data_C9H
# 
_chem_comp.id                                    C9H 
_chem_comp.name                                  "5-(pentylsulfanyl)-1H-1,2,4-triazole" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H13 N3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-07-02 
_chem_comp.pdbx_modified_date                    2012-11-23 
_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                        171.263 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C9H 
_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        4B0C 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
C9H CAA  CAA  C 0 1 N N N 5.860  -36.015 -10.771 5.568  -0.883 0.001  CAA  C9H 1  
C9H CAB  CAB  C 0 1 Y N N 9.931  -33.970 -3.812  -3.368 -1.524 0.001  CAB  C9H 2  
C9H CAC  CAC  C 0 1 N N N 5.218  -36.395 -9.432  4.485  0.197  -0.000 CAC  C9H 3  
C9H CAD  CAD  C 0 1 N N N 6.258  -36.222 -8.325  3.105  -0.464 0.000  CAD  C9H 4  
C9H CAE  CAE  C 0 1 N N N 5.699  -36.605 -6.966  2.022  0.616  -0.000 CAE  C9H 5  
C9H CAF  CAF  C 0 1 N N N 6.491  -35.844 -5.920  0.642  -0.045 0.000  CAF  C9H 6  
C9H NAG  NAG  N 0 1 Y N N 10.410 -35.013 -3.127  -4.169 -0.493 0.000  NAG  C9H 7  
C9H NAH  NAH  N 0 1 Y N N 9.810  -36.042 -3.453  -3.360 0.655  -0.000 NAH  C9H 8  
C9H NAI  NAI  N 0 1 Y N N 8.947  -34.391 -4.607  -2.105 -1.097 0.001  NAI  C9H 9  
C9H SAJ  SAJ  S 0 1 N N N 7.792  -36.854 -5.150  -0.640 1.232  -0.001 SAJ  C9H 10 
C9H CAK  CAK  C 0 1 Y N N 8.890  -35.698 -4.364  -2.082 0.220  0.000  CAK  C9H 11 
C9H HAA  HAA  H 0 1 N N N 5.123  -36.135 -11.579 5.463  -1.503 0.891  HAA  C9H 12 
C9H HAAA HAAA H 0 0 N N N 6.195  -34.968 -10.733 5.463  -1.504 -0.889 HAAA C9H 13 
C9H HAAB HAAB H 0 0 N N N 6.723  -36.670 -10.963 6.551  -0.412 0.000  HAAB C9H 14 
C9H HAB  HAB  H 0 1 N N N 10.284 -32.952 -3.734  -3.679 -2.558 0.005  HAB  C9H 15 
C9H HAC  HAC  H 0 1 N N N 4.356  -35.741 -9.236  4.590  0.818  0.889  HAC  C9H 16 
C9H HACA HACA H 0 0 N N N 4.883  -37.442 -9.466  4.590  0.817  -0.891 HACA C9H 17 
C9H HAD  HAD  H 0 1 N N N 7.125  -36.861 -8.547  3.000  -1.085 -0.889 HAD  C9H 18 
C9H HADA HADA H 0 0 N N N 6.576  -35.169 -8.296  3.000  -1.084 0.891  HADA C9H 19 
C9H HAE  HAE  H 0 1 N N N 4.635  -36.331 -6.906  2.127  1.237  0.889  HAE  C9H 20 
C9H HAEA HAEA H 0 0 N N N 5.808  -37.688 -6.806  2.127  1.236  -0.891 HAEA C9H 21 
C9H HAF  HAF  H 0 1 N N N 6.960  -34.972 -6.400  0.537  -0.666 -0.889 HAF  C9H 22 
C9H HAFA HAFA H 0 0 N N N 5.800  -35.503 -5.135  0.537  -0.665 0.891  HAFA C9H 23 
C9H HNAH HNAH H 0 0 N N N 9.980  -36.963 -3.102  -3.660 1.578  -0.001 HNAH C9H 24 
# 
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 
C9H CAA CAC  SING N N 1  
C9H CAB NAG  DOUB Y N 2  
C9H CAB NAI  SING Y N 3  
C9H CAC CAD  SING N N 4  
C9H CAD CAE  SING N N 5  
C9H CAE CAF  SING N N 6  
C9H CAF SAJ  SING N N 7  
C9H NAG NAH  SING Y N 8  
C9H NAH CAK  SING Y N 9  
C9H NAI CAK  DOUB Y N 10 
C9H SAJ CAK  SING N N 11 
C9H CAA HAA  SING N N 12 
C9H CAA HAAA SING N N 13 
C9H CAA HAAB SING N N 14 
C9H CAB HAB  SING N N 15 
C9H CAC HAC  SING N N 16 
C9H CAC HACA SING N N 17 
C9H CAD HAD  SING N N 18 
C9H CAD HADA SING N N 19 
C9H CAE HAE  SING N N 20 
C9H CAE HAEA SING N N 21 
C9H CAF HAF  SING N N 22 
C9H CAF HAFA SING N N 23 
C9H NAH HNAH SING N N 24 
# 
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 
C9H InChI            InChI                1.03  "InChI=1S/C7H13N3S/c1-2-3-4-5-11-7-8-6-9-10-7/h6H,2-5H2,1H3,(H,8,9,10)" 
C9H InChIKey         InChI                1.03  YDSWCAZMHZEBFW-UHFFFAOYSA-N                                             
C9H SMILES           ACDLabs              12.01 "S(c1ncnn1)CCCCC"                                                       
C9H SMILES_CANONICAL CACTVS               3.370 "CCCCCSc1[nH]ncn1"                                                      
C9H SMILES           CACTVS               3.370 "CCCCCSc1[nH]ncn1"                                                      
C9H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCSc1[nH]ncn1"                                                      
C9H SMILES           "OpenEye OEToolkits" 1.7.6 "CCCCCSc1[nH]ncn1"                                                      
# 
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 
C9H "SYSTEMATIC NAME" ACDLabs              12.01 "5-(pentylsulfanyl)-1H-1,2,4-triazole" 
C9H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 5-pentylsulfanyl-1H-1,2,4-triazole     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
C9H "Create component" 2012-07-02 EBI  
C9H "Initial release"  2012-11-23 RCSB 
# 
