data_HVZ # _chem_comp.id HVZ _chem_comp.name "~{N}-[[1-[(4-chlorophenyl)methyl]-1,2,3-triazol-4-yl]methyl]-2-hydrosulfonyl-2-methyl-propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 Cl N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-21 _chem_comp.pdbx_modified_date 2020-04-03 _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 356.828 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HVZ _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 6QBU _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 HVZ C5 C1 C 0 1 Y N N -1.802 10.161 6.349 6.094 0.936 -0.599 C5 HVZ 1 HVZ C4 C2 C 0 1 Y N N -2.653 10.901 7.149 6.599 -0.262 -0.125 C4 HVZ 2 HVZ C6 C3 C 0 1 Y N N -2.035 10.111 4.992 4.887 1.413 -0.122 C6 HVZ 3 HVZ C3 C4 C 0 1 Y N N -3.741 11.598 6.631 5.894 -0.984 0.821 C3 HVZ 4 HVZ C2 C5 C 0 1 Y N N -3.974 11.536 5.253 4.685 -0.508 1.293 C2 HVZ 5 HVZ C1 C6 C 0 1 Y N N -3.110 10.790 4.435 4.186 0.695 0.828 C1 HVZ 6 HVZ C12 C7 C 0 1 Y N N -5.935 8.281 2.292 -0.046 -0.249 -0.146 C12 HVZ 7 HVZ C13 C8 C 0 1 Y N N -4.568 8.566 2.494 0.699 0.023 0.951 C13 HVZ 8 HVZ C14 C9 C 0 1 N N N -6.539 6.938 2.123 -1.357 -0.992 -0.185 C14 HVZ 9 HVZ C16 C10 C 0 1 N N N -8.728 6.397 1.510 -3.737 -0.472 -0.168 C16 HVZ 10 HVZ C19 C11 C 0 1 N N N -9.833 6.355 0.401 -4.875 0.515 -0.126 C19 HVZ 11 HVZ C20 C12 C 0 1 N N N -11.189 6.136 1.071 -4.792 1.335 1.164 C20 HVZ 12 HVZ C21 C13 C 0 1 N N N -9.862 7.653 -0.416 -4.784 1.452 -1.332 C21 HVZ 13 HVZ C8 C14 C 0 1 N N N -3.320 10.748 2.947 2.871 1.216 1.347 C8 HVZ 14 HVZ N10 N1 N 0 1 Y N N -5.783 10.412 2.516 1.685 0.837 -0.765 N10 HVZ 15 HVZ N11 N2 N 0 1 Y N N -6.640 9.440 2.312 0.607 0.277 -1.189 N11 HVZ 16 HVZ N15 N3 N 0 1 N N N -7.585 6.965 1.085 -2.463 -0.032 -0.144 N15 HVZ 17 HVZ N9 N4 N 0 1 Y N N -4.498 9.909 2.641 1.780 0.708 0.512 N9 HVZ 18 HVZ O1 O1 O 0 1 N N N -9.216 3.848 0.343 -6.411 -1.509 0.688 O1 HVZ 19 HVZ O18 O2 O 0 1 N N N -8.939 5.921 2.612 -3.968 -1.661 -0.225 O18 HVZ 20 HVZ O24 O3 O 0 1 N N N -10.611 4.728 -1.479 -7.543 0.531 -0.133 O24 HVZ 21 HVZ S22 S1 S 0 1 N N N -9.530 4.928 -0.539 -6.453 -0.379 -0.172 S22 HVZ 22 HVZ CL7 CL1 CL 0 0 N N N -2.365 10.972 8.830 8.117 -0.859 -0.719 CL7 HVZ 23 HVZ H1 H1 H 0 1 N N N -0.967 9.630 6.781 6.644 1.500 -1.337 H1 HVZ 24 HVZ H2 H2 H 0 1 N N N -1.376 9.539 4.356 4.493 2.349 -0.491 H2 HVZ 25 HVZ H3 H3 H 0 1 N N N -4.389 12.172 7.277 6.288 -1.919 1.191 H3 HVZ 26 HVZ H4 H4 H 0 1 N N N -4.814 12.059 4.820 4.135 -1.071 2.032 H4 HVZ 27 HVZ H5 H5 H 0 1 N N N -3.750 7.861 2.525 0.475 -0.253 1.971 H5 HVZ 28 HVZ H6 H6 H 0 1 N N N -6.985 6.620 3.077 -1.416 -1.576 -1.104 H6 HVZ 29 HVZ H7 H7 H 0 1 N N N -5.756 6.224 1.828 -1.422 -1.659 0.674 H7 HVZ 30 HVZ H8 H8 H 0 1 N N N -11.440 7.012 1.686 -3.844 1.872 1.192 H8 HVZ 31 HVZ H9 H9 H 0 1 N N N -11.961 5.996 0.300 -5.615 2.049 1.194 H9 HVZ 32 HVZ H10 H10 H 0 1 N N N -11.142 5.241 1.709 -4.857 0.668 2.023 H10 HVZ 33 HVZ H11 H11 H 0 1 N N N -10.059 8.504 0.253 -3.836 1.989 -1.304 H11 HVZ 34 HVZ H12 H12 H 0 1 N N N -8.891 7.795 -0.913 -4.844 0.868 -2.251 H12 HVZ 35 HVZ H13 H13 H 0 1 N N N -10.657 7.591 -1.174 -5.607 2.165 -1.301 H13 HVZ 36 HVZ H14 H14 H 0 1 N N N -2.429 10.321 2.463 2.728 0.881 2.375 H14 HVZ 37 HVZ H15 H15 H 0 1 N N N -3.488 11.768 2.571 2.875 2.306 1.317 H15 HVZ 38 HVZ H16 H16 H 0 1 N N N -7.460 7.358 0.174 -2.279 0.919 -0.099 H16 HVZ 39 HVZ H17 H17 H 0 1 N N N -8.460 5.207 -1.223 -6.504 -0.905 -1.409 H17 HVZ 40 # # 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 HVZ O24 S22 DOUB N N 1 HVZ S22 O1 DOUB N N 2 HVZ S22 C19 SING N N 3 HVZ C21 C19 SING N N 4 HVZ C19 C20 SING N N 5 HVZ C19 C16 SING N N 6 HVZ N15 C16 SING N N 7 HVZ N15 C14 SING N N 8 HVZ C16 O18 DOUB N N 9 HVZ C14 C12 SING N N 10 HVZ C12 N11 SING Y N 11 HVZ C12 C13 DOUB Y N 12 HVZ N11 N10 DOUB Y N 13 HVZ C13 N9 SING Y N 14 HVZ N10 N9 SING Y N 15 HVZ N9 C8 SING N N 16 HVZ C8 C1 SING N N 17 HVZ C1 C6 DOUB Y N 18 HVZ C1 C2 SING Y N 19 HVZ C6 C5 SING Y N 20 HVZ C2 C3 DOUB Y N 21 HVZ C5 C4 DOUB Y N 22 HVZ C3 C4 SING Y N 23 HVZ C4 CL7 SING N N 24 HVZ C5 H1 SING N N 25 HVZ C6 H2 SING N N 26 HVZ C3 H3 SING N N 27 HVZ C2 H4 SING N N 28 HVZ C13 H5 SING N N 29 HVZ C14 H6 SING N N 30 HVZ C14 H7 SING N N 31 HVZ C20 H8 SING N N 32 HVZ C20 H9 SING N N 33 HVZ C20 H10 SING N N 34 HVZ C21 H11 SING N N 35 HVZ C21 H12 SING N N 36 HVZ C21 H13 SING N N 37 HVZ C8 H14 SING N N 38 HVZ C8 H15 SING N N 39 HVZ N15 H16 SING N N 40 HVZ S22 H17 SING N N 41 # # 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 HVZ InChI InChI 1.03 "InChI=1S/C14H17ClN4O3S/c1-14(2,23(21)22)13(20)16-7-12-9-19(18-17-12)8-10-3-5-11(15)6-4-10/h3-6,9,23H,7-8H2,1-2H3,(H,16,20)" HVZ InChIKey InChI 1.03 WWIJWVXKLYGOJA-UHFFFAOYSA-N HVZ SMILES_CANONICAL CACTVS 3.385 "CC(C)(C(=O)NCc1cn(Cc2ccc(Cl)cc2)nn1)[SH](=O)=O" HVZ SMILES CACTVS 3.385 "CC(C)(C(=O)NCc1cn(Cc2ccc(Cl)cc2)nn1)[SH](=O)=O" HVZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)(C(=O)NCc1cn(nn1)Cc2ccc(cc2)Cl)S(=O)=O" HVZ SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)(C(=O)NCc1cn(nn1)Cc2ccc(cc2)Cl)S(=O)=O" # _pdbx_chem_comp_identifier.comp_id HVZ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-[[1-[(4-chlorophenyl)methyl]-1,2,3-triazol-4-yl]methyl]-2-hydrosulfonyl-2-methyl-propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HVZ "Create component" 2018-12-21 EBI HVZ "Modify formula" 2019-01-04 EBI HVZ "Initial release" 2020-04-08 RCSB ##