BioLiP

PDB

BioLiP

PDB CCD ID:

W4W

Number of entries in BioLiP:

Chemical formula:

C11 H18 N2 O S

InChI:

InChI=1S/C11H18N2OS/c1-2-10-5-3-4-7-13(10)11(14)9-15-8-6-12/h10H,2-5,7-9H2,1H3/t10-/m0/s1

InChIKey:

OAMONVOBQLFHBS-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[CH]1CCCCN1C(=O)CSCC#N
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CC[C@H]1CCCCN1C(=O)CSCC#N
ACDLabs 12.01	O=C(CSCC#N)N1CCCCC1CC
OpenEye OEToolkits 2.0.7	CCC1CCCCN1C(=O)CSCC#N

Name:

({2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl}sulfanyl)acetonitrile

ZINC:

ZINC000058393654

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).