data_1YO
# 
_chem_comp.id                                    1YO 
_chem_comp.name                                  "3-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 N4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-08-06 
_chem_comp.pdbx_modified_date                    2014-11-07 
_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                        220.294 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1YO 
_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        2MBU 
_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 
1YO CAA CAA C 0 1 N N N -0.731 8.732  1.746  1.979  2.085  -0.962 CAA 1YO 1  
1YO CAC CAC C 0 1 Y N N -4.143 7.920  2.817  4.601  -0.498 -0.117 CAC 1YO 2  
1YO CAD CAD C 0 1 Y N N -4.599 9.172  3.210  3.893  -1.349 0.710  CAD 1YO 3  
1YO CAE CAE C 0 1 Y N N -2.823 7.760  2.414  3.981  0.613  -0.659 CAE 1YO 4  
1YO CAF CAF C 0 1 Y N N -3.744 10.266 3.177  2.564  -1.092 0.992  CAF 1YO 5  
1YO CAG CAG C 0 1 Y N N 1.419  14.617 1.660  -4.293 0.216  0.315  CAG 1YO 6  
1YO CAH CAH C 0 1 N N N -1.527 11.159 2.896  0.493  0.292  0.749  CAH 1YO 7  
1YO CAL CAL C 0 1 Y N N -1.971 8.857  2.362  2.654  0.873  -0.372 CAL 1YO 8  
1YO CAM CAM C 0 1 Y N N -2.428 10.108 2.758  1.943  0.016  0.447  CAM 1YO 9  
1YO CAN CAN C 0 1 Y N N 0.391  12.810 1.861  -2.141 -0.041 0.089  CAN 1YO 10 
1YO NAB NAB N 0 1 N N N 1.647  13.107 0.078  -3.549 -1.140 -1.582 NAB 1YO 11 
1YO NAI NAI N 0 1 Y N N 0.789  14.548 2.831  -3.670 0.847  1.270  NAI 1YO 12 
1YO NAJ NAJ N 0 1 Y N N 0.235  13.568 2.944  -2.400 0.699  1.142  NAJ 1YO 13 
1YO NAO NAO N 0 1 Y N N 1.171  13.479 1.021  -3.342 -0.377 -0.468 NAO 1YO 14 
1YO SAK SAK S 0 1 N N N -0.872 11.743 1.290  -0.547 -0.516 -0.491 SAK 1YO 15 
1YO HAC HAC H 0 1 N N N -0.838 8.907  0.665  1.531  1.821  -1.920 HAC 1YO 16 
1YO HAA HAA H 0 1 N N N -0.035 9.471  2.170  1.203  2.435  -0.282 HAA 1YO 17 
1YO HAB HAB H 0 1 N N N -0.338 7.719  1.916  2.716  2.875  -1.111 HAB 1YO 18 
1YO HAD HAD H 0 1 N N N -4.813 7.073  2.825  5.639  -0.699 -0.339 HAD 1YO 19 
1YO HAE HAE H 0 1 N N N -5.619 9.295  3.542  4.377  -2.216 1.135  HAE 1YO 20 
1YO HAF HAF H 0 1 N N N -2.458 6.781  2.141  4.534  1.278  -1.306 HAF 1YO 21 
1YO HAG HAG H 0 1 N N N -4.102 11.240 3.477  2.011  -1.758 1.638  HAG 1YO 22 
1YO HAH HAH H 0 1 N N N 2.017  15.441 1.299  -5.362 0.167  0.172  HAH 1YO 23 
1YO HAI HAI H 0 1 N N N -0.685 10.821 3.518  0.248  -0.096 1.738  HAI 1YO 24 
1YO HAJ HAJ H 0 1 N N N -2.037 11.997 3.394  0.316  1.368  0.727  HAJ 1YO 25 
1YO HAL HAL H 0 1 N N N 1.258  12.218 -0.164 -3.564 -0.569 -2.414 HAL 1YO 26 
1YO HAK HAK H 0 1 N N N 1.475  13.758 -0.661 -2.855 -1.869 -1.655 HAK 1YO 27 
# 
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 
1YO NAB NAO SING N N 1  
1YO NAO CAG SING Y N 2  
1YO NAO CAN SING Y N 3  
1YO SAK CAN SING N N 4  
1YO SAK CAH SING N N 5  
1YO CAG NAI DOUB Y N 6  
1YO CAA CAL SING N N 7  
1YO CAN NAJ DOUB Y N 8  
1YO CAL CAE DOUB Y N 9  
1YO CAL CAM SING Y N 10 
1YO CAE CAC SING Y N 11 
1YO CAM CAH SING N N 12 
1YO CAM CAF DOUB Y N 13 
1YO CAC CAD DOUB Y N 14 
1YO NAI NAJ SING Y N 15 
1YO CAF CAD SING Y N 16 
1YO CAA HAC SING N N 17 
1YO CAA HAA SING N N 18 
1YO CAA HAB SING N N 19 
1YO CAC HAD SING N N 20 
1YO CAD HAE SING N N 21 
1YO CAE HAF SING N N 22 
1YO CAF HAG SING N N 23 
1YO CAG HAH SING N N 24 
1YO CAH HAI SING N N 25 
1YO CAH HAJ SING N N 26 
1YO NAB HAL SING N N 27 
1YO NAB HAK SING N N 28 
# 
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 
1YO SMILES           ACDLabs              12.01 "S(c1nncn1N)Cc2ccccc2C"                                                           
1YO InChI            InChI                1.03  "InChI=1S/C10H12N4S/c1-8-4-2-3-5-9(8)6-15-10-13-12-7-14(10)11/h2-5,7H,6,11H2,1H3" 
1YO InChIKey         InChI                1.03  UVAUEHMNFBWZNL-UHFFFAOYSA-N                                                       
1YO SMILES_CANONICAL CACTVS               3.385 Cc1ccccc1CSc2nncn2N                                                               
1YO SMILES           CACTVS               3.385 Cc1ccccc1CSc2nncn2N                                                               
1YO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 Cc1ccccc1CSc2nncn2N                                                               
1YO SMILES           "OpenEye OEToolkits" 1.7.6 Cc1ccccc1CSc2nncn2N                                                               
# 
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 
1YO "SYSTEMATIC NAME" ACDLabs              12.01 "3-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine"    
1YO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1YO "Create component" 2013-08-06 RCSB 
1YO "Initial release"  2014-11-12 RCSB 
# 
