BioLiP

PDB

BioLiP

PDB CCD ID:

GUU

Number of entries in BioLiP:

Chemical formula:

C19 H27 N5 O5 S

InChI:

InChI=1S/C19H27N5O5S/c1-3-14-17(18(20)23-19(21)22-14)29-12-6-11-28-15-8-5-4-7-13(15)9-10-16(25)24-30(2,26)27/h4-5,7-8H,3,6,9-12H2,1-2H3,(H,24,25)(H4,20,21,22,23)

InChIKey:

OWLQKSDLILILFX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(=O)N[S](C)(=O)=O
ACDLabs 12.01	CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCC(=O)NS(C)(=O)=O
OpenEye OEToolkits 2.0.7	CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O)NS(=O)(=O)C

Name:

3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-N-(methanesulfonyl)propanamide

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).