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                    2008-10-14 
_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 InChI            InChI                1.02b InChI=1/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)/f/h19H2 
4TR InChIKey         InChI                1.02b GHDKYBCUDPSXGJ-SDRQFZCRCN                                                                                                                     
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                                                                                             
# 
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" 
# 
