BioLiP

PDB

BioLiP

PDB CCD ID:

2N6

Number of entries in BioLiP:

Chemical formula:

C16 H14 N4 S

InChI:

InChI=1S/C16H14N4S/c1-9-4-5-12(10(2)6-9)14-13-11(7-17)8-18-15(13)20-16(19-14)21-3/h4-6,8H,1-3H3,(H,18,19,20)

InChIKey:

LXUVFEGNZXPXCA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1ccc(c(c1)C)c2c3c(c[nH]c3nc(n2)SC)C#N
ACDLabs 12.01	N#Cc2c1c(nc(nc1nc2)SC)c3ccc(cc3C)C
CACTVS 3.370	CSc1nc2[nH]cc(C#N)c2c(n1)c3ccc(C)cc3C

Name:

4-(2,4-dimethylphenyl)-2-(methylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

ChEMBL:

CHEMBL2158581

ZINC:

ZINC000095572554

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).