BioLiP

PDB

BioLiP

PDB CCD ID:

KNU

Number of entries in BioLiP:

Chemical formula:

C10 H11 Cl F N O

InChI:

InChI=1S/C10H11ClFNO/c1-6(13-7(2)14)8-3-9(11)5-10(12)4-8/h3-6H,1-2H3,(H,13,14)/t6-/m0/s1

InChIKey:

UITKLCSYIUGNOE-LURJTMIESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(c1cc(cc(c1)Cl)F)NC(=O)C
CACTVS 3.385	C[CH](NC(C)=O)c1cc(F)cc(Cl)c1
CACTVS 3.385	C[C@H](NC(C)=O)c1cc(F)cc(Cl)c1
ACDLabs 12.01	Fc1cc(cc(Cl)c1)C(C)NC(C)=O
OpenEye OEToolkits 2.0.7	C[C@@H](c1cc(cc(c1)Cl)F)NC(=O)C

Name:

N-[(1S)-1-(3-chloro-5-fluorophenyl)ethyl]acetamide

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).