data_MUD # _chem_comp.id MUD _chem_comp.name "N-{[(1R)-1-carboxy-2-(methylsulfanyl)ethyl]carbamoyl}-L-glutamic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 N2 O7 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(S)-2-(3-((R)-1-carboxy-2-methylthio)ethyl)ureido)pentanedioic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-05 _chem_comp.pdbx_modified_date 2020-06-17 _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 308.308 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MUD _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 3D7G _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 MUD O3 O3 O 0 1 N N N 13.749 48.411 40.676 -5.016 -2.625 1.175 O3 MUD 1 MUD C2 C2 C 0 1 N N N 13.802 47.170 40.463 -4.677 -1.344 0.963 C2 MUD 2 MUD O1 O1 O 0 1 N N N 13.009 46.598 39.681 -5.387 -0.456 1.372 O1 MUD 3 MUD C4 C4 C 0 1 N N N 14.892 46.387 41.176 -3.411 -1.013 0.215 C4 MUD 4 MUD C5 C5 C 0 1 N N N 14.725 44.853 41.234 -3.262 0.506 0.113 C5 MUD 5 MUD C6 C6 C 0 1 N N S 16.031 44.122 41.646 -1.976 0.842 -0.646 C6 MUD 6 MUD C7 C7 C 0 1 N N N 16.975 44.314 40.437 -1.891 2.332 -0.854 C7 MUD 7 MUD O8 O8 O 0 1 N N N 16.870 43.568 39.392 -0.959 2.953 -0.401 O8 MUD 8 MUD O9 O9 O 0 1 N N N 17.884 45.206 40.459 -2.850 2.970 -1.543 O9 MUD 9 MUD N10 N10 N 0 1 N N N 16.714 44.835 42.720 -0.819 0.390 0.130 N10 MUD 10 MUD C11 C11 C 0 1 N N N 17.945 44.448 43.060 0.342 0.106 -0.495 C11 MUD 11 MUD O20 O20 O 0 1 N N N 18.393 43.406 42.549 0.427 0.225 -1.702 O20 MUD 12 MUD N12 N12 N 0 1 N N N 18.660 45.223 43.879 1.407 -0.309 0.219 N12 MUD 13 MUD C13 C13 C 0 1 N N R 19.969 44.880 44.399 2.668 -0.618 -0.460 C13 MUD 14 MUD C17 C17 C 0 1 N N N 20.123 45.482 45.779 2.633 -2.038 -0.963 C17 MUD 15 MUD O18 O18 O 0 1 N N N 20.649 44.778 46.672 3.688 -2.543 -1.621 O18 MUD 16 MUD O19 O19 O 0 1 N N N 19.670 46.641 45.976 1.655 -2.722 -0.775 O19 MUD 17 MUD C14 C14 C 0 1 N N N 20.872 45.685 43.453 3.829 -0.454 0.522 C14 MUD 18 MUD S15 S15 S 0 1 N N N 22.584 45.533 43.937 3.871 1.256 1.129 S15 MUD 19 MUD C16 C16 C 0 1 N N N 23.065 45.726 42.241 5.289 1.253 2.260 C16 MUD 20 MUD HO3 HO3 H 0 1 N N N 13.044 48.791 40.165 -5.837 -2.788 1.659 HO3 MUD 21 MUD H4 H4 H 0 1 N N N 15.834 46.590 40.646 -2.555 -1.427 0.748 H4 MUD 22 MUD H4A H4A H 0 1 N N N 14.856 46.724 42.222 -3.458 -1.442 -0.786 H4A MUD 23 MUD H5 H5 H 0 1 N N N 13.947 44.616 41.974 -4.117 0.920 -0.420 H5 MUD 24 MUD H5A H5A H 0 1 N N N 14.454 44.509 40.225 -3.215 0.935 1.114 H5A MUD 25 MUD H6 H6 H 0 1 N N N 15.804 43.087 41.943 -1.984 0.340 -1.614 H6 MUD 26 MUD HO9 HO9 H 0 1 N N N 18.375 45.179 39.646 -2.752 3.926 -1.650 HO9 MUD 27 MUD HN10 HN10 H 0 0 N N N 16.269 45.597 43.191 -0.887 0.296 1.092 HN10 MUD 28 MUD HN12 HN12 H 0 0 N N N 18.265 46.100 44.152 1.338 -0.404 1.182 HN12 MUD 29 MUD H13 H13 H 0 1 N N N 20.168 43.800 44.458 2.804 0.062 -1.301 H13 MUD 30 MUD HO18 HO18 H 0 0 N N N 20.646 45.254 47.494 3.619 -3.458 -1.925 HO18 MUD 31 MUD H14 H14 H 0 1 N N N 20.752 45.302 42.429 3.693 -1.134 1.363 H14 MUD 32 MUD H14A H14A H 0 0 N N N 20.582 46.745 43.502 4.767 -0.683 0.018 H14A MUD 33 MUD H16 H16 H 0 1 N N N 22.167 45.766 41.607 5.116 0.530 3.057 H16 MUD 34 MUD H16A H16A H 0 0 N N N 23.637 46.659 42.126 6.191 0.980 1.712 H16A MUD 35 MUD H16B H16B H 0 0 N N N 23.690 44.873 41.938 5.412 2.246 2.691 H16B MUD 36 # # 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 MUD C2 O3 SING N N 1 MUD O3 HO3 SING N N 2 MUD O1 C2 DOUB N N 3 MUD C2 C4 SING N N 4 MUD C4 C5 SING N N 5 MUD C4 H4 SING N N 6 MUD C4 H4A SING N N 7 MUD C5 C6 SING N N 8 MUD C5 H5 SING N N 9 MUD C5 H5A SING N N 10 MUD C7 C6 SING N N 11 MUD C6 N10 SING N N 12 MUD C6 H6 SING N N 13 MUD O8 C7 DOUB N N 14 MUD C7 O9 SING N N 15 MUD O9 HO9 SING N N 16 MUD N10 C11 SING N N 17 MUD N10 HN10 SING N N 18 MUD O20 C11 DOUB N N 19 MUD C11 N12 SING N N 20 MUD N12 C13 SING N N 21 MUD N12 HN12 SING N N 22 MUD C14 C13 SING N N 23 MUD C13 C17 SING N N 24 MUD C13 H13 SING N N 25 MUD C17 O19 DOUB N N 26 MUD C17 O18 SING N N 27 MUD O18 HO18 SING N N 28 MUD C14 S15 SING N N 29 MUD C14 H14 SING N N 30 MUD C14 H14A SING N N 31 MUD C16 S15 SING N N 32 MUD C16 H16 SING N N 33 MUD C16 H16A SING N N 34 MUD C16 H16B SING N N 35 # # 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 MUD SMILES ACDLabs 10.04 "O=C(O)C(NC(=O)NC(C(=O)O)CCC(=O)O)CSC" MUD SMILES_CANONICAL CACTVS 3.341 "CSC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O" MUD SMILES CACTVS 3.341 "CSC[CH](NC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O" MUD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CSC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O" MUD SMILES "OpenEye OEToolkits" 1.5.0 "CSCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O" MUD InChI InChI 1.03 "InChI=1S/C10H16N2O7S/c1-20-4-6(9(17)18)12-10(19)11-5(8(15)16)2-3-7(13)14/h5-6H,2-4H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H2,11,12,19)/t5-,6-/m0/s1" MUD InChIKey InChI 1.03 AUSWZMPQDDVDBG-WDSKDSINSA-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 MUD "SYSTEMATIC NAME" ACDLabs 10.04 "N-{[(1R)-1-carboxy-2-(methylsulfanyl)ethyl]carbamoyl}-L-glutamic acid" MUD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[(2R)-1-hydroxy-3-methylsulfanyl-1-oxo-propan-2-yl]carbamoylamino]pentanedioic 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 MUD "Create component" 2008-06-05 RCSB MUD "Modify descriptor" 2011-06-04 RCSB MUD "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MUD _pdbx_chem_comp_synonyms.name "(S)-2-(3-((R)-1-carboxy-2-methylthio)ethyl)ureido)pentanedioic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##