BioLiP

PDB

BioLiP

PDB CCD ID:

JZX

Number of entries in BioLiP:

Chemical formula:

C21 H27 N7 O3 S2

InChI:

InChI=1S/C21H27N7O3S2/c1-33(29,30)28-6-4-26(5-7-28)14-16-12-17-19(32-16)21(27-8-10-31-11-9-27)25-20(24-17)15-2-3-18(22)23-13-15/h2-3,12-13H,4-11,14H2,1H3,(H2,22,23)

InChIKey:

JEHTXQHLTKVUGY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CS(=O)(=O)N1CCN(CC1)Cc2cc3c(s2)c(nc(n3)c4ccc(nc4)N)N5CCOCC5
CACTVS 3.352	C[S](=O)(=O)N1CCN(CC1)Cc2sc3c(c2)nc(nc3N4CCOCC4)c5ccc(N)nc5

Name:

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

ChEMBL:

CHEMBL1083810

ZINC:

ZINC000044460363

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).