BioLiP

PDB

BioLiP

PDB CCD ID:

1EO

Number of entries in BioLiP:

Chemical formula:

C19 H18 F N3 O2

InChI:

InChI=1S/C19H18FN3O2/c20-13-4-1-2-5-14(13)25-15-6-3-11-23-16(15)21-22-17(23)18-7-9-19(24,12-18)10-8-18/h1-6,11,24H,7-10,12H2/t18-,19+

InChIKey:

WEOITARZWXYXSX-KDURUIRLSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Fc5ccccc5Oc4cccn1c4nnc1C23CCC(O)(CC2)C3
OpenEye OEToolkits 1.7.6	c1ccc(c(c1)Oc2cccn3c2nnc3C45CCC(C4)(CC5)O)F
CACTVS 3.370	OC12CCC(CC1)(C2)c3nnc4n3cccc4Oc5ccccc5F

Name:

(1s,4s)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-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).