BioLiP

PDB

BioLiP

PDB CCD ID:

GXJ

Number of entries in BioLiP:

Chemical formula:

C19 H26 N4 O4

InChI:

InChI=1S/C19H26N4O4/c1-3-14-16(17(20)23-19(21)22-14)27-10-6-9-26-15-8-5-4-7-13(15)11-12(2)18(24)25/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H,24,25)(H4,20,21,22,23)/t12-/m1/s1

InChIKey:

ZLMWHEULHKTIRM-GFCCVEGCSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CCc1nc(N)nc(N)c1OCCCOc1ccccc1CC(C)C(=O)O
CACTVS 3.385	CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[CH](C)C(O)=O
CACTVS 3.385	CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[C@@H](C)C(O)=O
OpenEye OEToolkits 2.0.7	CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2C[C@H](C)C(=O)O
OpenEye OEToolkits 2.0.7	CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CC(C)C(=O)O

Name:

(2R)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-2-methylpropanoic acid

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).