data_MHT
# 
_chem_comp.id                                    MHT 
_chem_comp.name                                  "(3S)-3-(methylsulfanyl)-1-azabicyclo[2.2.2]octane" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H15 N S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-07-15 
_chem_comp.pdbx_modified_date                    2014-06-30 
_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                        157.276 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MHT 
_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        1YJW 
_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 
MHT N1  N1  N 0 1 N N N 66.294 140.004 88.645 -1.373 -0.977 -0.688 N1  MHT 1  
MHT C2  C2  C 0 1 N N N 65.990 139.277 89.910 -0.021 -1.288 -0.206 C2  MHT 2  
MHT C3  C3  C 0 1 N N S 67.260 138.505 90.457 0.483  -0.138 0.670  C3  MHT 3  
MHT S3  S3  S 0 1 N N N 66.836 136.727 90.617 1.993  0.561  -0.053 S3  MHT 4  
MHT C4  C4  C 0 1 N N N 68.444 138.772 89.491 -0.602 0.943  0.740  C4  MHT 5  
MHT C5  C5  C 0 1 N N N 68.093 138.297 88.041 -0.904 1.426  -0.684 C5  MHT 6  
MHT C6  C6  C 0 1 N N N 66.754 139.026 87.611 -1.369 0.232  -1.523 C6  MHT 7  
MHT C7  C7  C 0 1 N N N 67.367 141.022 88.899 -2.315 -0.842 0.432  C7  MHT 8  
MHT C8  C8  C 0 1 N N N 68.666 140.331 89.503 -1.876 0.322  1.326  C8  MHT 9  
MHT CM  CM  C 0 1 N N N 68.422 136.172 91.261 3.177  -0.808 0.072  CM  MHT 10 
MHT H2  H2  H 0 1 N N N 65.659 140.002 90.668 -0.046 -2.208 0.379  H2  MHT 11 
MHT H2A H2A H 0 1 N N N 65.185 138.551 89.720 0.648  -1.417 -1.057 H2A MHT 12 
MHT H3  H3  H 0 1 N N N 67.507 138.867 91.466 0.696  -0.510 1.673  H3  MHT 13 
MHT H4  H4  H 0 1 N N N 69.350 138.260 89.847 -0.267 1.771  1.366  H4  MHT 14 
MHT H5  H5  H 0 1 N N N 68.906 138.567 87.351 -1.691 2.180  -0.655 H5  MHT 15 
MHT H5A H5A H 0 1 N N N 67.948 137.207 88.028 -0.003 1.855  -1.123 H5A MHT 16 
MHT H6  H6  H 0 1 N N N 65.969 138.270 87.463 -0.689 0.091  -2.363 H6  MHT 17 
MHT H6A H6A H 0 1 N N N 66.929 139.563 86.667 -2.376 0.420  -1.896 H6A MHT 18 
MHT H7  H7  H 0 1 N N N 67.628 141.516 87.951 -3.315 -0.646 0.045  H7  MHT 19 
MHT H7A H7A H 0 1 N N N 66.992 141.771 89.612 -2.323 -1.764 1.013  H7A MHT 20 
MHT H8  H8  H 0 1 N N N 68.826 140.676 90.535 -1.673 -0.047 2.332  H8  MHT 21 
MHT H8A H8A H 0 1 N N N 69.543 140.587 88.890 -2.665 1.072  1.363  H8A MHT 22 
MHT HM  HM  H 0 1 N N N 68.388 135.087 91.436 4.137  -0.496 -0.340 HM  MHT 23 
MHT HMA HMA H 0 1 N N N 69.214 136.401 90.532 3.303  -1.085 1.119  HMA MHT 24 
MHT HMB HMB H 0 1 N N N 68.634 136.690 92.208 2.802  -1.665 -0.488 HMB MHT 25 
# 
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 
MHT C6 N1  SING N N 1  
MHT N1 C7  SING N N 2  
MHT N1 C2  SING N N 3  
MHT C2 C3  SING N N 4  
MHT C2 H2  SING N N 5  
MHT C2 H2A SING N N 6  
MHT C4 C3  SING N N 7  
MHT C3 S3  SING N N 8  
MHT C3 H3  SING N N 9  
MHT S3 CM  SING N N 10 
MHT C5 C4  SING N N 11 
MHT C4 C8  SING N N 12 
MHT C4 H4  SING N N 13 
MHT C6 C5  SING N N 14 
MHT C5 H5  SING N N 15 
MHT C5 H5A SING N N 16 
MHT C6 H6  SING N N 17 
MHT C6 H6A SING N N 18 
MHT C7 C8  SING N N 19 
MHT C7 H7  SING N N 20 
MHT C7 H7A SING N N 21 
MHT C8 H8  SING N N 22 
MHT C8 H8A SING N N 23 
MHT CM HM  SING N N 24 
MHT CM HMA SING N N 25 
MHT CM HMB SING N N 26 
# 
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 
MHT SMILES           ACDLabs              12.01 "S(C2C1CCN(CC1)C2)C"                                                   
MHT InChI            InChI                1.03  "InChI=1S/C8H15NS/c1-10-8-6-9-4-2-7(8)3-5-9/h7-8H,2-6H2,1H3/t8-/m1/s1" 
MHT InChIKey         InChI                1.03  VJFXSWNDOLSMOC-MRVPVSSYSA-N                                            
MHT SMILES_CANONICAL CACTVS               3.385 "CS[C@@H]1CN2CCC1CC2"                                                  
MHT SMILES           CACTVS               3.385 "CS[CH]1CN2CCC1CC2"                                                    
MHT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CS[C@@H]1CN2CCC1CC2"                                                  
MHT SMILES           "OpenEye OEToolkits" 1.7.6 CSC1CN2CCC1CC2                                                         
# 
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 
MHT "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-3-(methylsulfanyl)-1-azabicyclo[2.2.2]octane" 
MHT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-3-methylsulfanyl-1-azabicyclo[2.2.2]octane"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MHT "Create component"   2010-07-15 RCSB 
MHT "Modify descriptor"  2011-06-04 RCSB 
MHT "Other modification" 2014-06-30 RCSB 
# 
