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 #