BioLiP

PDB

BioLiP

PDB CCD ID:

A1EJP

Number of entries in BioLiP:

Chemical formula:

C20 H24 N6 S

InChI:

InChI=1S/C20H24N6S/c1-6-11(2)19-24-13-9-12(7-8-14(13)27-19)16-15-17(21)22-10-23-18(15)26(25-16)20(3,4)5/h7-11H,6H2,1-5H3,(H2,21,22,23)/t11-/m1/s1

InChIKey:

TXNZKZSBYAOTIW-LLVKDONJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[C@@H](C)c1sc2ccc(cc2n1)c3nn(c4ncnc(N)c34)C(C)(C)C
OpenEye OEToolkits 2.0.7	CCC(C)c1nc2cc(ccc2s1)c3c4c(ncnc4n(n3)C(C)(C)C)N
OpenEye OEToolkits 2.0.7	CC[C@@H](C)c1nc2cc(ccc2s1)c3c4c(ncnc4n(n3)C(C)(C)C)N
CACTVS 3.385	CC[CH](C)c1sc2ccc(cc2n1)c3nn(c4ncnc(N)c34)C(C)(C)C

Name:

3-[2-[(2~{R})-butan-2-yl]-1,3-benzothiazol-5-yl]-1-~{tert}-butyl-pyrazolo[3,4-d]pyrimidin-4-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).