BioLiP

PDB

BioLiP

PDB CCD ID:

0XD

Number of entries in BioLiP:

Chemical formula:

C5 H9 N O2 S

InChI:

InChI=1S/C5H9NO2S/c1-9-3-2-4(6)5(7)8/h6H,2-3H2,1H3,(H,7,8)/b6-4+

InChIKey:

WEFMCFQVJIUASW-GQCTYLIASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	[H]/N=C(\CCSC)/C(=O)O
CACTVS 3.370	CSCCC(=N)C(O)=O
ACDLabs 12.01	O=C(O)C(=[N@H])CCSC
OpenEye OEToolkits 1.7.6	CSCCC(=N)C(=O)O

Name:

(2E)-2-imino-4-(methylsulfanyl)butanoic 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).