BioLiP

PDB

BioLiP

PDB CCD ID:

T7V

Number of entries in BioLiP:

Chemical formula:

C10 H12 Cl N O

InChI:

InChI=1S/C10H12ClNO/c1-7(12-8(2)13)9-4-3-5-10(11)6-9/h3-7H,1-2H3,(H,12,13)/t7-/m0/s1

InChIKey:

XDFGWKFEFHPPQO-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H](c1cccc(c1)Cl)NC(=O)C
ACDLabs 12.01	c1cc(Cl)cc(C(C)NC(=O)C)c1
OpenEye OEToolkits 2.0.7	CC(c1cccc(c1)Cl)NC(=O)C
CACTVS 3.385	C[C@H](NC(C)=O)c1cccc(Cl)c1
CACTVS 3.385	C[CH](NC(C)=O)c1cccc(Cl)c1

Name:

N-[(1S)-1-(3-chlorophenyl)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).