BioLiP

PDB

BioLiP

PDB CCD ID:

GQO

Number of entries in BioLiP:

Chemical formula:

C19 H29 N5 O4 S

InChI:

InChI=1S/C19H29N5O4S/c1-4-15-17(18(20)23-19(21)22-15)28-12-7-11-27-16-9-6-5-8-14(16)10-13-29(25,26)24(2)3/h5-6,8-9H,4,7,10-13H2,1-3H3,(H4,20,21,22,23)

InChIKey:

DTPFTDSQSPUKBC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CCc1nc(N)nc(N)c1OCCCOc1ccccc1CCS(=O)(=O)N(C)C
OpenEye OEToolkits 2.0.7	CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCS(=O)(=O)N(C)C
CACTVS 3.385	CCc1nc(N)nc(N)c1OCCCOc2ccccc2CC[S](=O)(=O)N(C)C

Name:

2-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-N,N-dimethylethane-1-sulfonamide

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).