BioLiP

PDB

BioLiP

PDB CCD ID:

A1AZA

Number of entries in BioLiP:

Chemical formula:

C21 H20 F2 N4 O2

InChI:

InChI=1S/C21H20F2N4O2/c22-16-11-18-20(24-12-16)25-21(29-18)27-7-5-26(6-8-27)19(28)10-15-4-3-14(9-17(15)23)13-1-2-13/h3-4,9,11-13H,1-2,5-8,10H2

InChIKey:

OUHGRNWLKXAVMD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1C2CC2)F)CC(=O)N3CCN(CC3)c4nc5c(o4)cc(cn5)F
CACTVS 3.385	Fc1cnc2nc(oc2c1)N3CCN(CC3)C(=O)Cc4ccc(cc4F)C5CC5
ACDLabs 12.01	Fc1cc(ccc1CC(=O)N1CCN(CC1)c1nc2ncc(F)cc2o1)C1CC1

Name:

2-(4-cyclopropyl-2-fluorophenyl)-1-[4-(6-fluoro[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]ethan-1-one

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).