BioLiP

PDB

BioLiP

PDB CCD ID:

605

Number of entries in BioLiP:

Chemical formula:

C21 H18 F2 N2 O

InChI:

InChI=1S/C21H18F2N2O/c22-18-8-9-19(23)17(11-18)12-20(24)14-6-4-13(5-7-14)15-2-1-3-16(10-15)21(25)26/h1-11,20H,12,24H2,(H2,25,26)/t20-/m1/s1

InChIKey:

JYKFWUXBFJJDTP-HXUWFJFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)C(=O)N)c2ccc(cc2)[C@@H](Cc3cc(ccc3F)F)N
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)C(=O)N)c2ccc(cc2)C(Cc3cc(ccc3F)F)N
CACTVS 3.341	N[C@H](Cc1cc(F)ccc1F)c2ccc(cc2)c3cccc(c3)C(N)=O
ACDLabs 10.04	Fc1ccc(F)cc1CC(c3ccc(c2cc(C(=O)N)ccc2)cc3)N
CACTVS 3.341	N[CH](Cc1cc(F)ccc1F)c2ccc(cc2)c3cccc(c3)C(N)=O

Name:

4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3-carboxamide

ChEMBL:

CHEMBL452289

DrugBank:

DB07181

ZINC:

ZINC000024981641

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).