BioLiP

PDB

BioLiP

PDB CCD ID:

JZY

Number of entries in BioLiP:

Chemical formula:

C21 H28 N8 O3 S2

InChI:

InChI=1S/C21H28N8O3S2/c1-14-16(12-23-21(22)24-14)19-25-17-11-15(13-27-3-5-29(6-4-27)34(2,30)31)33-18(17)20(26-19)28-7-9-32-10-8-28/h11-12H,3-10,13H2,1-2H3,(H2,22,23,24)

InChIKey:

XAZDYPNMXGDMSA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	Cc1nc(N)ncc1c2nc3cc(CN4CCN(CC4)[S](C)(=O)=O)sc3c(n2)N5CCOCC5
OpenEye OEToolkits 1.7.0	Cc1c(cnc(n1)N)c2nc3cc(sc3c(n2)N4CCOCC4)CN5CCN(CC5)S(=O)(=O)C

Name:

4-methyl-5-(6-{[4-(methylsulfonyl)piperazin-1-yl]methyl}-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine

ChEMBL:

CHEMBL1085177

ZINC:

ZINC000044460364

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).