BioLiP

PDB

BioLiP

PDB CCD ID:

OO0

Number of entries in BioLiP:

Chemical formula:

C6 H11 N O3 S

InChI:

InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11+/m0/s1

InChIKey:

XUHLIQGRKRUKPH-ULHQUTTKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H](C[S@](=O)CC=C)C(O)=O
CACTVS 3.385	N[CH](C[S](=O)CC=C)C(O)=O
OpenEye OEToolkits 2.0.7	C=CCS(=O)CC(C(=O)O)N

Name:

ALLIIN;
2-azanyl-3-prop-2-enylsulfinyl-propanoic acid

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).