BioLiP

PDB

BioLiP

PDB CCD ID:

XKI

Number of entries in BioLiP:

Chemical formula:

C23 H23 F3 N4 O4

InChI:

InChI=1S/C23H23F3N4O4/c24-23(25,26)16-8-3-2-7-15(16)19-20(21(27)30-22(28)29-19)34-13-5-12-33-17-9-4-1-6-14(17)10-11-18(31)32/h1-4,6-9H,5,10-13H2,(H,31,32)(H4,27,28,29,30)

InChIKey:

OUIRZIUAXRLDKD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Nc1nc(c2ccccc2C(F)(F)F)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)c3ccccc3C(F)(F)F
CACTVS 3.385	Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(n1)c3ccccc3C(F)(F)F

Name:

3-{2-[3-({(6M)-2,4-diamino-6-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic 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).