BioLiP

PDB

BioLiP

PDB CCD ID:

W5Q

Number of entries in BioLiP:

Chemical formula:

C12 H16 F2 N2 O

InChI:

InChI=1S/C12H16F2N2O/c1-3-15-12(17)7-16-8(2)10-5-4-9(13)6-11(10)14/h4-6,8,16H,3,7H2,1-2H3,(H,15,17)/t8-/m0/s1

InChIKey:

MBDHDPFJMNIJOR-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCNC(=O)CN[C@@H](C)c1ccc(cc1F)F
CACTVS 3.385	CCNC(=O)CN[C@@H](C)c1ccc(F)cc1F
OpenEye OEToolkits 2.0.7	CCNC(=O)CNC(C)c1ccc(cc1F)F
CACTVS 3.385	CCNC(=O)CN[CH](C)c1ccc(F)cc1F
ACDLabs 12.01	Fc1cc(F)ccc1C(C)NCC(=O)NCC

Name:

N~2~-[(1S)-1-(2,4-difluorophenyl)ethyl]-N-ethylglycinamide

ZINC:

ZINC000035138949

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).