BioLiP

PDB

BioLiP

PDB CCD ID:

A1A1T

Number of entries in BioLiP:

Chemical formula:

C23 H26 N8 S

InChI:

InChI=1S/C23H26N8S/c1-15(20-5-4-10-32-20)21-18(11-24)19-13-25-23(28-22(19)30(21)3)27-16-12-26-31(14-16)17-6-8-29(2)9-7-17/h4-5,10,12-15,17H,6-9H2,1-3H3,(H,25,27,28)/t15-/m0/s1

InChIKey:

IPMUITNJBJIKJG-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(c1cccs1)c2c(c3cnc(nc3n2C)Nc4cnn(c4)C5CCN(CC5)C)C#N
OpenEye OEToolkits 2.0.7	C[C@@H](c1cccs1)c2c(c3cnc(nc3n2C)Nc4cnn(c4)C5CCN(CC5)C)C#N
CACTVS 3.385	C[CH](c1sccc1)c2n(C)c3nc(Nc4cnn(c4)C5CCN(C)CC5)ncc3c2C#N
ACDLabs 12.01	CC(c1n(C)c2nc(Nc3cn(nc3)C3CCN(C)CC3)ncc2c1C#N)c1cccs1
CACTVS 3.385	C[C@@H](c1sccc1)c2n(C)c3nc(Nc4cnn(c4)C5CCN(C)CC5)ncc3c2C#N

Name:

7-methyl-2-{[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]amino}-6-[(1R)-1-(thiophen-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

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).