BioLiP

PDB

BioLiP

PDB CCD ID:

XWD

Number of entries in BioLiP:

Chemical formula:

InChI:

InChI=1S/C21H17F2N5O2/c22-13-3-5-14(6-4-13)28-9-1-2-12(10-18(28)29)21-25-20(27-30-21)15-7-8-17(23)16-11-24-26-19(15)16/h3-8,11-12H,1-2,9-10H2,(H,24,26)/t12-/m1/s1

InChIKey:

BKJFYBNBUSLPGV-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc(cc1)N2CCC[CH](CC2=O)c3onc(n3)c4ccc(F)c5c[nH]nc45
CACTVS 3.385	Fc1ccc(cc1)N2CCC[C@H](CC2=O)c3onc(n3)c4ccc(F)c5c[nH]nc45
OpenEye OEToolkits 2.0.7	c1cc(ccc1N2CCCC(CC2=O)c3nc(no3)c4ccc(c5c4n[nH]c5)F)F

Name:

4-[3-(4-fluoranyl-2~{H}-indazol-7-yl)-1,2,4-oxadiazol-5-yl]-1-(4-fluorophenyl)azepan-2-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).