BioLiP

PDB

BioLiP

PDB CCD ID:

VSY

Number of entries in BioLiP:

Chemical formula:

C16 H16 N6 O

InChI:

InChI=1S/C16H16N6O/c1-3-16(2,23)6-4-12-8-13-11(9-19-12)10-20-22(13)14-5-7-18-15(17)21-14/h5,7-10,23H,3H2,1-2H3,(H2,17,18,21)/t16-/m0/s1

InChIKey:

WZLQQYUWMGFXDE-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC[C@@](C)(C#Cc1cc2c(cn1)cnn2c3ccnc(n3)N)O
OpenEye OEToolkits 2.0.7	CCC(C)(C#Cc1cc2c(cn1)cnn2c3ccnc(n3)N)O
CACTVS 3.385	CC[C](C)(O)C#Cc1cc2n(ncc2cn1)c3ccnc(N)n3
ACDLabs 12.01	Nc3nccc(n2c1cc(C#CC(C)(O)CC)ncc1cn2)n3
CACTVS 3.385	CC[C@](C)(O)C#Cc1cc2n(ncc2cn1)c3ccnc(N)n3

Name:

(3S)-1-[1-(2-aminopyrimidin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-methylpent-1-yn-3-ol

ChEMBL:

CHEMBL5273263

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).