BioLiP

PDB

BioLiP

PDB CCD ID:

GYI

Number of entries in BioLiP:

Chemical formula:

C21 H31 N5 O5 S

InChI:

InChI=1S/C21H31N5O5S/c1-4-16-19(20(22)25-21(23)24-16)31-13-7-12-30-17-9-6-5-8-15(17)10-11-18(27)26-32(28,29)14(2)3/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H,26,27)(H4,22,23,24,25)

InChIKey:

QXPZUWQEJRSGQD-UHFFFAOYSA-N

SMILES:

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

Name:

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