BioLiP

PDB

BioLiP

PDB CCD ID:

JDH

Number of entries in BioLiP:

Chemical formula:

C25 H27 N7

InChI:

InChI=1S/C25H27N7/c1-30-10-12-31(13-11-30)16-18-2-4-19(5-3-18)17-32-9-8-20-6-7-21(14-23(20)32)24-22(15-26)25(27)29-28-24/h2-9,14H,10-13,16-17H2,1H3,(H3,27,28,29)

InChIKey:

DTFOFBCTICVEIL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc4)c5c(c([nH]n5)N)C#N
CACTVS 3.385	CN1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2

Name:

5-azanyl-3-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

ChEMBL:

CHEMBL4457380

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).