BioLiP

PDB

BioLiP

PDB CCD ID:

T6Q

Number of entries in BioLiP:

Chemical formula:

C23 H26 N8 O S

InChI:

InChI=1S/C23H26N8OS/c1-15-21(33-23(25-3)27-15)20-17(13-24)14-26-22(29-20)28-18-6-4-7-19(12-18)31-9-5-8-30(10-11-31)16(2)32/h4,6-7,12,14H,5,8-11H2,1-3H3,(H,25,27)(H,26,28,29)

InChIKey:

DZHBFQMOLIUZMP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)N4CCCN(CC4)C(C)=O)ncc2C#N
OpenEye OEToolkits 1.9.2	Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3cccc(c3)N4CCCN(CC4)C(=O)C)C#N
ACDLabs 12.01	O=C(N4CCCN(c1cccc(c1)Nc2ncc(C#N)c(n2)c3sc(nc3C)NC)CC4)C

Name:

2-[[3-(4-ethanoyl-1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile

ChEMBL:

CHEMBL2348651

ZINC:

ZINC000095603671

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).