BioLiP

PDB

BioLiP

PDB CCD ID:

H4U

Number of entries in BioLiP:

Chemical formula:

C20 H28 N8 O2

InChI:

InChI=1S/C20H28N8O2/c1-2-16-18(19(21)24-20(22)23-16)30-12-4-3-11-29-15-9-5-7-14(13-15)8-6-10-17-25-27-28-26-17/h5,7,9,13H,2-4,6,8,10-12H2,1H3,(H4,21,22,23,24)(H,25,26,27,28)

InChIKey:

QSPOUTDHJRMRRP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1c(c(nc(n1)N)N)OCCCCOc2cccc(c2)CCCc3[nH]nnn3
ACDLabs 12.01	CCc1nc(N)nc(N)c1OCCCCOc1cccc(CCCc2nnn[NH]2)c1
CACTVS 3.385	CCc1nc(N)nc(N)c1OCCCCOc2cccc(CCCc3[nH]nnn3)c2

Name:

6-ethyl-5-(4-{3-[3-(1H-tetrazol-5-yl)propyl]phenoxy}butoxy)pyrimidine-2,4-diamine

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).