BioLiP

PDB

BioLiP

PDB CCD ID:

FZR

Number of entries in BioLiP:

Chemical formula:

C17 H20 N8

InChI:

InChI=1S/C17H20N8/c1-25-10-13(9-20-25)22-17-23-15-14(11(7-18)8-19-15)16(24-17)21-12-5-3-2-4-6-12/h8-10,12H,2-6H2,1H3,(H3,19,21,22,23,24)

InChIKey:

KGMINTBDNKGRFK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)Nc2nc3c(c(c[nH]3)C#N)c(n2)NC4CCCCC4
CACTVS 3.385	Cn1cc(Nc2nc3[nH]cc(C#N)c3c(NC4CCCCC4)n2)cn1

Name:

4-(cyclohexylamino)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

ChEMBL:

CHEMBL5079268

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).