data_E7L # _chem_comp.id E7L _chem_comp.name "S-(2-acetamidoethyl) (2R)-2-azanyl-4-methyl-pentanethioate" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H20 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-11 _chem_comp.pdbx_modified_date 2020-06-19 _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 232.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E7L _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 6KSV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 E7L N N1 N 0 1 N N N 19.296 10.641 32.963 3.275 1.929 0.475 N E7L 1 E7L CA C1 C 0 1 N N R 18.558 9.457 32.450 2.568 0.642 0.444 CA E7L 2 E7L C C2 C 0 1 N N N 19.491 8.406 31.810 1.111 0.876 0.140 C E7L 3 E7L O O1 O 0 1 N N N 19.129 7.831 30.784 0.759 1.913 -0.382 O E7L 4 E7L CB C3 C 0 1 N N N 17.705 8.753 33.526 3.178 -0.250 -0.639 CB E7L 5 E7L CG C4 C 0 1 N N N 16.432 8.209 32.855 4.622 -0.590 -0.266 CG E7L 6 E7L CD1 C5 C 0 1 N N N 16.679 6.800 32.346 4.634 -1.436 1.008 CD1 E7L 7 E7L CD2 C6 C 0 1 N N N 15.255 8.207 33.846 5.272 -1.377 -1.407 CD2 E7L 8 E7L CAB C7 C 0 1 N N N 22.513 10.678 30.606 -5.171 -0.363 -0.139 CAB E7L 9 E7L CAC C8 C 0 1 N N N 22.668 11.011 32.106 -6.425 0.320 -0.621 CAC E7L 10 E7L CAE C9 C 0 1 N N N 23.376 8.456 31.249 -2.760 -0.409 0.208 CAE E7L 11 E7L CAF C10 C 0 1 N N N 22.187 7.528 31.396 -1.555 0.499 -0.046 CAF E7L 12 E7L NAA N2 N 0 1 N N N 22.902 9.445 30.272 -3.979 0.254 -0.261 NAA E7L 13 E7L OAD O2 O 0 1 N N N 22.093 11.500 29.784 -5.235 -1.467 0.359 OAD E7L 14 E7L SAG S1 S 0 1 N N N 20.997 8.034 32.707 -0.049 -0.321 0.533 SAG E7L 15 E7L H1 H1 H 0 1 N N N 18.649 11.289 33.366 3.202 2.403 -0.413 H1 E7L 16 E7L H2 H2 H 0 1 N N N 19.952 10.349 33.659 2.934 2.511 1.224 H2 E7L 17 E7L H4 H4 H 0 1 N N N 17.870 9.802 31.664 2.663 0.152 1.413 H4 E7L 18 E7L H5 H5 H 0 1 N N N 18.276 7.923 33.969 2.598 -1.169 -0.723 H5 E7L 19 E7L H6 H6 H 0 1 N N N 17.432 9.471 34.313 3.163 0.276 -1.594 H6 E7L 20 E7L H7 H7 H 0 1 N N N 16.176 8.857 32.004 5.180 0.331 -0.097 H7 E7L 21 E7L H8 H8 H 0 1 N N N 15.766 6.417 31.868 4.076 -2.357 0.838 H8 E7L 22 E7L H9 H9 H 0 1 N N N 17.499 6.814 31.613 5.663 -1.679 1.274 H9 E7L 23 E7L H10 H10 H 0 1 N N N 16.952 6.148 33.189 4.172 -0.876 1.821 H10 E7L 24 E7L H11 H11 H 0 1 N N N 15.081 9.230 34.211 5.263 -0.774 -2.315 H11 E7L 25 E7L H12 H12 H 0 1 N N N 14.350 7.839 33.340 6.301 -1.619 -1.141 H12 E7L 26 E7L H13 H13 H 0 1 N N N 15.492 7.550 34.696 4.714 -2.297 -1.577 H13 E7L 27 E7L H14 H14 H 0 1 N N N 22.353 12.050 32.286 -6.342 0.522 -1.688 H14 E7L 28 E7L H15 H15 H 0 1 N N N 22.040 10.330 32.699 -7.284 -0.327 -0.440 H15 E7L 29 E7L H16 H16 H 0 1 N N N 23.721 10.890 32.401 -6.558 1.259 -0.082 H16 E7L 30 E7L H17 H17 H 0 1 N N N 24.256 7.915 30.870 -2.627 -1.348 -0.331 H17 E7L 31 E7L H18 H18 H 0 1 N N N 23.625 8.935 32.208 -2.844 -0.612 1.276 H18 E7L 32 E7L H19 H19 H 0 1 N N N 21.651 7.498 30.436 -1.471 0.701 -1.114 H19 E7L 33 E7L H20 H20 H 0 1 N N N 22.561 6.522 31.638 -1.688 1.437 0.492 H20 E7L 34 E7L H21 H21 H 0 1 N N N 22.869 9.182 29.308 -3.928 1.137 -0.659 H21 E7L 35 # # 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 E7L OAD CAB DOUB N N 1 E7L NAA CAB SING N N 2 E7L NAA CAE SING N N 3 E7L CAB CAC SING N N 4 E7L O C DOUB N N 5 E7L CAE CAF SING N N 6 E7L CAF SAG SING N N 7 E7L C CA SING N N 8 E7L C SAG SING N N 9 E7L CD1 CG SING N N 10 E7L CA N SING N N 11 E7L CA CB SING N N 12 E7L CG CB SING N N 13 E7L CG CD2 SING N N 14 E7L N H1 SING N N 15 E7L N H2 SING N N 16 E7L CA H4 SING N N 17 E7L CB H5 SING N N 18 E7L CB H6 SING N N 19 E7L CG H7 SING N N 20 E7L CD1 H8 SING N N 21 E7L CD1 H9 SING N N 22 E7L CD1 H10 SING N N 23 E7L CD2 H11 SING N N 24 E7L CD2 H12 SING N N 25 E7L CD2 H13 SING N N 26 E7L CAC H14 SING N N 27 E7L CAC H15 SING N N 28 E7L CAC H16 SING N N 29 E7L CAE H17 SING N N 30 E7L CAE H18 SING N N 31 E7L CAF H19 SING N N 32 E7L CAF H20 SING N N 33 E7L NAA H21 SING N N 34 # # 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 E7L InChI InChI 1.03 "InChI=1S/C10H20N2O2S/c1-7(2)6-9(11)10(14)15-5-4-12-8(3)13/h7,9H,4-6,11H2,1-3H3,(H,12,13)/t9-/m1/s1" E7L InChIKey InChI 1.03 FGUKBCKKFXHYHQ-SECBINFHSA-N E7L SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@@H](N)C(=O)SCCNC(C)=O" E7L SMILES CACTVS 3.385 "CC(C)C[CH](N)C(=O)SCCNC(C)=O" E7L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@H](C(=O)SCCNC(=O)C)N" E7L SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)SCCNC(=O)C)N" # _pdbx_chem_comp_identifier.comp_id E7L _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{S}-(2-acetamidoethyl) (2~{R})-2-azanyl-4-methyl-pentanethioate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E7L "Create component" 2019-11-11 PDBJ E7L "Initial release" 2020-06-24 RCSB ##