BioLiP

PDB

BioLiP

PDB CCD ID:

HXV

Number of entries in BioLiP:

Chemical formula:

C19 H26 N8 O2

InChI:

InChI=1S/C19H26N8O2/c1-2-14-17(18(20)23-19(21)22-14)29-12-6-5-11-28-15-8-4-3-7-13(15)9-10-16-24-26-27-25-16/h3-4,7-8H,2,5-6,9-12H2,1H3,(H4,20,21,22,23)(H,24,25,26,27)

InChIKey:

OUJSJGDTRMGLDA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1c(c(nc(n1)N)N)OCCCCOc2ccccc2CCc3[nH]nnn3
ACDLabs 12.01	CCc1nc(N)nc(N)c1OCCCCOc1ccccc1CCc1nnn[NH]1
CACTVS 3.385	CCc1nc(N)nc(N)c1OCCCCOc2ccccc2CCc3[nH]nnn3

Name:

6-ethyl-5-(4-{2-[2-(1H-tetrazol-5-yl)ethyl]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).