BioLiP

PDB

BioLiP

PDB CCD ID:

M2H

Number of entries in BioLiP:

Chemical formula:

C7 H8 N2

InChI:

InChI=1S/C7H8N2/c1-5-3-6(2)9-7(5)4-8/h3,9H,1-2H3

InChIKey:

CTILJTUXIQXEOW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1[nH]c(C#N)c(C)c1
OpenEye OEToolkits 2.0.7	Cc1cc([nH]c1C#N)C

Name:

3,5-dimethyl-1~{H}-pyrrole-2-carbonitrile

ZINC:

ZINC000014982747

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).