data_KGT # _chem_comp.id KGT _chem_comp.name "N-(4-carboxy-4-oxobutanoyl)-L-cysteinylglycine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N2 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-18 _chem_comp.pdbx_modified_date 2013-07-26 _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 306.292 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KGT _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 4HGD _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 KGT C01 C01 C 0 1 N N N -27.572 -11.809 4.061 3.520 -0.039 0.340 C01 KGT 1 KGT C02 C02 C 0 1 N N N -28.667 -12.753 4.538 2.324 -0.661 -0.383 C02 KGT 2 KGT C03 C03 C 0 1 N N N -29.012 -12.847 6.013 1.055 0.015 0.069 C03 KGT 3 KGT O04 O04 O 0 1 N N N -28.253 -12.449 6.866 1.103 0.907 0.890 O04 KGT 4 KGT N05 N05 N 0 1 N N N -30.296 -13.446 6.320 -0.132 -0.372 -0.438 N05 KGT 5 KGT C06 C06 C 0 1 N N R -30.923 -13.681 7.619 -1.365 0.285 0.002 C06 KGT 6 KGT C07 C07 C 0 1 N N N -31.277 -12.412 8.363 -1.591 1.553 -0.825 C07 KGT 7 KGT S08 S08 S 0 1 N N N -32.942 -11.796 8.310 -0.189 2.681 -0.596 S08 KGT 8 KGT C09 C09 C 0 1 N N N -32.068 -14.656 7.381 -2.530 -0.652 -0.188 C09 KGT 9 KGT O10 O10 O 0 1 N N N -32.312 -14.965 6.240 -2.347 -1.760 -0.646 O10 KGT 10 KGT N11 N11 N 0 1 N N N -32.926 -15.276 8.372 -3.774 -0.259 0.151 N11 KGT 11 KGT C12 C12 C 0 1 N N N -32.915 -15.104 9.806 -4.905 -1.171 -0.034 C12 KGT 12 KGT C13 C13 C 0 1 N N N -34.318 -15.137 10.312 -6.174 -0.495 0.418 C13 KGT 13 KGT O14 O14 O 0 1 N N N -35.005 -14.079 10.317 -6.136 0.633 0.851 O14 KGT 14 KGT O15 O15 O 0 1 N N N -34.812 -16.231 10.691 -7.346 -1.145 0.341 O15 KGT 15 KGT C16 C16 C 0 1 N N N -27.817 -10.945 2.836 4.788 -0.715 -0.112 C16 KGT 16 KGT C17 C17 C 0 1 N N N -26.767 -9.905 2.485 6.101 -0.287 0.448 C17 KGT 17 KGT O18 O18 O 0 1 N N N -25.585 -10.040 2.916 7.234 -0.891 0.044 O18 KGT 18 KGT O19 O19 O 0 1 N N N -27.050 -8.899 1.785 6.149 0.605 1.269 O19 KGT 19 KGT O20 O20 O 0 1 N N N -28.828 -11.068 2.152 4.741 -1.603 -0.929 O20 KGT 20 KGT H1 H1 H 0 1 N N N -26.687 -12.426 3.847 3.572 1.025 0.107 H1 KGT 21 KGT H2 H2 H 0 1 N N N -27.350 -11.127 4.895 3.402 -0.170 1.416 H2 KGT 22 KGT H3 H3 H 0 1 N N N -29.589 -12.456 4.017 2.441 -0.530 -1.459 H3 KGT 23 KGT H4 H4 H 0 1 N N N -28.374 -13.764 4.217 2.272 -1.725 -0.150 H4 KGT 24 KGT H5 H5 H 0 1 N N N -30.830 -13.741 5.528 -0.170 -1.085 -1.094 H5 KGT 25 KGT H6 H6 H 0 1 N N N -30.188 -14.212 8.241 -1.280 0.550 1.056 H6 KGT 26 KGT H7 H7 H 0 1 N N N -31.034 -12.585 9.422 -1.676 1.288 -1.879 H7 KGT 27 KGT H8 H8 H 0 1 N N N -30.630 -11.617 7.964 -2.508 2.042 -0.498 H8 KGT 28 KGT H9 H9 H 0 1 N N N -32.858 -10.726 9.043 -0.518 3.733 -1.367 H9 KGT 29 KGT H10 H10 H 0 1 N N N -33.616 -15.906 8.016 -3.919 0.627 0.517 H10 KGT 30 KGT H11 H11 H 0 1 N N N -32.337 -15.917 10.270 -4.991 -1.435 -1.088 H11 KGT 31 KGT H12 H12 H 0 1 N N N -32.455 -14.137 10.058 -4.745 -2.074 0.555 H12 KGT 32 KGT H13 H13 H 0 1 N N N -35.716 -16.097 10.952 -8.132 -0.670 0.643 H13 KGT 33 KGT H14 H14 H 0 1 N N N -25.055 -9.308 2.623 8.062 -0.580 0.436 H14 KGT 34 # 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 KGT O19 C17 DOUB N N 1 KGT O20 C16 DOUB N N 2 KGT C17 C16 SING N N 3 KGT C17 O18 SING N N 4 KGT C16 C01 SING N N 5 KGT C01 C02 SING N N 6 KGT C02 C03 SING N N 7 KGT C03 N05 SING N N 8 KGT C03 O04 DOUB N N 9 KGT O10 C09 DOUB N N 10 KGT N05 C06 SING N N 11 KGT C09 C06 SING N N 12 KGT C09 N11 SING N N 13 KGT C06 C07 SING N N 14 KGT S08 C07 SING N N 15 KGT N11 C12 SING N N 16 KGT C12 C13 SING N N 17 KGT C13 O14 DOUB N N 18 KGT C13 O15 SING N N 19 KGT C01 H1 SING N N 20 KGT C01 H2 SING N N 21 KGT C02 H3 SING N N 22 KGT C02 H4 SING N N 23 KGT N05 H5 SING N N 24 KGT C06 H6 SING N N 25 KGT C07 H7 SING N N 26 KGT C07 H8 SING N N 27 KGT S08 H9 SING N N 28 KGT N11 H10 SING N N 29 KGT C12 H11 SING N N 30 KGT C12 H12 SING N N 31 KGT O15 H13 SING N N 32 KGT O18 H14 SING N N 33 # 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 KGT SMILES ACDLabs 12.01 "O=C(NCC(=O)O)C(NC(=O)CCC(=O)C(=O)O)CS" KGT InChI InChI 1.03 "InChI=1S/C10H14N2O7S/c13-6(10(18)19)1-2-7(14)12-5(4-20)9(17)11-3-8(15)16/h5,20H,1-4H2,(H,11,17)(H,12,14)(H,15,16)(H,18,19)/t5-/m0/s1" KGT InChIKey InChI 1.03 PMIVQUCENWNWHX-YFKPBYRVSA-N KGT SMILES_CANONICAL CACTVS 3.370 "OC(=O)CNC(=O)[C@H](CS)NC(=O)CCC(=O)C(O)=O" KGT SMILES CACTVS 3.370 "OC(=O)CNC(=O)[CH](CS)NC(=O)CCC(=O)C(O)=O" KGT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)C(=O)O" KGT SMILES "OpenEye OEToolkits" 1.7.6 "C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)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 KGT "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-carboxy-4-oxobutanoyl)-L-cysteinylglycine" KGT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[[(2R)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-2,5-bis(oxidanylidene)pentanoic 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 KGT "Create component" 2012-10-18 PDBJ KGT "Initial release" 2013-07-31 RCSB #