BioLiP

PDB

BioLiP

PDB CCD ID:

X10

Number of entries in BioLiP:

Chemical formula:

C22 H18 F3 N3 O3

InChI:

InChI=1S/C22H18F3N3O3/c23-17-10-15(11-18(24)20(17)25)13-6-8-14(9-7-13)21(22(30)28-31)27-19(29)12-26-16-4-2-1-3-5-16/h1-11,21,26,31H,12H2,(H,27,29)(H,28,30)/t21-/m1/s1

InChIKey:

NAFBHKRYHPXZDP-OAQYLSRUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ONC(=O)[CH](NC(=O)CNc1ccccc1)c2ccc(cc2)c3cc(F)c(F)c(F)c3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)NCC(=O)NC(c2ccc(cc2)c3cc(c(c(c3)F)F)F)C(=O)NO
OpenEye OEToolkits 2.0.7	c1ccc(cc1)NCC(=O)N[C@H](c2ccc(cc2)c3cc(c(c(c3)F)F)F)C(=O)NO
ACDLabs 12.01	Fc1cc(cc(F)c1F)c1ccc(cc1)C(NC(=O)CNc1ccccc1)C(=O)NO
CACTVS 3.385	ONC(=O)[C@H](NC(=O)CNc1ccccc1)c2ccc(cc2)c3cc(F)c(F)c(F)c3

Name:

N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-N~2~-phenylglycinamide

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).