BioLiP

PDB

BioLiP

PDB CCD ID:

Q69

Number of entries in BioLiP:

Chemical formula:

C10 H12 Cl N O2

InChI:

InChI=1S/C10H12ClNO2/c1-7(14)12-10(6-13)8-3-2-4-9(11)5-8/h2-5,10,13H,6H2,1H3,(H,12,14)/t10-/m0/s1

InChIKey:

IHPBIPNWENCKAM-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)NC(CO)c1cccc(c1)Cl
ACDLabs 12.01	Clc1cc(ccc1)C(NC(C)=O)CO
OpenEye OEToolkits 2.0.7	CC(=O)N[C@@H](CO)c1cccc(c1)Cl
CACTVS 3.385	CC(=O)N[CH](CO)c1cccc(Cl)c1
CACTVS 3.385	CC(=O)N[C@@H](CO)c1cccc(Cl)c1

Name:

N-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]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).