 HAO1 ZVT 42 ZVT HAO2 HAO2 H 0 0 N N N -73.724 -10.087 22.064 -2.866 0.814 -0.026 HAO2 ZVT 43 ZVT HAN1 HAN1 H 0 0 N N N -71.348 -11.793 21.238 -4.767 -0.234 -1.225 HAN1 ZVT 44 ZVT HAN2 HAN2 H 0 0 N N N -72.826 -12.256 22.148 -5.078 -1.279 0.182 HAN2 ZVT 45 ZVT HAL HAL H 0 1 N N N -71.158 -13.859 20.608 -7.217 2.469 1.367 HAL ZVT 46 ZVT HAM HAM H 0 1 N N N -73.889 -12.364 17.648 -6.713 -0.984 -1.099 HAM ZVT 47 ZVT HAJ HAJ H 0 1 N N N -70.336 -15.567 19.008 -9.623 2.486 0.846 HAJ ZVT 48 ZVT HAK HAK H 0 1 N N N -73.122 -14.113 16.068 -9.119 -0.963 -1.617 HAK ZVT 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 ZVT CL CAX SING N N 1 ZVT CAX CAH SING Y N 2 ZVT CAX CAY DOUB Y N 3 ZVT CAH CAF DOUB Y N 4 ZVT CAF CAG SING Y N 5 ZVT CAG CAI DOUB Y N 6 ZVT CAI CAY SING Y N 7 ZVT CAY CAU SING N N 8 ZVT CAU OAC DOUB N N 9 ZVT CAU NAR SING N N 10 ZVT NAR CBB SING N N 11 ZVT CBB CAA SING N N 12 ZVT CBB CBA SING N N 13 ZVT CBA NBC SING Y N 14 ZVT CBA NAQ DOUB Y N 15 ZVT NBC CAB SING N N 16 ZVT NBC CAZ SING Y N 17 ZVT NAQ NAP SING Y N 18 ZVT NAP CAZ DOUB Y N 19 ZVT CAZ SAT SING N N 20 ZVT SAT CAO SING N N 21 ZVT CAO CAN SING N N 22 ZVT CAN OAS SING N N 23 ZVT OAS CAW SING N N 24 ZVT CAW CAL SING Y N 25 ZVT CAW CAM DOUB Y N 26 ZVT CAL CAJ DOUB Y N 27 ZVT CAM CAK SING Y N 28 ZVT CAK CAV DOUB Y N 29 ZVT CAV FAD SING N N 30 ZVT CAV CAJ SING Y N 31 ZVT CAH HAH SING N N 32 ZVT CAF HAF SING N N 33 ZVT CAG HAG SING N N 34 ZVT CAI HAI SING N N 35 ZVT NAR HAR SING N N 36 ZVT CBB HBB SING N N 37 ZVT CAA HAA1 SING N N 38 ZVT CAA HAA2 SING N N 39 ZVT CAA HAA3 SING N N 40 ZVT CAB HAB1 SING N N 41 ZVT CAB HAB2 SING N N 42 ZVT CAB HAB3 SING N N 43 ZVT CAO HAO1 SING N N 44 ZVT CAO HAO2 SING N N 45 ZVT CAN HAN1 SING N N 46 ZVT CAN HAN2 SING N N 47 ZVT CAL HAL SING N N 48 ZVT CAM HAM SING N N 49 ZVT CAJ HAJ SING N N 50 ZVT CAK HAK 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 ZVT SMILES ACDLabs 12.01 "Clc1ccccc1C(=O)NC(c3nnc(SCCOc2ccc(F)cc2)n3C)C" ZVT InChI InChI 1.03 "InChI=1S/C20H20ClFN4O2S/c1-13(23-19(27)16-5-3-4-6-17(16)21)18-24-25-20(26(18)2)29-12-11-28-15-9-7-14(22)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,23,27)/t13-/m0/s1" ZVT InChIKey InChI 1.03 AJRDSERGUKXARL-ZDUSSCGKSA-N ZVT SMILES_CANONICAL CACTVS 3.385 "C[C@H](NC(=O)c1ccccc1Cl)c2nnc(SCCOc3ccc(F)cc3)n2C" ZVT SMILES CACTVS 3.385 "C[CH](NC(=O)c1ccccc1Cl)c2nnc(SCCOc3ccc(F)cc3)n2C" ZVT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@@H](c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3ccccc3Cl" ZVT SMILES "OpenEye OEToolkits" 1.9.2 "CC(c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3ccccc3Cl" # 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 ZVT "SYSTEMATIC NAME" ACDLabs 12.01 "2-chloro-N-[(1S)-1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide" ZVT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-chloranyl-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 ZVT "Create component" 2013-03-22 EBI ZVT "Initial release" 2013-05-15 RCSB ZVT "Modify descriptor" 2014-09-05 RCSB #