data_ID4 # _chem_comp.id ID4 _chem_comp.name "4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 F4 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 2012-03-08 _chem_comp.pdbx_modified_date 2013-03-22 _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 392.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ID4 _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 4DZ9 _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 ID4 CAL CAL C 0 1 N N N 0.067 9.256 14.227 -4.838 -0.593 1.036 CAL ID4 1 ID4 CAJ CAJ C 0 1 N N N 0.230 10.480 15.071 -5.854 -0.216 2.115 CAJ ID4 2 ID4 CAI CAI C 0 1 N N N -0.182 11.741 14.377 -7.239 -0.729 1.714 CAI ID4 3 ID4 CAK CAK C 0 1 N N N -1.602 11.671 13.904 -7.650 -0.097 0.383 CAK ID4 4 ID4 CAM CAM C 0 1 N N N -1.937 10.352 13.289 -6.634 -0.474 -0.697 CAM ID4 5 ID4 CAW CAW C 0 1 Y N N -5.104 2.412 15.923 3.279 -0.098 0.045 CAW ID4 6 ID4 CAT CAT C 0 1 Y N N -5.809 3.452 15.325 2.766 1.185 0.133 CAT ID4 7 ID4 CAH CAH C 0 1 Y N N -2.372 5.959 12.939 -1.716 -0.382 -0.916 CAH ID4 8 ID4 NAO NAO N 0 1 Y N N -2.360 7.719 14.338 -2.641 1.564 -0.810 NAO ID4 9 ID4 CAU CAU C 0 1 Y N N -3.708 2.516 15.878 2.447 -1.160 -0.265 CAU ID4 10 ID4 FAD FAD F 0 1 N N N -5.854 5.475 14.129 0.916 2.661 0.002 FAD ID4 11 ID4 CAR CAR C 0 1 Y N N -5.151 4.508 14.705 1.416 1.408 -0.084 CAR ID4 12 ID4 FAF FAF F 0 1 N N N -7.122 3.446 15.327 3.582 2.219 0.432 FAF ID4 13 ID4 CAV CAV C 0 1 Y N N -3.774 4.558 14.626 0.577 0.344 -0.390 CAV ID4 14 ID4 OAB OAB O 0 1 N N N -5.427 1.208 18.135 5.318 -1.589 -0.350 OAB ID4 15 ID4 OAC OAC O 0 1 N N N -7.331 1.204 16.725 5.652 0.854 0.059 OAC ID4 16 ID4 NAA NAA N 0 1 N N N -5.470 -0.344 16.084 5.191 -0.676 1.939 NAA ID4 17 ID4 CAS CAS C 0 1 Y N N -3.052 3.572 15.251 1.096 -0.942 -0.483 CAS ID4 18 ID4 FAG FAG F 0 1 N N N -2.962 1.563 16.407 2.952 -2.409 -0.355 FAG ID4 19 ID4 CAQ CAQ C 0 1 Y N N -1.901 7.341 13.127 -2.896 0.271 -1.041 CAQ ID4 20 ID4 FAE FAE F 0 1 N N N -1.720 3.642 15.222 0.283 -1.979 -0.781 FAE ID4 21 ID4 SAZ SAZ S 0 1 N N N -5.908 1.049 16.784 4.997 -0.379 0.322 SAZ ID4 22 ID4 NAY NAY N 0 1 Y N N -3.072 5.686 14.080 -0.791 0.568 -0.610 NAY ID4 23 ID4 NAP NAP N 0 1 Y N N -3.021 6.736 14.861 -1.388 1.707 -0.558 NAP ID4 24 ID4 CAN CAN C 0 1 N N N -1.095 8.223 12.235 -4.233 -0.338 -1.375 CAN ID4 25 ID4 CAX CAX C 0 1 N N N -0.731 9.515 12.979 -5.249 0.039 -0.295 CAX ID4 26 ID4 H1 H1 H 0 1 N N N -0.447 8.485 14.820 -3.852 -0.228 1.322 H1 ID4 27 ID4 H2 H2 H 0 1 N N N 1.064 8.892 13.938 -4.806 -1.678 0.929 H2 ID4 28 ID4 H3 H3 H 0 1 N N N -0.384 10.364 15.976 -5.561 -0.666 3.064 H3 ID4 29 ID4 H4 H4 H 0 1 N N N 1.289 10.569 15.355 -5.885 0.868 2.222 H4 ID4 30 ID4 H5 H5 H 0 1 N N N 0.476 11.903 13.510 -7.207 -1.814 1.607 H5 ID4 31 ID4 H6 H6 H 0 1 N N N -0.080 12.583 15.077 -7.963 -0.461 2.483 H6 ID4 32 ID4 H7 H7 H 0 1 N N N -1.763 12.460 13.155 -8.637 -0.463 0.097 H7 ID4 33 ID4 H8 H8 H 0 1 N N N -2.268 11.839 14.763 -7.682 0.987 0.490 H8 ID4 34 ID4 H9 H9 H 0 1 N N N -2.486 10.533 12.353 -6.602 -1.559 -0.804 H9 ID4 35 ID4 H10 H10 H 0 1 N N N -2.578 9.794 13.988 -6.927 -0.024 -1.645 H10 ID4 36 ID4 H11 H11 H 0 1 N N N -2.203 5.310 12.093 -1.546 -1.442 -1.031 H11 ID4 37 ID4 H12 H12 H 0 1 N N N -5.911 -1.108 16.555 4.421 -0.670 2.529 H12 ID4 38 ID4 H13 H13 H 0 1 N N N -5.751 -0.337 15.124 6.074 -0.857 2.296 H13 ID4 39 ID4 H14 H14 H 0 1 N N N -1.682 8.470 11.338 -4.572 0.037 -2.340 H14 ID4 40 ID4 H15 H15 H 0 1 N N N -0.174 7.700 11.938 -4.136 -1.423 -1.420 H15 ID4 41 ID4 H16 H16 H 0 1 N N N -0.093 10.102 12.302 -5.281 1.123 -0.188 H16 ID4 42 # 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 ID4 CAN CAX SING N N 1 ID4 CAN CAQ SING N N 2 ID4 CAH CAQ DOUB Y N 3 ID4 CAH NAY SING Y N 4 ID4 CAX CAM SING N N 5 ID4 CAX CAL SING N N 6 ID4 CAQ NAO SING Y N 7 ID4 CAM CAK SING N N 8 ID4 CAK CAI SING N N 9 ID4 NAY CAV SING N N 10 ID4 NAY NAP SING Y N 11 ID4 FAD CAR SING N N 12 ID4 CAL CAJ SING N N 13 ID4 NAO NAP DOUB Y N 14 ID4 CAI CAJ SING N N 15 ID4 CAV CAR DOUB Y N 16 ID4 CAV CAS SING Y N 17 ID4 CAR CAT SING Y N 18 ID4 FAE CAS SING N N 19 ID4 CAS CAU DOUB Y N 20 ID4 CAT FAF SING N N 21 ID4 CAT CAW DOUB Y N 22 ID4 CAU CAW SING Y N 23 ID4 CAU FAG SING N N 24 ID4 CAW SAZ SING N N 25 ID4 NAA SAZ SING N N 26 ID4 OAC SAZ DOUB N N 27 ID4 SAZ OAB DOUB N N 28 ID4 CAL H1 SING N N 29 ID4 CAL H2 SING N N 30 ID4 CAJ H3 SING N N 31 ID4 CAJ H4 SING N N 32 ID4 CAI H5 SING N N 33 ID4 CAI H6 SING N N 34 ID4 CAK H7 SING N N 35 ID4 CAK H8 SING N N 36 ID4 CAM H9 SING N N 37 ID4 CAM H10 SING N N 38 ID4 CAH H11 SING N N 39 ID4 NAA H12 SING N N 40 ID4 NAA H13 SING N N 41 ID4 CAN H14 SING N N 42 ID4 CAN H15 SING N N 43 ID4 CAX H16 SING N N 44 # 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 ID4 SMILES ACDLabs 12.01 "O=S(=O)(c1c(F)c(F)c(c(F)c1F)n2nnc(c2)CC3CCCCC3)N" ID4 InChI InChI 1.03 "InChI=1S/C15H16F4N4O2S/c16-10-12(18)15(26(20,24)25)13(19)11(17)14(10)23-7-9(21-22-23)6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H2,20,24,25)" ID4 InChIKey InChI 1.03 AKKBBWYMCAYCPJ-UHFFFAOYSA-N ID4 SMILES_CANONICAL CACTVS 3.370 "N[S](=O)(=O)c1c(F)c(F)c(n2cc(CC3CCCCC3)nn2)c(F)c1F" ID4 SMILES CACTVS 3.370 "N[S](=O)(=O)c1c(F)c(F)c(n2cc(CC3CCCCC3)nn2)c(F)c1F" ID4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(nnn1c2c(c(c(c(c2F)F)S(=O)(=O)N)F)F)CC3CCCCC3" ID4 SMILES "OpenEye OEToolkits" 1.7.6 "c1c(nnn1c2c(c(c(c(c2F)F)S(=O)(=O)N)F)F)CC3CCCCC3" # 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 ID4 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide" ID4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[4-(cyclohexylmethyl)-1,2,3-triazol-1-yl]-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ID4 "Create component" 2012-03-08 RCSB ID4 "Other modification" 2012-04-04 RCSB ID4 "Initial release" 2013-03-27 RCSB #