BioLiP

PDB

BioLiP

PDB CCD ID:

D6A

Number of entries in BioLiP:

Chemical formula:

C13 H12 F3 N3 O2

InChI:

InChI=1S/C13H12F3N3O2/c14-13(15,16)8-3-1-7(2-4-8)11-18-12(21-19-11)10-5-9(20)6-17-10/h1-4,9-10,17,20H,5-6H2/t9-,10-/m1/s1

InChIKey:

BFYYUFJLDXZELT-NXEZZACHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(ccc1c2nc(on2)C3CC(CN3)O)C(F)(F)F
OpenEye OEToolkits 2.0.6	c1cc(ccc1c2nc(on2)[C@H]3C[C@H](CN3)O)C(F)(F)F
ACDLabs 12.01	c1cc(C(F)(F)F)ccc1c2noc(n2)C3CC(O)CN3
CACTVS 3.385	O[CH]1CN[CH](C1)c2onc(n2)c3ccc(cc3)C(F)(F)F
CACTVS 3.385	O[C@H]1CN[C@H](C1)c2onc(n2)c3ccc(cc3)C(F)(F)F

Name:

(3R,5R)-5-{3-[4-(trifluoromethyl)phenyl]-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).