BioLiP

PDB

BioLiP

PDB CCD ID:

YT0

Number of entries in BioLiP:

Chemical formula:

C19 H26 N8 S

InChI:

InChI=1S/C19H26N8S/c1-14-11-21-18(22-16-10-15(2)24-28-16)23-17(14)26-12-19(13-26,4-5-20)27-8-6-25(3)7-9-27/h10-11H,4,6-9,12-13H2,1-3H3,(H,21,22,23)

InChIKey:

VGBYAYCYPVFDTM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1cc(Nc2ncc(C)c(n2)N2CC(CC#N)(C2)N2CCN(C)CC2)sn1
OpenEye OEToolkits 2.0.7	Cc1cc(sn1)Nc2ncc(c(n2)N3CC(C3)(CC#N)N4CCN(CC4)C)C
CACTVS 3.385	CN1CCN(CC1)C2(CC#N)CN(C2)c3nc(Nc4snc(C)c4)ncc3C

Name:

[1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}-3-(4-methylpiperazin-1-yl)azetidin-3-yl]acetonitrile

ChEMBL:

CHEMBL5396135

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).