BioLiP

PDB

BioLiP

PDB CCD ID:

IWX

Number of entries in BioLiP:

Chemical formula:

C18 H19 F N2 O2

InChI:

InChI=1S/C18H19FN2O2/c19-15-4-1-12(2-5-15)14-3-6-16(20)17(11-14)21-18(22)13-7-9-23-10-8-13/h1-6,11,13H,7-10,20H2,(H,21,22)

InChIKey:

ZFCDNONWGMYBHA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc2cc(c1ccc(F)cc1)ccc2N)C3CCOCC3
OpenEye OEToolkits 2.0.4	c1cc(ccc1c2ccc(c(c2)NC(=O)C3CCOCC3)N)F
CACTVS 3.385	Nc1ccc(cc1NC(=O)C2CCOCC2)c3ccc(F)cc3

Name:

N-(4-amino-4'-fluoro[1,1'-biphenyl]-3-yl)oxane-4-carboxamide

ChEMBL:

CHEMBL3828396

ZINC:

ZINC000145105788

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).