data_4TR # _chem_comp.id 4TR _chem_comp.name "2-BROMO-4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]METHYL}PHENYL SULFAMATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 Br N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-[(3-BROMO-4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-10-13 _chem_comp.pdbx_modified_date 2021-03-13 _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 449.282 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4TR _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 4TR S1 S1 S 0 1 N N N 20.247 26.256 19.433 -2.149 0.760 3.174 S1 4TR 1 4TR O1 O1 O 0 1 N N N 20.377 25.271 20.712 -1.116 1.501 2.540 O1 4TR 2 4TR O2 O2 O 0 1 N N N 18.835 26.971 19.119 -2.743 1.081 4.424 O2 4TR 3 4TR O3 O3 O 0 1 N N N 21.101 27.272 19.665 -1.610 -0.655 3.323 O3 4TR 4 4TR N1 N1 N 0 1 N N N 20.908 25.620 18.054 -3.395 0.703 2.085 N1 4TR 5 4TR C1 C1 C 0 1 Y N N 20.983 28.620 19.533 -0.923 -0.936 2.185 C1 4TR 6 4TR C2 C2 C 0 1 Y N N 21.565 29.057 18.366 -1.595 -1.407 1.066 C2 4TR 7 4TR C3 C3 C 0 1 Y N N 21.583 30.371 18.083 -0.895 -1.692 -0.089 C3 4TR 8 4TR C4 C4 C 0 1 Y N N 21.017 31.264 18.979 0.474 -1.508 -0.132 C4 4TR 9 4TR C5 C5 C 0 1 Y N N 20.375 30.866 20.202 1.147 -1.038 0.979 C5 4TR 10 4TR C6 C6 C 0 1 Y N N 20.349 29.524 20.493 0.450 -0.746 2.137 C6 4TR 11 4TR C7 C7 C 0 1 N N N 21.160 32.660 18.659 1.235 -1.820 -1.395 C7 4TR 12 4TR C8 C8 C 0 1 N N N 26.796 33.843 22.090 -2.723 0.341 -6.011 C8 4TR 13 4TR N2 N2 N 0 1 N N N 27.761 34.206 22.659 -3.538 0.536 -6.777 N2 4TR 14 4TR C9 C9 C 0 1 Y N N 25.518 33.725 21.476 -1.694 0.094 -5.046 C9 4TR 15 4TR C10 C10 C 0 1 Y N N 24.380 33.663 22.360 -1.769 0.679 -3.778 C10 4TR 16 4TR C11 C11 C 0 1 Y N N 23.078 33.584 21.862 -0.779 0.439 -2.852 C11 4TR 17 4TR C12 C12 C 0 1 Y N N 22.845 33.560 20.438 0.294 -0.383 -3.177 C12 4TR 18 4TR C13 C13 C 0 1 Y N N 23.973 33.617 19.578 0.374 -0.963 -4.440 C13 4TR 19 4TR C14 C14 C 0 1 Y N N 25.304 33.695 20.054 -0.614 -0.732 -5.369 C14 4TR 20 4TR N3 N3 N 0 1 N N N 21.529 33.484 19.839 1.294 -0.623 -2.238 N3 4TR 21 4TR N4 N4 N 0 1 Y N N 18.717 35.959 19.119 3.674 1.944 -2.387 N4 4TR 22 4TR N5 N5 N 0 1 Y N N 18.878 36.121 20.325 4.138 1.248 -1.410 N5 4TR 23 4TR C17 C17 C 0 1 Y N N 20.031 35.338 20.501 3.365 0.219 -1.197 C17 4TR 24 4TR N6 N6 N 0 1 Y N N 20.629 34.516 19.292 2.356 0.279 -2.100 N6 4TR 25 4TR C15 C15 C 0 1 Y N N 19.588 35.219 18.548 2.586 1.387 -2.845 C15 4TR 26 4TR BR BR BR 0 0 N N N 19.567 28.963 22.018 1.370 -0.104 3.659 BR 4TR 27 4TR HN11 1HN1 H 0 0 N N N 20.510 24.704 17.849 -3.750 1.525 1.710 HN11 4TR 28 4TR HN12 2HN1 H 0 0 N N N 20.826 26.240 17.249 -3.767 -0.151 1.818 HN12 4TR 29 4TR H2 H2 H 0 1 N N N 22.020 28.349 17.653 -2.665 -1.552 1.100 H2 4TR 30 4TR H3 H3 H 0 1 N N N 22.049 30.707 17.142 -1.418 -2.059 -0.960 H3 4TR 31 4TR H5 H5 H 0 1 N N N 19.911 31.578 20.905 2.217 -0.895 0.943 H5 4TR 32 4TR H71 1H7 H 0 1 N N N 20.240 33.054 18.168 0.730 -2.620 -1.935 H71 4TR 33 4TR H72 2H7 H 0 1 N N N 21.886 32.807 17.826 2.247 -2.135 -1.141 H72 4TR 34 4TR H10 H10 H 0 1 N N N 24.510 33.677 23.455 -2.602 1.317 -3.525 H10 4TR 35 4TR H11 H11 H 0 1 N N N 22.245 33.541 22.584 -0.836 0.890 -1.872 H11 4TR 36 4TR H13 H13 H 0 1 N N N 23.807 33.600 18.488 1.209 -1.601 -4.688 H13 4TR 37 4TR H14 H14 H 0 1 N N N 26.145 33.731 19.342 -0.553 -1.185 -6.347 H14 4TR 38 4TR H17 H17 H 0 1 N N N 20.441 35.367 21.525 3.503 -0.539 -0.441 H17 4TR 39 4TR H15 H15 H 0 1 N N N 19.447 35.188 17.455 1.979 1.746 -3.663 H15 4TR 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 4TR S1 O1 DOUB N N 1 4TR S1 O2 DOUB N N 2 4TR S1 O3 SING N N 3 4TR S1 N1 SING N N 4 4TR O3 C1 SING N N 5 4TR N1 HN11 SING N N 6 4TR N1 HN12 SING N N 7 4TR C1 C2 DOUB Y N 8 4TR C1 C6 SING Y N 9 4TR C2 C3 SING Y N 10 4TR C2 H2 SING N N 11 4TR C3 C4 DOUB Y N 12 4TR C3 H3 SING N N 13 4TR C4 C5 SING Y N 14 4TR C4 C7 SING N N 15 4TR C5 C6 DOUB Y N 16 4TR C5 H5 SING N N 17 4TR C6 BR SING N N 18 4TR C7 N3 SING N N 19 4TR C7 H71 SING N N 20 4TR C7 H72 SING N N 21 4TR C8 N2 TRIP N N 22 4TR C8 C9 SING N N 23 4TR C9 C10 SING Y N 24 4TR C9 C14 DOUB Y N 25 4TR C10 C11 DOUB Y N 26 4TR C10 H10 SING N N 27 4TR C11 C12 SING Y N 28 4TR C11 H11 SING N N 29 4TR C12 C13 DOUB Y N 30 4TR C12 N3 SING N N 31 4TR C13 C14 SING Y N 32 4TR C13 H13 SING N N 33 4TR C14 H14 SING N N 34 4TR N3 N6 SING N N 35 4TR N4 N5 SING Y N 36 4TR N4 C15 DOUB Y N 37 4TR N5 C17 DOUB Y N 38 4TR C17 N6 SING Y N 39 4TR C17 H17 SING N N 40 4TR N6 C15 SING Y N 41 4TR C15 H15 SING N N 42 # # 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 4TR SMILES ACDLabs 10.04 "O=S(=O)(Oc1ccc(cc1Br)CN(n2cnnc2)c3ccc(C#N)cc3)N" 4TR SMILES_CANONICAL CACTVS 3.341 "N[S](=O)(=O)Oc1ccc(CN(n2cnnc2)c3ccc(cc3)C#N)cc1Br" 4TR SMILES CACTVS 3.341 "N[S](=O)(=O)Oc1ccc(CN(n2cnnc2)c3ccc(cc3)C#N)cc1Br" 4TR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C#N)N(Cc2ccc(c(c2)Br)OS(=O)(=O)N)n3cnnc3" 4TR SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C#N)N(Cc2ccc(c(c2)Br)OS(=O)(=O)N)n3cnnc3" 4TR InChI InChI 1.03 "InChI=1S/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)" 4TR InChIKey InChI 1.03 GHDKYBCUDPSXGJ-UHFFFAOYSA-N # # 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 4TR "SYSTEMATIC NAME" ACDLabs 10.04 "2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate" 4TR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[2-bromo-4-[[(4-cyanophenyl)-(1,2,4-triazol-4-yl)amino]methyl]phenyl] sulfamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4TR "Create component" 2004-10-13 RCSB 4TR "Modify descriptor" 2011-06-04 RCSB 4TR "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4TR _pdbx_chem_comp_synonyms.name "4-[(3-BROMO-4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##