BioLiP

PDB

BioLiP

PDB CCD ID:

DQF

Number of entries in BioLiP:

Chemical formula:

C23 H25 Cl N4 O4

InChI:

InChI=1S/C23H25ClN4O4/c24-16-6-1-5-15(13-16)21-19(27-23(26)28-22(21)25)9-3-11-31-17-7-2-8-18(14-17)32-12-4-10-20(29)30/h1-2,5-8,13-14H,3-4,9-12H2,(H,29,30)(H4,25,26,27,28)

InChIKey:

OXGBDAHIBSSGDL-UHFFFAOYSA-N

SMILES:

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

Name:

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

ChEMBL:

CHEMBL4596447

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).