BioLiP

PDB

BioLiP

PDB CCD ID:

X6G

Number of entries in BioLiP:

Chemical formula:

C20 H24 N6 O

InChI:

InChI=1S/C20H24N6O/c1-13-6-14(2)8-17(7-13)22-20-21-5-4-19(23-20)26-10-16(15(3)24-26)9-25-11-18(27)12-25/h4-8,10,18,27H,9,11-12H2,1-3H3,(H,21,22,23)

InChIKey:

OQBGPKGYCQBCOV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(C)cc(Nc2nccc(n2)n3cc(CN4CC(O)C4)c(C)n3)c1
ACDLabs 12.01	n1c(nc(cc1)n2nc(c(c2)CN3CC(O)C3)C)Nc4cc(cc(c4)C)C
OpenEye OEToolkits 1.9.2	Cc1cc(cc(c1)Nc2nccc(n2)n3cc(c(n3)C)CN4CC(C4)O)C

Name:

1-[(1-{2-[(3,5-dimethylphenyl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol

ChEMBL:

CHEMBL3622929

ZINC:

ZINC000263620854

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).