BioLiP

PDB

BioLiP

PDB CCD ID:

ZQY

Number of entries in BioLiP:

Chemical formula:

C20 H23 N7 O2 S

InChI:

InChI=1S/C20H23N7O2S/c1-3-4-15-11-16-18(22-20(28-2)23-19(16)30-15)21-10-9-13-5-7-14(8-6-13)29-12-17-24-26-27-25-17/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,21,22,23)(H,24,25,26,27)

InChIKey:

ACCUSJFCOLLWHH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCc1cc2c(nc(nc2s1)OC)NCCc3ccc(cc3)OCc4[nH]nnn4
CACTVS 3.385	CCCc1sc2nc(OC)nc(NCCc3ccc(OCc4[nH]nnn4)cc3)c2c1
ACDLabs 12.01	COc1nc(NCCc2ccc(OCc3nnn[NH]3)cc2)c2cc(CCC)sc2n1

Name:

2-methoxy-6-propyl-N-(2-{4-[(1H-tetrazol-5-yl)methoxy]phenyl}ethyl)thieno[2,3-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).