BioLiP

PDB

BioLiP

PDB CCD ID:

8IT

Number of entries in BioLiP:

Chemical formula:

C14 H13 F N2 O2

InChI:

InChI=1S/C14H13FN2O2/c1-2-11(14(18)19)9-3-4-12(13(15)5-9)10-6-16-8-17-7-10/h3-8,11H,2H2,1H3,(H,18,19)/t11-/m1/s1

InChIKey:

LKTIRPQROJRUNF-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(c1ccc(c(c1)F)c2cncnc2)C(=O)O
CACTVS 3.385	CC[CH](C(O)=O)c1ccc(c(F)c1)c2cncnc2
CACTVS 3.385	CC[C@@H](C(O)=O)c1ccc(c(F)c1)c2cncnc2
OpenEye OEToolkits 2.0.7	CC[C@H](c1ccc(c(c1)F)c2cncnc2)C(=O)O

Name:

(2~{R})-2-(3-fluoranyl-4-pyrimidin-5-yl-phenyl)butanoic 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).