BioLiP

PDB

BioLiP

PDB CCD ID:

1EN

Number of entries in BioLiP:

Chemical formula:

C21 H15 Cl F N3 O

InChI:

InChI=1S/C21H15ClFN3O/c22-15-9-7-14(8-10-15)21(11-12-21)20-25-24-19-18(6-3-13-26(19)20)27-17-5-2-1-4-16(17)23/h1-10,13H,11-12H2

InChIKey:

OUNKWLWWQCCPIP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Fc1ccccc1Oc2cccn3c2nnc3C4(CC4)c5ccc(Cl)cc5
OpenEye OEToolkits 1.7.6	c1ccc(c(c1)Oc2cccn3c2nnc3C4(CC4)c5ccc(cc5)Cl)F
ACDLabs 12.01	Clc1ccc(cc1)C5(c4nnc3c(Oc2ccccc2F)cccn34)CC5

Name:

3-[1-(4-chlorophenyl)cyclopropyl]-8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridine

ChEMBL:

CHEMBL3318965

ZINC:

ZINC000098207959

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).