data_4WH # _chem_comp.id 4WH _chem_comp.name "4-[(4-tert-butylphenyl)sulfonyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H27 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-11 _chem_comp.pdbx_modified_date 2017-09-29 _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 429.532 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4WH _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 5BYX _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 4WH CAE C1 C 0 1 N N N 27.186 8.882 27.086 7.020 -2.020 -0.492 CAE 4WH 1 4WH CBC C2 C 0 1 N N N 27.591 10.366 27.292 5.979 -1.947 0.627 CBC 4WH 2 4WH CAF C3 C 0 1 N N N 28.550 10.513 28.499 5.323 -3.318 0.803 CAF 4WH 3 4WH CAG C4 C 0 1 N N N 26.302 11.183 27.545 6.662 -1.537 1.933 CAG 4WH 4 4WH CAV C5 C 0 1 Y N N 28.305 10.838 26.161 4.927 -0.928 0.269 CAV 4WH 5 4WH CAK C6 C 0 1 Y N N 29.182 9.965 25.487 4.174 -1.088 -0.879 CAK 4WH 6 4WH CAM C7 C 0 1 Y N N 29.909 10.406 24.386 3.209 -0.153 -1.207 CAM 4WH 7 4WH CAJ C8 C 0 1 Y N N 28.195 12.172 25.717 4.713 0.162 1.091 CAJ 4WH 8 4WH CAL C9 C 0 1 Y N N 28.929 12.606 24.615 3.747 1.095 0.763 CAL 4WH 9 4WH CAW C10 C 0 1 Y N N 29.780 11.723 23.942 2.999 0.940 -0.388 CAW 4WH 10 4WH SBD S1 S 0 1 N N N 30.747 12.273 22.540 1.770 2.131 -0.807 SBD 4WH 11 4WH OAH O1 O 0 1 N N N 29.880 12.964 21.504 2.143 3.339 -0.158 OAH 4WH 12 4WH OAI O2 O 0 1 N N N 31.448 11.063 21.923 1.577 2.032 -2.211 OAI 4WH 13 4WH CBA C11 C 0 1 Y N N 31.988 13.326 23.161 0.262 1.610 -0.059 CBA 4WH 14 4WH CAU C12 C 0 1 Y N N 32.555 14.367 22.612 -0.675 0.799 -0.605 CAU 4WH 15 4WH CAD C13 C 0 1 N N N 32.256 14.970 21.254 -0.638 0.161 -1.970 CAD 4WH 16 4WH NAP N1 N 0 1 Y N N 32.560 13.185 24.350 -0.180 1.934 1.161 NAP 4WH 17 4WH NAQ N2 N 0 1 Y N N 33.364 14.045 24.490 -1.317 1.367 1.360 NAQ 4WH 18 4WH NBB N3 N 0 1 Y N N 33.426 14.795 23.523 -1.656 0.676 0.329 NBB 4WH 19 4WH CAZ C14 C 0 1 Y N N 34.276 15.819 23.457 -2.833 -0.078 0.193 CAZ 4WH 20 4WH CAN C15 C 0 1 Y N N 33.855 17.122 23.738 -2.772 -1.383 -0.271 CAN 4WH 21 4WH CAT C16 C 0 1 Y N N 34.756 18.192 23.679 -3.930 -2.125 -0.405 CAT 4WH 22 4WH CAC C17 C 0 1 N N N 34.289 19.497 23.955 -3.861 -3.543 -0.910 CAC 4WH 23 4WH CAX C18 C 0 1 Y N N 36.103 17.928 23.335 -5.156 -1.567 -0.074 CAX 4WH 24 4WH OAR O3 O 0 1 N N N 36.960 19.014 23.295 -6.293 -2.299 -0.207 OAR 4WH 25 4WH CAA C19 C 0 1 N N N 38.330 18.892 22.856 -7.521 -1.662 0.152 CAA 4WH 26 4WH CAO C20 C 0 1 Y N N 36.520 16.622 23.056 -5.223 -0.262 0.391 CAO 4WH 27 4WH CAY C21 C 0 1 Y N N 35.617 15.561 23.124 -4.063 0.483 0.531 CAY 4WH 28 4WH OAS O4 O 0 1 N N N 35.957 14.238 22.867 -4.127 1.762 0.987 OAS 4WH 29 4WH CAB C22 C 0 1 N N N 37.347 13.914 22.979 -5.422 2.274 1.304 CAB 4WH 30 4WH H1 H1 H 0 1 N N N 26.633 8.526 27.968 7.781 -2.756 -0.233 H1 4WH 31 4WH H2 H2 H 0 1 N N N 26.547 8.797 26.194 6.534 -2.312 -1.423 H2 4WH 32 4WH H3 H3 H 0 1 N N N 28.090 8.271 26.949 7.488 -1.043 -0.617 H3 4WH 33 4WH H4 H4 H 0 1 N N N 28.048 10.160 29.412 6.083 -4.054 1.062 H4 4WH 34 4WH H5 H5 H 0 1 N N N 29.455 9.913 28.323 4.581 -3.266 1.600 H5 4WH 35 4WH H6 H6 H 0 1 N N N 28.829 11.570 28.619 4.836 -3.610 -0.128 H6 4WH 36 4WH H7 H7 H 0 1 N N N 25.782 10.784 28.428 7.130 -0.560 1.808 H7 4WH 37 4WH H8 H8 H 0 1 N N N 26.564 12.237 27.719 5.920 -1.485 2.730 H8 4WH 38 4WH H9 H9 H 0 1 N N N 25.643 11.109 26.667 7.423 -2.273 2.192 H9 4WH 39 4WH H10 H10 H 0 1 N N N 29.291 8.946 25.828 4.338 -1.942 -1.519 H10 4WH 40 4WH H11 H11 H 0 1 N N N 30.575 9.728 23.873 2.620 -0.277 -2.104 H11 4WH 41 4WH H12 H12 H 0 1 N N N 27.540 12.859 26.232 5.298 0.284 1.990 H12 4WH 42 4WH H13 H13 H 0 1 N N N 28.841 13.629 24.279 3.579 1.947 1.406 H13 4WH 43 4WH H14 H14 H 0 1 N N N 31.458 15.721 21.353 -0.064 -0.765 -1.923 H14 4WH 44 4WH H15 H15 H 0 1 N N N 33.163 15.449 20.858 -1.654 -0.057 -2.297 H15 4WH 45 4WH H16 H16 H 0 1 N N N 31.930 14.177 20.565 -0.167 0.844 -2.677 H16 4WH 46 4WH H17 H17 H 0 1 N N N 32.824 17.305 24.003 -1.818 -1.820 -0.528 H17 4WH 47 4WH H18 H18 H 0 1 N N N 33.941 19.967 23.023 -3.739 -4.224 -0.067 H18 4WH 48 4WH H19 H19 H 0 1 N N N 33.457 19.444 24.672 -4.781 -3.785 -1.441 H19 4WH 49 4WH H20 H20 H 0 1 N N N 35.106 20.095 24.385 -3.012 -3.647 -1.586 H20 4WH 50 4WH H21 H21 H 0 1 N N N 38.821 19.875 22.906 -8.349 -2.355 -0.001 H21 4WH 51 4WH H22 H22 H 0 1 N N N 38.862 18.183 23.508 -7.484 -1.365 1.200 H22 4WH 52 4WH H23 H23 H 0 1 N N N 38.351 18.524 21.820 -7.667 -0.779 -0.471 H23 4WH 53 4WH H24 H24 H 0 1 N N N 37.549 16.434 22.786 -6.177 0.171 0.652 H24 4WH 54 4WH H25 H25 H 0 1 N N N 37.495 12.847 22.755 -6.050 2.250 0.413 H25 4WH 55 4WH H26 H26 H 0 1 N N N 37.924 14.522 22.266 -5.874 1.662 2.084 H26 4WH 56 4WH H27 H27 H 0 1 N N N 37.691 14.125 24.002 -5.330 3.302 1.655 H27 4WH 57 # 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 4WH CAD CAU SING N N 1 4WH OAH SBD DOUB N N 2 4WH OAI SBD DOUB N N 3 4WH SBD CBA SING N N 4 4WH SBD CAW SING N N 5 4WH CAU CBA DOUB Y N 6 4WH CAU NBB SING Y N 7 4WH CAA OAR SING N N 8 4WH OAS CAB SING N N 9 4WH OAS CAY SING N N 10 4WH CAO CAY DOUB Y N 11 4WH CAO CAX SING Y N 12 4WH CAY CAZ SING Y N 13 4WH CBA NAP SING Y N 14 4WH OAR CAX SING N N 15 4WH CAX CAT DOUB Y N 16 4WH CAZ NBB SING N N 17 4WH CAZ CAN DOUB Y N 18 4WH NBB NAQ SING Y N 19 4WH CAT CAN SING Y N 20 4WH CAT CAC SING N N 21 4WH CAW CAM DOUB Y N 22 4WH CAW CAL SING Y N 23 4WH NAP NAQ DOUB Y N 24 4WH CAM CAK SING Y N 25 4WH CAL CAJ DOUB Y N 26 4WH CAK CAV DOUB Y N 27 4WH CAJ CAV SING Y N 28 4WH CAV CBC SING N N 29 4WH CAE CBC SING N N 30 4WH CBC CAG SING N N 31 4WH CBC CAF SING N N 32 4WH CAE H1 SING N N 33 4WH CAE H2 SING N N 34 4WH CAE H3 SING N N 35 4WH CAF H4 SING N N 36 4WH CAF H5 SING N N 37 4WH CAF H6 SING N N 38 4WH CAG H7 SING N N 39 4WH CAG H8 SING N N 40 4WH CAG H9 SING N N 41 4WH CAK H10 SING N N 42 4WH CAM H11 SING N N 43 4WH CAJ H12 SING N N 44 4WH CAL H13 SING N N 45 4WH CAD H14 SING N N 46 4WH CAD H15 SING N N 47 4WH CAD H16 SING N N 48 4WH CAN H17 SING N N 49 4WH CAC H18 SING N N 50 4WH CAC H19 SING N N 51 4WH CAC H20 SING N N 52 4WH CAA H21 SING N N 53 4WH CAA H22 SING N N 54 4WH CAA H23 SING N N 55 4WH CAO H24 SING N N 56 4WH CAB H25 SING N N 57 4WH CAB H26 SING N N 58 4WH CAB H27 SING N N 59 # 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 4WH SMILES ACDLabs 12.01 "CC(C)(C)c1ccc(cc1)S(c2nnn(c2C)c3cc(C)c(OC)cc3OC)(=O)=O" 4WH InChI InChI 1.03 "InChI=1S/C22H27N3O4S/c1-14-12-18(20(29-7)13-19(14)28-6)25-15(2)21(23-24-25)30(26,27)17-10-8-16(9-11-17)22(3,4)5/h8-13H,1-7H3" 4WH InChIKey InChI 1.03 HXRSXIPYPZGCEK-UHFFFAOYSA-N 4WH SMILES_CANONICAL CACTVS 3.385 "COc1cc(OC)c(cc1C)n2nnc(c2C)[S](=O)(=O)c3ccc(cc3)C(C)(C)C" 4WH SMILES CACTVS 3.385 "COc1cc(OC)c(cc1C)n2nnc(c2C)[S](=O)(=O)c3ccc(cc3)C(C)(C)C" 4WH SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(c(cc1OC)OC)n2c(c(nn2)S(=O)(=O)c3ccc(cc3)C(C)(C)C)C" 4WH SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(c(cc1OC)OC)n2c(c(nn2)S(=O)(=O)c3ccc(cc3)C(C)(C)C)C" # 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 4WH "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(4-tert-butylphenyl)sulfonyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole" 4WH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-(4-tert-butylphenyl)sulfonyl-1-(2,4-dimethoxy-5-methyl-phenyl)-5-methyl-1,2,3-triazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4WH "Create component" 2015-06-11 RCSB 4WH "Initial release" 2017-10-04 RCSB #