data_DAC # _chem_comp.id DAC _chem_comp.name "2-DECENOYL N-ACETYL CYSTEAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H25 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 271.419 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DAC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1MKA _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 DAC C1 C1 C 0 1 N N N -16.451 4.860 10.161 -1.662 0.147 0.709 C1 DAC 1 DAC O1 O1 O 0 1 N N N -16.897 5.872 9.628 -0.693 0.769 0.315 O1 DAC 2 DAC C2 C2 C 0 1 N N N -16.531 4.559 11.502 -2.792 -0.105 -0.198 C2 DAC 3 DAC C3 C3 C 0 1 N N N -16.519 5.447 12.524 -2.702 0.232 -1.481 C3 DAC 4 DAC C4 C4 C 0 1 N N N -16.366 6.932 12.227 -1.358 0.551 -2.084 C4 DAC 5 DAC C5 C5 C 0 1 N N N -17.680 7.688 12.237 -1.290 -0.011 -3.505 C5 DAC 6 DAC C6 C6 C 0 1 N N N -17.508 9.123 11.782 0.073 0.312 -4.117 C6 DAC 7 DAC C7 C7 C 0 1 N N N -18.846 9.723 11.340 0.141 -0.250 -5.538 C7 DAC 8 DAC C8 C8 C 0 1 N N N -19.833 9.838 12.478 1.506 0.073 -6.151 C8 DAC 9 DAC C9 C9 C 0 1 N N N -21.086 10.519 11.996 1.574 -0.489 -7.572 C9 DAC 10 DAC C10 C10 C 0 1 N N N -22.013 10.787 13.123 2.938 -0.165 -8.184 C10 DAC 11 DAC S S S 0 1 N N N -15.705 3.542 9.244 -1.713 -0.449 2.366 S DAC 12 DAC "C1'" "C1'" C 0 1 N N N -15.721 4.265 7.615 -0.112 0.147 2.964 "C1'" DAC 13 DAC "C2'" "C2'" C 0 1 N N N -16.065 3.225 6.606 0.071 -0.265 4.426 "C2'" DAC 14 DAC "N3'" "N3'" N 0 1 N N N -16.439 3.820 5.332 1.367 0.217 4.910 "N3'" DAC 15 DAC "C4'" "C4'" C 0 1 N N N -17.280 3.245 4.484 1.747 -0.029 6.179 "C4'" DAC 16 DAC "O4'" "O4'" O 0 1 N N N -17.805 2.150 4.721 1.016 -0.651 6.920 "O4'" DAC 17 DAC "C5'" "C5'" C 0 1 N N N -17.551 3.999 3.223 3.080 0.466 6.677 "C5'" DAC 18 DAC H2 H2 H 0 1 N N N -16.613 3.496 11.787 -3.694 -0.564 0.177 H2 DAC 19 DAC H3 H3 H 0 1 N N N -16.625 4.994 13.524 -3.592 0.277 -2.091 H3 DAC 20 DAC H41 1H4 H 0 1 N N N -15.634 7.401 12.925 -0.572 0.102 -1.477 H41 DAC 21 DAC H42 2H4 H 0 1 N N N -15.827 7.088 11.263 -1.221 1.632 -2.115 H42 DAC 22 DAC H51 1H5 H 0 1 N N N -18.455 7.161 11.633 -2.076 0.437 -4.112 H51 DAC 23 DAC H52 2H5 H 0 1 N N N -18.170 7.635 13.236 -1.427 -1.092 -3.475 H52 DAC 24 DAC H61 1H6 H 0 1 N N N -17.016 9.746 12.564 0.860 -0.136 -3.511 H61 DAC 25 DAC H62 2H6 H 0 1 N N N -16.734 9.211 10.984 0.210 1.393 -4.148 H62 DAC 26 DAC H71 1H7 H 0 1 N N N -18.697 10.706 10.836 -0.644 0.198 -6.145 H71 DAC 27 DAC H72 2H7 H 0 1 N N N -19.280 9.149 10.488 0.004 -1.331 -5.508 H72 DAC 28 DAC H81 1H8 H 0 1 N N N -20.046 8.850 12.949 2.292 -0.375 -5.544 H81 DAC 29 DAC H82 2H8 H 0 1 N N N -19.392 10.348 13.365 1.643 1.154 -6.181 H82 DAC 30 DAC H91 1H9 H 0 1 N N N -20.855 11.447 11.423 0.787 -0.040 -8.178 H91 DAC 31 DAC H92 2H9 H 0 1 N N N -21.583 9.938 11.183 1.437 -1.570 -7.541 H92 DAC 32 DAC H101 1H10 H 0 0 N N N -22.941 11.291 12.766 2.987 -0.566 -9.196 H101 DAC 33 DAC H102 2H10 H 0 0 N N N -22.243 9.858 13.695 3.075 0.915 -8.214 H102 DAC 34 DAC H103 3H10 H 0 0 N N N -21.516 11.367 13.935 3.724 -0.614 -7.577 H103 DAC 35 DAC "H1'1" "1H1'" H 0 0 N N N -16.398 5.148 7.554 0.685 -0.287 2.361 "H1'1" DAC 36 DAC "H1'2" "2H1'" H 0 0 N N N -14.762 4.780 7.375 -0.076 1.233 2.885 "H1'2" DAC 37 DAC "H2'1" "1H2'" H 0 0 N N N -15.238 2.486 6.484 -0.726 0.169 5.029 "H2'1" DAC 38 DAC "H2'2" "2H2'" H 0 0 N N N -16.857 2.537 6.983 0.036 -1.351 4.504 "H2'2" DAC 39 DAC "HN'" "HN'" H 0 1 N N N -16.080 4.717 5.005 1.952 0.714 4.317 "HN'" DAC 40 DAC "H5'1" "1H5'" H 0 0 N N N -18.258 3.515 2.509 3.211 0.172 7.718 "H5'1" DAC 41 DAC "H5'2" "2H5'" H 0 0 N N N -17.901 5.029 3.465 3.877 0.032 6.074 "H5'2" DAC 42 DAC "H5'3" "3H5'" H 0 0 N N N -16.590 4.231 2.706 3.115 1.552 6.598 "H5'3" DAC 43 # 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 DAC C1 O1 DOUB N N 1 DAC C1 C2 SING N N 2 DAC C1 S SING N N 3 DAC C2 C3 DOUB N Z 4 DAC C2 H2 SING N N 5 DAC C3 C4 SING N N 6 DAC C3 H3 SING N N 7 DAC C4 C5 SING N N 8 DAC C4 H41 SING N N 9 DAC C4 H42 SING N N 10 DAC C5 C6 SING N N 11 DAC C5 H51 SING N N 12 DAC C5 H52 SING N N 13 DAC C6 C7 SING N N 14 DAC C6 H61 SING N N 15 DAC C6 H62 SING N N 16 DAC C7 C8 SING N N 17 DAC C7 H71 SING N N 18 DAC C7 H72 SING N N 19 DAC C8 C9 SING N N 20 DAC C8 H81 SING N N 21 DAC C8 H82 SING N N 22 DAC C9 C10 SING N N 23 DAC C9 H91 SING N N 24 DAC C9 H92 SING N N 25 DAC C10 H101 SING N N 26 DAC C10 H102 SING N N 27 DAC C10 H103 SING N N 28 DAC S "C1'" SING N N 29 DAC "C1'" "C2'" SING N N 30 DAC "C1'" "H1'1" SING N N 31 DAC "C1'" "H1'2" SING N N 32 DAC "C2'" "N3'" SING N N 33 DAC "C2'" "H2'1" SING N N 34 DAC "C2'" "H2'2" SING N N 35 DAC "N3'" "C4'" SING N N 36 DAC "N3'" "HN'" SING N N 37 DAC "C4'" "O4'" DOUB N N 38 DAC "C4'" "C5'" SING N N 39 DAC "C5'" "H5'1" SING N N 40 DAC "C5'" "H5'2" SING N N 41 DAC "C5'" "H5'3" SING N N 42 # 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 DAC SMILES ACDLabs 10.04 "O=C(SCCNC(=O)C)\C=C/CCCCCCC" DAC SMILES_CANONICAL CACTVS 3.341 "CCCCCCC\C=C/C(=O)SCCNC(C)=O" DAC SMILES CACTVS 3.341 "CCCCCCCC=CC(=O)SCCNC(C)=O" DAC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCC\C=C/C(=O)SCCNC(=O)C" DAC SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCC=CC(=O)SCCNC(=O)C" DAC InChI InChI 1.03 "InChI=1S/C14H25NO2S/c1-3-4-5-6-7-8-9-10-14(17)18-12-11-15-13(2)16/h9-10H,3-8,11-12H2,1-2H3,(H,15,16)/b10-9-" DAC InChIKey InChI 1.03 HYDKTIAWESXLEF-KTKRTIGZSA-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 DAC "SYSTEMATIC NAME" ACDLabs 10.04 "S-[2-(acetylamino)ethyl] (2Z)-dec-2-enethioate" DAC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "S-(2-acetamidoethyl) (Z)-dec-2-enethioate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DAC "Create component" 1999-07-08 RCSB DAC "Modify descriptor" 2011-06-04 RCSB #