BioLiP

PDB

BioLiP

PDB CCD ID:

HWI

Number of entries in BioLiP:

Chemical formula:

C20 H27 N5 O4

InChI:

InChI=1S/C20H27N5O4/c1-3-14-17(18(21)24-20(22)23-14)29-8-4-7-28-16-9-12(2)5-6-15(16)25-10-13(11-25)19(26)27/h5-6,9,13H,3-4,7-8,10-11H2,1-2H3,(H,26,27)(H4,21,22,23,24)

InChIKey:

QAGOTVUCIFWFPR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1nc(N)nc(N)c1OCCCOc2cc(C)ccc2N3CC(C3)C(O)=O
ACDLabs 12.01	CCc1nc(N)nc(N)c1OCCCOc1cc(C)ccc1N1CC(C1)C(=O)O
OpenEye OEToolkits 2.0.7	CCc1c(c(nc(n1)N)N)OCCCOc2cc(ccc2N3CC(C3)C(=O)O)C

Name:

1-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}-4-methylphenyl)azetidine-3-carboxylic 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).