BioLiP

PDB

BioLiP

PDB CCD ID:

DQ9

Number of entries in BioLiP:

Chemical formula:

C21 H21 Cl N4 O4

InChI:

InChI=1S/C21H21ClN4O4/c22-14-5-1-4-13(10-14)19-17(25-21(24)26-20(19)23)8-3-9-29-15-6-2-7-16(11-15)30-12-18(27)28/h1-2,4-7,10-11H,3,8-9,12H2,(H,27,28)(H4,23,24,25,26)

InChIKey:

ABYWMEUIIHLYOL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)c2c(nc(nc2N)N)CCCOc3cccc(c3)OCC(=O)O
CACTVS 3.385	Nc1nc(N)c(c(CCCOc2cccc(OCC(O)=O)c2)n1)c3cccc(Cl)c3

Name:

2-[3-[3-[2,6-bis(azanyl)-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]ethanoic acid

ChEMBL:

CHEMBL4597626

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).