BioLiP

PDB

BioLiP

PDB CCD ID:

9XV

Number of entries in BioLiP:

Chemical formula:

C16 H18 Cl N5

InChI:

InChI=1S/C16H18ClN5/c1-16(2,3)22-15-13(14(18)19-9-20-15)12(21-22)8-10-5-4-6-11(17)7-10/h4-7,9H,8H2,1-3H3,(H2,18,19,20)

InChIKey:

VYDBKDXQXXHCLQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1(ncnc2c1c(nn2C(C)(C)C)Cc3cc(Cl)ccc3)N
CACTVS 3.385	CC(C)(C)n1nc(Cc2cccc(Cl)c2)c3c(N)ncnc13
OpenEye OEToolkits 2.0.6	CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)Cl)c(ncn2)N

Name:

1-tert-butyl-3-[(3-chlorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChEMBL:

CHEMBL2324597

ZINC:

ZINC000095583191

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).