BioLiP

PDB

BioLiP

PDB CCD ID:

WAL

Number of entries in BioLiP:

Chemical formula:

C19 H22 N8

InChI:

InChI=1S/C19H22N8/c1-4-13(2)11-17-24-25-18-12-14(7-10-27(17)18)15-5-8-20-19(22-15)23-16-6-9-21-26(16)3/h5-10,12-13H,4,11H2,1-3H3,(H,20,22,23)/t13-/m0/s1

InChIKey:

ZKROPNQERHXKAI-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(C)Cc1nnc2n1ccc(c2)c3ccnc(n3)Nc4ccnn4C
CACTVS 3.385	CC[C@H](C)Cc1nnc2cc(ccn12)c3ccnc(Nc4ccnn4C)n3
OpenEye OEToolkits 2.0.7	CC[C@H](C)Cc1nnc2n1ccc(c2)c3ccnc(n3)Nc4ccnn4C
CACTVS 3.385	CC[CH](C)Cc1nnc2cc(ccn12)c3ccnc(Nc4ccnn4C)n3
ACDLabs 12.01	Cn1nccc1Nc1nccc(n1)c1cc2nnc(CC(C)CC)n2cc1

Name:

(4M)-4-{(4R)-3-[(2S)-2-methylbutyl][1,2,4]triazolo[4,3-a]pyridin-7-yl}-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

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).