data_TT1
# 
_chem_comp.id                                    TT1 
_chem_comp.name                                  4-benzyl-3-[(2-chlorobenzyl)sulfanyl]-5-thiophen-2-yl-4H-1,2,4-triazole 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H16 Cl N3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-18 
_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                        397.944 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TT1 
_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        2RKI 
_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 
TT1 C26  C26  C  0 1 Y N N 6.008  9.162  16.806 -4.490 -1.005 1.297  C26  TT1 1  
TT1 C25  C25  C  0 1 Y N N 6.169  7.675  16.420 -5.754 -1.503 1.046  C25  TT1 2  
TT1 C24  C24  C  0 1 Y N N 6.506  7.335  15.091 -6.569 -0.884 0.117  C24  TT1 3  
TT1 C23  C23  C  0 1 Y N N 6.691  8.359  14.122 -6.120 0.233  -0.562 C23  TT1 4  
TT1 C21  C21  C  0 1 Y N N 6.545  9.746  14.460 -4.854 0.732  -0.311 C21  TT1 5  
TT1 CL22 CL22 CL 0 0 N N N 6.793  10.908 13.185 -4.289 2.135  -1.163 CL22 TT1 6  
TT1 C20  C20  C  0 1 Y N N 6.202  10.170 15.816 -4.039 0.112  0.619  C20  TT1 7  
TT1 C8   C8   C  0 1 N N N 6.043  11.697 16.190 -2.660 0.655  0.894  C8   TT1 8  
TT1 S9   S9   S  0 1 N N N 7.276  12.258 17.412 -1.470 -0.128 -0.223 S9   TT1 9  
TT1 C10  C10  C  0 1 Y N N 8.496  12.926 16.274 0.011  0.668  0.302  C10  TT1 10 
TT1 N19  N19  N  0 1 Y N N 8.251  13.292 15.077 0.117  1.569  1.252  N19  TT1 11 
TT1 N18  N18  N  0 1 Y N N 9.425  13.729 14.564 1.341  1.940  1.376  N18  TT1 12 
TT1 C12  C12  C  0 1 Y N N 10.268 13.583 15.505 2.095  1.298  0.511  C12  TT1 13 
TT1 C13  C13  C  0 1 Y N N 11.683 13.962 15.308 3.549  1.444  0.339  C13  TT1 14 
TT1 C17  C17  C  0 1 Y N N 12.086 15.173 14.922 4.388  2.007  1.235  C17  TT1 15 
TT1 C16  C16  C  0 1 Y N N 13.549 15.275 14.818 5.712  2.029  0.850  C16  TT1 16 
TT1 C15  C15  C  0 1 Y N N 14.167 14.133 15.131 5.962  1.490  -0.347 C15  TT1 17 
TT1 S14  S14  S  0 1 Y N N 13.035 12.828 15.581 4.466  0.904  -1.061 S14  TT1 18 
TT1 N11  N11  N  0 1 Y N N 9.747  13.084 16.602 1.266  0.459  -0.200 N11  TT1 19 
TT1 C1   C1   C  0 1 N N N 10.389 12.768 17.895 1.648  -0.463 -1.273 C1   TT1 20 
TT1 C2   C2   C  0 1 Y N N 10.344 13.917 18.905 1.867  -1.839 -0.698 C2   TT1 21 
TT1 C7   C7   C  0 1 Y N N 10.633 15.278 18.523 0.844  -2.768 -0.718 C7   TT1 22 
TT1 C6   C6   C  0 1 Y N N 10.589 16.338 19.503 1.046  -4.030 -0.191 C6   TT1 23 
TT1 C5   C5   C  0 1 Y N N 10.252 16.021 20.882 2.270  -4.363 0.357  C5   TT1 24 
TT1 C4   C4   C  0 1 Y N N 9.962  14.660 21.271 3.294  -3.434 0.376  C4   TT1 25 
TT1 C3   C3   C  0 1 Y N N 10.006 13.611 20.290 3.094  -2.174 -0.155 C3   TT1 26 
TT1 H26  H26  H  0 1 N N N 5.750  9.436  17.818 -3.855 -1.487 2.026  H26  TT1 27 
TT1 H25  H25  H  0 1 N N N 6.025  6.902  17.160 -6.106 -2.376 1.576  H25  TT1 28 
TT1 H24  H24  H  0 1 N N N 6.623  6.298  14.811 -7.557 -1.274 -0.079 H24  TT1 29 
TT1 H23  H23  H  0 1 N N N 6.947  8.087  13.109 -6.757 0.716  -1.288 H23  TT1 30 
TT1 H8   H8   H  0 1 N N N 6.167  12.293 15.274 -2.655 1.733  0.731  H8   TT1 31 
TT1 H8A  H8A  H  0 1 N N N 5.047  11.828 16.638 -2.385 0.442  1.926  H8A  TT1 32 
TT1 H17  H17  H  0 1 N N N 11.412 15.989 14.709 4.049  2.410  2.178  H17  TT1 33 
TT1 H16  H16  H  0 1 N N N 14.067 16.175 14.521 6.489  2.450  1.470  H16  TT1 34 
TT1 H15  H15  H  0 1 N N N 15.240 14.012 15.114 6.938  1.422  -0.806 H15  TT1 35 
TT1 H1   H1   H  0 1 N N N 9.864  11.907 18.335 0.853  -0.504 -2.018 H1   TT1 36 
TT1 H1A  H1A  H  0 1 N N N 11.449 12.563 17.687 2.568  -0.114 -1.741 H1A  TT1 37 
TT1 H7   H7   H  0 1 N N N 10.884 15.506 17.497 -0.113 -2.508 -1.146 H7   TT1 38 
TT1 H6   H6   H  0 1 N N N 10.804 17.356 19.215 0.246  -4.756 -0.206 H6   TT1 39 
TT1 H5   H5   H  0 1 N N N 10.218 16.808 21.620 2.428  -5.348 0.769  H5   TT1 40 
TT1 H4   H4   H  0 1 N N N 9.713  14.432 22.297 4.251  -3.694 0.804  H4   TT1 41 
TT1 H3   H3   H  0 1 N N N 9.788  12.593 20.579 3.895  -1.449 -0.143 H3   TT1 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 
TT1 C26 C25  DOUB Y N 1  
TT1 C26 C20  SING Y N 2  
TT1 C25 C24  SING N N 3  
TT1 C24 C23  DOUB Y N 4  
TT1 C23 C21  SING N N 5  
TT1 C21 CL22 SING Y N 6  
TT1 C21 C20  DOUB N N 7  
TT1 C20 C8   SING Y N 8  
TT1 C8  S9   SING N N 9  
TT1 S9  C10  SING N N 10 
TT1 C10 N19  DOUB Y N 11 
TT1 C10 N11  SING N N 12 
TT1 N19 N18  SING N N 13 
TT1 N18 C12  DOUB N N 14 
TT1 C12 C13  SING N N 15 
TT1 C12 N11  SING N N 16 
TT1 C13 C17  DOUB Y N 17 
TT1 C13 S14  SING Y N 18 
TT1 C17 C16  SING Y N 19 
TT1 C16 C15  DOUB Y N 20 
TT1 C15 S14  SING N N 21 
TT1 N11 C1   SING Y N 22 
TT1 C1  C2   SING Y N 23 
TT1 C2  C7   DOUB Y N 24 
TT1 C2  C3   SING Y N 25 
TT1 C7  C6   SING N N 26 
TT1 C6  C5   DOUB Y N 27 
TT1 C5  C4   SING N N 28 
TT1 C4  C3   DOUB Y N 29 
TT1 C26 H26  SING N N 30 
TT1 C25 H25  SING N N 31 
TT1 C24 H24  SING N N 32 
TT1 C23 H23  SING N N 33 
TT1 C8  H8   SING N N 34 
TT1 C8  H8A  SING Y N 35 
TT1 C17 H17  SING Y N 36 
TT1 C16 H16  SING Y N 37 
TT1 C15 H15  SING N N 38 
TT1 C1  H1   SING Y N 39 
TT1 C1  H1A  SING N N 40 
TT1 C7  H7   SING Y N 41 
TT1 C6  H6   SING N N 42 
TT1 C5  H5   SING Y N 43 
TT1 C4  H4   SING N N 44 
TT1 C3  H3   SING N N 45 
# 
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 
TT1 SMILES           ACDLabs              10.04 Clc1ccccc1CSc3nnc(c2sccc2)n3Cc4ccccc4                                                                                 
TT1 InChI            InChI                1.02b InChI=1/C20H16ClN3S2/c21-17-10-5-4-9-16(17)14-26-20-23-22-19(18-11-6-12-25-18)24(20)13-15-7-2-1-3-8-15/h1-12H,13-14H2 
TT1 InChIKey         InChI                1.02b FMDVHVQWAJPVKM-UHFFFAOYAV                                                                                             
TT1 SMILES_CANONICAL CACTVS               3.341 Clc1ccccc1CSc2nnc(n2Cc3ccccc3)c4sccc4                                                                                 
TT1 SMILES           CACTVS               3.341 Clc1ccccc1CSc2nnc(n2Cc3ccccc3)c4sccc4                                                                                 
TT1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)Cn2c(nnc2SCc3ccccc3Cl)c4cccs4                                                                               
TT1 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)Cn2c(nnc2SCc3ccccc3Cl)c4cccs4                                                                               
# 
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 
TT1 "SYSTEMATIC NAME" ACDLabs              10.04 4-benzyl-3-[(2-chlorobenzyl)sulfanyl]-5-thiophen-2-yl-4H-1,2,4-triazole            
TT1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[(2-chlorophenyl)methylsulfanyl]-4-(phenylmethyl)-5-thiophen-2-yl-1,2,4-triazole 
# 
