BioLiP

PDB

BioLiP

PDB CCD ID:

H03

Number of entries in BioLiP:

Chemical formula:

C20 H30 N6 O5 S

InChI:

InChI=1S/C20H30N6O5S/c1-4-15-18(19(21)24-20(22)23-15)31-13-7-12-30-16-9-6-5-8-14(16)10-11-17(27)25-32(28,29)26(2)3/h5-6,8-9H,4,7,10-13H2,1-3H3,(H,25,27)(H4,21,22,23,24)

InChIKey:

BPOQBXWDCPLQOH-UHFFFAOYSA-N

SMILES:

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

Name:

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