BioLiP

PDB

BioLiP

PDB CCD ID:

Z24

Number of entries in BioLiP:

Chemical formula:

C11 H11 F2 N O3

InChI:

InChI=1S/C11H11F2NO3/c12-7-1-2-9(8(13)4-7)14-5-6(11(16)17)3-10(14)15/h1-2,4,6,10,15H,3,5H2,(H,16,17)/t6-,10-/m1/s1

InChIKey:

HKKAZODAIOIPGM-LHLIQPBNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[C@@H]1C[C@H](CN1c2ccc(F)cc2F)C(O)=O
OpenEye OEToolkits 2.0.6	c1cc(c(cc1F)F)N2C[C@@H](C[C@H]2O)C(=O)O
OpenEye OEToolkits 2.0.6	c1cc(c(cc1F)F)N2CC(CC2O)C(=O)O
CACTVS 3.385	O[CH]1C[CH](CN1c2ccc(F)cc2F)C(O)=O

Name:

(3~{R},5~{R})-1-[2,4-bis(fluoranyl)phenyl]-5-oxidanyl-pyrrolidine-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).