data_XL3
# 
_chem_comp.id                                    XL3 
_chem_comp.name                                  propane-1-thiol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-20 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        76.161 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XL3 
_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        3BHZ 
_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 
XL3 CA  CA  C 0 1 N N N 7.148  -14.268 -1.360 2.491  -0.092 0.000  CA  XL3 1  
XL3 CB  CB  C 0 1 N N N 7.973  -15.344 -0.651 1.088  0.518  -0.000 CB  XL3 2  
XL3 CC  CC  C 0 1 N N N 9.252  -15.727 -1.398 0.045  -0.601 0.000  CC  XL3 3  
XL3 SG  SG  S 0 1 N N N 9.067  -17.290 -2.359 -1.619 0.123  -0.000 SG  XL3 4  
XL3 HA  HA  H 0 1 N N N 6.950  -13.439 -0.664 3.234  0.706  -0.000 HA  XL3 5  
XL3 HAA HAA H 0 1 N N N 7.707  -13.891 -2.229 2.619  -0.708 0.890  HAA XL3 6  
XL3 HAB HAB H 0 1 N N N 6.194  -14.700 -1.696 2.619  -0.708 -0.890 HAB XL3 7  
XL3 HB  HB  H 0 1 N N N 8.258  -14.959 0.340  0.960  1.135  0.890  HB  XL3 8  
XL3 HBA HBA H 0 1 N N N 7.348  -16.247 -0.593 0.960  1.135  -0.890 HBA XL3 9  
XL3 HC  HC  H 0 1 N N N 9.504  -14.916 -2.097 0.173  -1.217 -0.890 HC  XL3 10 
XL3 HCA HCA H 0 1 N N N 10.044 -15.884 -0.650 0.173  -1.217 0.890  HCA XL3 11 
XL3 HSG HSG H 0 1 N N N 9.023  -17.016 -3.629 -2.419 -0.958 0.000  HSG XL3 12 
# 
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 
XL3 CA CB  SING N N 1  
XL3 CA HA  SING N N 2  
XL3 CA HAA SING N N 3  
XL3 CA HAB SING N N 4  
XL3 CC CB  SING N N 5  
XL3 CB HB  SING N N 6  
XL3 CB HBA SING N N 7  
XL3 SG CC  SING N N 8  
XL3 CC HC  SING N N 9  
XL3 CC HCA SING N N 10 
XL3 SG HSG SING N N 11 
# 
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 
XL3 SMILES           ACDLabs              10.04 SCCC                                  
XL3 SMILES_CANONICAL CACTVS               3.341 CCCS                                  
XL3 SMILES           CACTVS               3.341 CCCS                                  
XL3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCS                                  
XL3 SMILES           "OpenEye OEToolkits" 1.5.0 CCCS                                  
XL3 InChI            InChI                1.03  InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3 
XL3 InChIKey         InChI                1.03  SUVIGLJNEAMWEG-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 
XL3 "SYSTEMATIC NAME" ACDLabs              10.04 propane-1-thiol 
XL3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 propane-1-thiol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XL3 "Create component"  2007-12-20 RCSB 
XL3 "Modify descriptor" 2011-06-04 RCSB 
# 
