BioLiP

PDB

BioLiP

PDB CCD ID:

A1JE8

Number of entries in BioLiP:

Chemical formula:

C12 H12 F N3 O2

InChI:

InChI=1S/C12H12FN3O2/c13-8-3-1-7(2-4-8)11-15-12(18-16-11)10-5-9(17)6-14-10/h1-4,9-10,14,17H,5-6H2/t9-,10+/m1/s1

InChIKey:

FZFUFKCKPSCCJC-ZJUUUORDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2nc(on2)C3CC(CN3)O)F
CACTVS 3.385	O[CH]1CN[CH](C1)c2onc(n2)c3ccc(F)cc3
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2nc(on2)[C@@H]3C[C@H](CN3)O)F
CACTVS 3.385	O[C@H]1CN[C@@H](C1)c2onc(n2)c3ccc(F)cc3

Name:

(3~{R},5~{S})-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

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).