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                    2008-12-26 
_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                        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 InChI            InChI                1.02b InChI=1/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/f/h11-13,15,17H 
MUD InChIKey         InChI                1.02b AUSWZMPQDDVDBG-KPJOOWREDQ                                                                                                                                     
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                                                                                                                          
# 
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" 
# 
