BioLiP

PDB

BioLiP

PDB CCD ID:

IZ9

Number of entries in BioLiP:

Chemical formula:

C16 H14 N6

InChI:

InChI=1S/C16H14N6/c1-9-2-4-10(5-3-9)6-7-12-11(8-17)13-14(18)21-16(19)22-15(13)20-12/h2-7H,1H3,(H5,18,19,20,21,22)/b7-6+

InChIKey:

GLTFAKRWNCSEKE-VOTSOKGWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc(cc1)C=Cc2[nH]c3nc(N)nc(N)c3c2C#N
CACTVS 3.385	Cc1ccc(cc1)/C=C/c2[nH]c3nc(N)nc(N)c3c2C#N
OpenEye OEToolkits 1.9.2	Cc1ccc(cc1)C=Cc2c(c3c(nc(nc3[nH]2)N)N)C#N
OpenEye OEToolkits 1.9.2	Cc1ccc(cc1)/C=C/c2c(c3c(nc(nc3[nH]2)N)N)C#N
ACDLabs 12.01	N#Cc2c1c(nc(nc1nc2\C=C\c3ccc(cc3)C)N)N

Name:

(E)-2,4-diamino-6-(4-methylstyryl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

ChEMBL:

CHEMBL3318214

ZINC:

ZINC000222800774

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).