BioLiP

PDB

BioLiP

PDB CCD ID:

HBV

Number of entries in BioLiP:

Chemical formula:

C20 H27 F N2 O2

InChI:

InChI=1S/C20H27FN2O2/c1-23(11-17-3-2-16(7-18(17)21)19(24)22-25)12-20-8-13-4-14(9-20)6-15(5-13)10-20/h2-3,7,13-15,25H,4-6,8-12H2,1H3,(H,22,24)/t13-,14+,15-,20-

InChIKey:

IGZQZELTOHAHNW-PVGDPBLGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN(Cc1ccc(cc1F)C(=O)NO)CC23CC4CC(C2)CC(C4)C3
ACDLabs 12.01	C(C13CC2CC(C1)CC(C2)C3)N(C)Cc4c(F)cc(C(=O)NO)cc4
CACTVS 3.385	CN(Cc1ccc(cc1F)C(=O)NO)CC23CC4CC(CC(C4)C2)C3

Name:

3-fluoro-N-hydroxy-4-[(methyl{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)methyl]benzamide;
Bavarostat

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).