BioLiP

PDB

BioLiP

PDB CCD ID:

MUD

Number of entries in BioLiP:

Chemical formula:

C10 H16 N2 O7 S

InChI:

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:

AUSWZMPQDDVDBG-WDSKDSINSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CSCC(C(=O)O)NC(=O)NC(CCC(=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
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
CACTVS 3.341	CSC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O

Name:

N-{[(1R)-1-carboxy-2-(methylsulfanyl)ethyl]carbamoyl}-L-glutamic acid;
(S)-2-(3-((R)-1-carboxy-2-methylthio)ethyl)ureido)pentanedioic acid

ZINC:

ZINC000039112200

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).