BioLiP

PDB

BioLiP

PDB CCD ID:

JZW

Number of entries in BioLiP:

Chemical formula:

C23 H29 N5 O4 S2

InChI:

InChI=1S/C23H29N5O4S2/c1-34(30,31)28-7-5-26(6-8-28)15-19-14-20-21(33-19)23(27-9-11-32-12-10-27)25-22(24-20)18-4-2-3-17(13-18)16-29/h2-4,13-14,29H,5-12,15-16H2,1H3

InChIKey:

UTNWCQOGZIRULH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CS(=O)(=O)N1CCN(CC1)Cc2cc3c(s2)c(nc(n3)c4cccc(c4)CO)N5CCOCC5
CACTVS 3.352	C[S](=O)(=O)N1CCN(CC1)Cc2sc3c(c2)nc(nc3N4CCOCC4)c5cccc(CO)c5

Name:

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

ChEMBL:

CHEMBL1085160

ZINC:

ZINC000044460362

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).