BioLiP

PDB

BioLiP

PDB CCD ID:

9YJ

Number of entries in BioLiP:

Chemical formula:

C15 H16 Cl N5 S

InChI:

InChI=1S/C15H16ClN5S/c1-15(2,3)21-13-11(12(17)18-8-19-13)14(20-21)22-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H2,17,18,19)

InChIKey:

PNPUVQZAAVTLKS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)n1nc(Sc2cccc(Cl)c2)c3c(N)ncnc13
ACDLabs 12.01	c1(N)ncnc2c1c(nn2C(C)(C)C)Sc3cc(Cl)ccc3
OpenEye OEToolkits 2.0.6	CC(C)(C)n1c2c(c(ncn2)N)c(n1)Sc3cccc(c3)Cl

Name:

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

ChEMBL:

CHEMBL4065764

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).