BioLiP

PDB

BioLiP

PDB CCD ID:

UO3

Number of entries in BioLiP:

Chemical formula:

C15 H21 N4 O S2

InChI:

InChI=1S/C15H21N4OS2/c1-2-3-4-5-9-22-13-17-14(20)19(15(21)18-13)11-12-7-6-8-16-10-12/h6-8,10H,2-5,9,11H2,1H3,(H2,17,18,20,21)

InChIKey:

AAGCVGJIZNRQQT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCSC1=NC(=[N](C(=N1)S)Cc2cccnc2)O
CACTVS 3.385	CCCCCCSc1nc(O)[n](Cc2cccnc2)c(S)n1

Name:

4-hexylsulfanyl-1-(pyridin-3-ylmethyl)-6-sulfanyl-1$l^{4},3,5-triazacyclohexa-1,3,5-trien-2-ol

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).