data_VZZ # _chem_comp.id VZZ _chem_comp.name "11-[(MERCAPTOCARBONYL)OXY]UNDECANOIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H22 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-07-26 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 262.366 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VZZ _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 ? _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 VZZ O3 O3 O 0 1 N N N 17.656 46.064 -0.005 7.998 -1.329 0.001 O3 VZZ 1 VZZ C12 C12 C 0 1 N N N 18.354 46.611 0.869 8.079 -0.124 0.001 C12 VZZ 2 VZZ O4 O4 O 0 1 N N N 19.576 46.420 1.048 9.283 0.468 -0.004 O4 VZZ 3 VZZ C11 C11 C 0 1 N N N 17.645 47.597 1.798 6.827 0.715 0.001 C11 VZZ 4 VZZ C10 C10 C 0 1 N N N 18.493 48.847 2.052 5.600 -0.199 0.001 C10 VZZ 5 VZZ C9 C9 C 0 1 N N N 18.890 48.964 3.524 4.329 0.652 0.001 C9 VZZ 6 VZZ C8 C8 C 0 1 N N N 17.915 49.886 4.266 3.102 -0.262 0.001 C8 VZZ 7 VZZ C7 C7 C 0 1 N N N 18.641 50.870 5.197 1.831 0.590 0.001 C7 VZZ 8 VZZ C6 C6 C 0 1 N N N 18.963 50.268 6.579 0.605 -0.325 0.000 C6 VZZ 9 VZZ C5 C5 C 0 1 N N N 17.870 49.323 7.101 -0.666 0.527 0.001 C5 VZZ 10 VZZ C4 C4 C 0 1 N N N 18.451 47.937 7.392 -1.893 -0.388 0.000 C4 VZZ 11 VZZ C3 C3 C 0 1 N N N 17.375 46.932 7.806 -3.164 0.464 0.000 C3 VZZ 12 VZZ C2 C2 C 0 1 N N N 17.060 47.019 9.302 -4.391 -0.450 -0.000 C2 VZZ 13 VZZ O2 O2 O 0 1 N N N 18.131 46.505 10.127 -5.597 0.358 -0.000 O2 VZZ 14 VZZ C1 C1 C 0 1 N N N 17.733 46.355 11.432 -6.773 -0.299 -0.000 C1 VZZ 15 VZZ O1 O1 O 0 1 N N N 17.266 47.307 12.064 -6.791 -1.514 -0.001 O1 VZZ 16 VZZ S1 S1 S 0 1 N N N 17.885 44.792 12.240 -8.286 0.604 -0.000 S1 VZZ 17 VZZ HO4 HO4 H 0 1 N N N 19.895 45.790 0.412 10.057 -0.112 -0.008 HO4 VZZ 18 VZZ H111 1H11 H 0 0 N N N 16.697 47.902 1.331 6.811 1.344 0.891 H111 VZZ 19 VZZ H112 2H11 H 0 0 N N N 17.472 47.097 2.762 6.811 1.344 -0.888 H112 VZZ 20 VZZ H101 1H10 H 0 0 N N N 19.406 48.786 1.442 5.616 -0.828 -0.889 H101 VZZ 21 VZZ H102 2H10 H 0 0 N N N 17.897 49.731 1.783 5.616 -0.829 0.891 H102 VZZ 22 VZZ H91 1H9 H 0 1 N N N 18.866 47.966 3.986 4.313 1.281 0.891 H91 VZZ 23 VZZ H92 2H9 H 0 1 N N N 19.903 49.387 3.589 4.313 1.282 -0.889 H92 VZZ 24 VZZ H81 1H8 H 0 1 N N N 17.344 50.463 3.523 3.118 -0.891 -0.890 H81 VZZ 25 VZZ H82 2H8 H 0 1 N N N 17.257 49.257 4.884 3.118 -0.892 0.890 H82 VZZ 26 VZZ H71 1H7 H 0 1 N N N 19.587 51.163 4.719 1.815 1.218 0.891 H71 VZZ 27 VZZ H72 2H7 H 0 1 N N N 17.971 51.728 5.358 1.816 1.219 -0.889 H72 VZZ 28 VZZ H61 1H6 H 0 1 N N N 19.900 49.697 6.495 0.621 -0.954 -0.890 H61 VZZ 29 VZZ H62 2H6 H 0 1 N N N 19.040 51.104 7.290 0.620 -0.954 0.890 H62 VZZ 30 VZZ H51 1H5 H 0 1 N N N 17.448 49.738 8.028 -0.682 1.156 0.891 H51 VZZ 31 VZZ H52 2H5 H 0 1 N N N 17.087 49.227 6.334 -0.682 1.156 -0.889 H52 VZZ 32 VZZ H41 1H4 H 0 1 N N N 18.944 47.566 6.481 -1.877 -1.016 -0.890 H41 VZZ 33 VZZ H42 2H4 H 0 1 N N N 19.160 48.036 8.227 -1.877 -1.017 0.890 H42 VZZ 34 VZZ H31 1H3 H 0 1 N N N 16.457 47.145 7.239 -3.180 1.093 0.890 H31 VZZ 35 VZZ H32 2H3 H 0 1 N N N 17.751 45.920 7.593 -3.180 1.094 -0.890 H32 VZZ 36 VZZ H21 1H2 H 0 1 N N N 16.897 48.075 9.562 -4.375 -1.079 -0.890 H21 VZZ 37 VZZ H22 2H2 H 0 1 N N N 16.167 46.406 9.492 -4.375 -1.080 0.890 H22 VZZ 38 VZZ HS1 HS1 H 0 1 N N N 17.922 43.845 11.350 -9.208 -0.463 -0.001 HS1 VZZ 39 # 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 VZZ O3 C12 DOUB N N 1 VZZ C12 O4 SING N N 2 VZZ C12 C11 SING N N 3 VZZ O4 HO4 SING N N 4 VZZ C11 C10 SING N N 5 VZZ C11 H111 SING N N 6 VZZ C11 H112 SING N N 7 VZZ C10 C9 SING N N 8 VZZ C10 H101 SING N N 9 VZZ C10 H102 SING N N 10 VZZ C9 C8 SING N N 11 VZZ C9 H91 SING N N 12 VZZ C9 H92 SING N N 13 VZZ C8 C7 SING N N 14 VZZ C8 H81 SING N N 15 VZZ C8 H82 SING N N 16 VZZ C7 C6 SING N N 17 VZZ C7 H71 SING N N 18 VZZ C7 H72 SING N N 19 VZZ C6 C5 SING N N 20 VZZ C6 H61 SING N N 21 VZZ C6 H62 SING N N 22 VZZ C5 C4 SING N N 23 VZZ C5 H51 SING N N 24 VZZ C5 H52 SING N N 25 VZZ C4 C3 SING N N 26 VZZ C4 H41 SING N N 27 VZZ C4 H42 SING N N 28 VZZ C3 C2 SING N N 29 VZZ C3 H31 SING N N 30 VZZ C3 H32 SING N N 31 VZZ C2 O2 SING N N 32 VZZ C2 H21 SING N N 33 VZZ C2 H22 SING N N 34 VZZ O2 C1 SING N N 35 VZZ C1 O1 DOUB N N 36 VZZ C1 S1 SING N N 37 VZZ S1 HS1 SING N N 38 # 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 VZZ SMILES ACDLabs 10.04 "O=C(OCCCCCCCCCCC(=O)O)S" VZZ SMILES_CANONICAL CACTVS 3.341 "OC(=O)CCCCCCCCCCOC(S)=O" VZZ SMILES CACTVS 3.341 "OC(=O)CCCCCCCCCCOC(S)=O" VZZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CCCCCOC(=O)S)CCCCC(=O)O" VZZ SMILES "OpenEye OEToolkits" 1.5.0 "C(CCCCCOC(=O)S)CCCCC(=O)O" VZZ InChI InChI 1.03 "InChI=1S/C12H22O4S/c13-11(14)9-7-5-3-1-2-4-6-8-10-16-12(15)17/h1-10H2,(H,13,14)(H,15,17)" VZZ InChIKey InChI 1.03 XSZQJZYGKSSUAF-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 VZZ "SYSTEMATIC NAME" ACDLabs 10.04 "11-[(sulfanylcarbonyl)oxy]undecanoic acid" VZZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "11-sulfanylcarbonyloxyundecanoic 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 VZZ "Create component" 2007-07-26 RCSB VZZ "Modify descriptor" 2011-06-04 RCSB #