BioLiP

PDB

BioLiP

PDB CCD ID:

I67

Number of entries in BioLiP:

Chemical formula:

C25 H31 N7 O S

InChI:

InChI=1S/C25H31N7OS/c1-3-20-21(13-26)24(32-10-4-9-31(2)11-12-32)30-25(22(20)14-27)34-17-19-7-5-18(6-8-19)16-29-23(33)15-28/h5-8H,3-4,9-12,15-17,28H2,1-2H3,(H,29,33)

InChIKey:

QPLFMVVUDGWTPG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1c(C#N)c(SCc2ccc(CNC(=O)CN)cc2)nc(N3CCCN(C)CC3)c1C#N
OpenEye OEToolkits 2.0.7	CCc1c(c(nc(c1C#N)SCc2ccc(cc2)CNC(=O)CN)N3CCCN(CC3)C)C#N
ACDLabs 12.01	CN1CCCN(CC1)c1nc(SCc2ccc(CNC(=O)CN)cc2)c(C#N)c(CC)c1C#N

Name:

N-{[4-({[3,5-dicyano-4-ethyl-6-(4-methyl-1,4-diazepan-1-yl)pyridin-2-yl]sulfanyl}methyl)phenyl]methyl}glycinamide

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).