ChemComp-MUD: N-{[(1R)-1-carboxy-2-(methylsulfanyl)ethyl]carbamoyl}-L-glutamic acid

Basic information

• Entry: Database: PDB chemical components / ID: MUD
• Name: Name: N-{[(1R)-1-carboxy-2-(methylsulfanyl)ethyl]carbamoyl}-L-glutamic acid; Synonyms: (S)-2-(3-((R)-1-carboxy-2-methylthio)ethyl)ureido)pentanedioic acid

Chemical information

Composition

Formula: C₁₀H₁₆N₂O₇S / Number of atoms: 36 / Formula weight: 308.308 / Formal charge: 0

Others

3d7g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MUD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D7G

History

Create component	Jun 5, 2008
Modify descriptor	Jun 4, 2011
Modify synonyms	Jun 5, 2020

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 10.04: O=C(O)C(NC(=O)NC(C(=O)O)CCC(=O)O)CSC
• CACTVS 3.341: CSC[CH](NC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O
• OpenEye OEToolkits 1.5.0: CSCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O

SMILES CANONICAL

• CACTVS 3.341: CSC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
• OpenEye OEToolkits 1.5.0: CSC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O

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

InChIKey

• InChI 1.03: AUSWZMPQDDVDBG-WDSKDSINSA-N

SYSTEMATIC NAME

• ACDLabs 10.04: N-{[(1R)-1-carboxy-2-(methylsulfanyl)ethyl]carbamoyl}-L-glutamic acid
• OpenEye OEToolkits 1.5.0: (2S)-2-[[(2R)-1-hydroxy-3-methylsulfanyl-1-oxo-propan-2-yl]carbamoylamino]pentanedioic acid

PDB entries

Showing all 1 items

PDB-3d7g:
A high resolution crystal structure of human glutamate carboxypeptidase II (GCPII) in a complex with DCMC, a urea-based inhibitor