BioLiP

PDB

BioLiP

PDB CCD ID:

TVQ

Number of entries in BioLiP:

Chemical formula:

C5 H9 N O S2

InChI:

InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3/t9-/m1/s1

InChIKey:

LELAOEBVZLPXAZ-SECBINFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[S@@](=O)CCCN=C=S
OpenEye OEToolkits 2.0.7	CS(=O)CCCN=C=S
CACTVS 3.385	C[S](=O)CCCN=C=S

Name:

1-isothiocyanato-3-methylsulfinyl-propane;
iberin

ZINC:

ZINC000004642679

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).