data_ZB6 # _chem_comp.id ZB6 _chem_comp.name "(2R,6R)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H17 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-05 _chem_comp.pdbx_modified_date 2014-05-16 _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 231.312 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZB6 _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 4KZ6 _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 ZB6 C01 C01 C 0 1 N N N 77.519 7.714 27.745 -2.065 2.576 -0.148 C01 ZB6 1 ZB6 C02 C02 C 0 1 N N R 78.689 8.018 28.617 -2.313 1.114 -0.522 C02 ZB6 2 ZB6 C03 C03 C 0 1 N N N 79.705 8.771 27.832 -3.411 0.534 0.375 C03 ZB6 3 ZB6 C04 C04 C 0 1 N N N 80.491 7.863 26.915 -3.557 -0.963 0.093 C04 ZB6 4 ZB6 C05 C05 C 0 1 N N N 81.033 6.659 27.658 -2.242 -1.676 0.416 C05 ZB6 5 ZB6 C06 C06 C 0 1 N N R 79.997 5.944 28.467 -1.131 -1.121 -0.481 C06 ZB6 6 ZB6 N07 N07 N 0 1 N N N 79.219 6.856 29.234 -1.081 0.339 -0.323 N07 ZB6 7 ZB6 C08 C08 C 0 1 N N N 78.924 6.715 30.649 0.073 0.955 -0.000 C08 ZB6 8 ZB6 O09 O09 O 0 1 N N N 78.249 7.591 31.160 0.072 2.134 0.286 O09 ZB6 9 ZB6 C10 C10 C 0 1 N N N 79.374 5.600 31.539 1.366 0.180 0.004 C10 ZB6 10 ZB6 C11 C11 C 0 1 N N N 79.696 5.955 32.953 2.544 1.154 0.072 C11 ZB6 11 ZB6 S12 S12 S 0 1 N N N 80.750 4.830 33.817 4.100 0.221 0.077 S12 ZB6 12 ZB6 C13 C13 C 0 1 N N N 79.224 4.987 27.606 0.191 -1.719 -0.075 C13 ZB6 13 ZB6 O14 O14 O 0 1 N N N 79.564 4.849 26.396 0.450 -1.876 1.095 O14 ZB6 14 ZB6 O15 O15 O 0 1 N N N 78.232 4.334 28.080 1.082 -2.077 -1.013 O15 ZB6 15 ZB6 H1 H1 H 0 1 N N N 76.766 7.157 28.322 -1.304 2.996 -0.807 H1 ZB6 16 ZB6 H2 H2 H 0 1 N N N 77.080 8.654 27.380 -2.991 3.141 -0.257 H2 ZB6 17 ZB6 H3 H3 H 0 1 N N N 77.848 7.106 26.889 -1.723 2.635 0.885 H3 ZB6 18 ZB6 H4 H4 H 0 1 N N N 78.332 8.690 29.411 -2.620 1.050 -1.566 H4 ZB6 19 ZB6 H5 H5 H 0 1 N N N 80.400 9.262 28.528 -3.142 0.682 1.421 H5 ZB6 20 ZB6 H6 H6 H 0 1 N N N 79.193 9.533 27.226 -4.355 1.037 0.167 H6 ZB6 21 ZB6 H7 H7 H 0 1 N N N 81.332 8.428 26.488 -4.355 -1.374 0.712 H7 ZB6 22 ZB6 H8 H8 H 0 1 N N N 79.833 7.517 26.105 -3.802 -1.112 -0.959 H8 ZB6 23 ZB6 H9 H9 H 0 1 N N N 81.449 5.954 26.923 -1.985 -1.507 1.462 H9 ZB6 24 ZB6 H10 H10 H 0 1 N N N 81.832 6.997 28.335 -2.354 -2.746 0.237 H10 ZB6 25 ZB6 H11 H11 H 0 1 N N N 80.552 5.321 29.184 -1.343 -1.369 -1.521 H11 ZB6 26 ZB6 H12 H12 H 0 1 N N N 78.573 4.847 31.559 1.390 -0.480 0.871 H12 ZB6 27 ZB6 H13 H13 H 0 1 N N N 80.278 5.162 31.092 1.437 -0.414 -0.907 H13 ZB6 28 ZB6 H14 H14 H 0 1 N N N 80.187 6.939 32.949 2.520 1.814 -0.795 H14 ZB6 29 ZB6 H15 H15 H 0 1 N N N 78.748 6.020 33.507 2.473 1.748 0.983 H15 ZB6 30 ZB6 H16 H16 H 0 1 N N N 80.845 5.392 34.986 5.032 1.188 0.138 H16 ZB6 31 ZB6 H17 H17 H 0 1 N N N 77.856 3.789 27.398 1.917 -2.456 -0.704 H17 ZB6 32 # 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 ZB6 O14 C13 DOUB N N 1 ZB6 C04 C05 SING N N 2 ZB6 C04 C03 SING N N 3 ZB6 C13 O15 SING N N 4 ZB6 C13 C06 SING N N 5 ZB6 C05 C06 SING N N 6 ZB6 C01 C02 SING N N 7 ZB6 C03 C02 SING N N 8 ZB6 C06 N07 SING N N 9 ZB6 C02 N07 SING N N 10 ZB6 N07 C08 SING N N 11 ZB6 C08 O09 DOUB N N 12 ZB6 C08 C10 SING N N 13 ZB6 C10 C11 SING N N 14 ZB6 C11 S12 SING N N 15 ZB6 C01 H1 SING N N 16 ZB6 C01 H2 SING N N 17 ZB6 C01 H3 SING N N 18 ZB6 C02 H4 SING N N 19 ZB6 C03 H5 SING N N 20 ZB6 C03 H6 SING N N 21 ZB6 C04 H7 SING N N 22 ZB6 C04 H8 SING N N 23 ZB6 C05 H9 SING N N 24 ZB6 C05 H10 SING N N 25 ZB6 C06 H11 SING N N 26 ZB6 C10 H12 SING N N 27 ZB6 C10 H13 SING N N 28 ZB6 C11 H14 SING N N 29 ZB6 C11 H15 SING N N 30 ZB6 S12 H16 SING N N 31 ZB6 O15 H17 SING N N 32 # 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 ZB6 SMILES ACDLabs 12.01 "O=C(N1C(C(=O)O)CCCC1C)CCS" ZB6 InChI InChI 1.03 "InChI=1S/C10H17NO3S/c1-7-3-2-4-8(10(13)14)11(7)9(12)5-6-15/h7-8,15H,2-6H2,1H3,(H,13,14)/t7-,8-/m1/s1" ZB6 InChIKey InChI 1.03 UHIOKYGCFGNNCU-HTQZYQBOSA-N ZB6 SMILES_CANONICAL CACTVS 3.370 "C[C@@H]1CCC[C@@H](N1C(=O)CCS)C(O)=O" ZB6 SMILES CACTVS 3.370 "C[CH]1CCC[CH](N1C(=O)CCS)C(O)=O" ZB6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1CCC[C@@H](N1C(=O)CCS)C(=O)O" ZB6 SMILES "OpenEye OEToolkits" 1.7.6 "CC1CCCC(N1C(=O)CCS)C(=O)O" # 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 ZB6 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,6R)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid" ZB6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,6R)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ZB6 "Create component" 2013-06-05 RCSB ZB6 "Initial release" 2014-05-21 RCSB #