BioLiP

PDB

BioLiP

PDB CCD ID:

5Z9

Number of entries in BioLiP:

Chemical formula:

C5 H9 N O

InChI:

InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m1/s1

InChIKey:

VMEHOTODTPXCKT-RXMQYKEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC[C@](C)(C#N)O
CACTVS 3.385	CC[C@@](C)(O)C#N
OpenEye OEToolkits 2.0.7	CCC(C)(C#N)O
CACTVS 3.385	CC[C](C)(O)C#N

Name:

(2R)-2-methyl-2-oxidanyl-butanenitrile

ZINC:

ZINC000062238029

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).