BioLiP

PDB

BioLiP

PDB CCD ID:

S6F

Number of entries in BioLiP:

Chemical formula:

C11 H12 Cl N O2

InChI:

InChI=1S/C11H12ClNO2/c1-8(15)13-10(7-14)6-9-4-2-3-5-11(9)12/h2-5,7,10H,6H2,1H3,(H,13,15)/t10-/m0/s1

InChIKey:

SQWFVCDBFWOPNV-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CC(=O)N[C@@H](Cc1ccccc1Cl)C=O
CACTVS 3.385	CC(=O)N[CH](Cc1ccccc1Cl)C=O
OpenEye OEToolkits 2.0.7	CC(=O)NC(Cc1ccccc1Cl)C=O

Name:

~{N}-[(2~{S})-1-(2-chlorophenyl)-3-oxidanylidene-propan-2-yl]ethanamide

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).