BioLiP

PDB

BioLiP

PDB CCD ID:

VL8

Number of entries in BioLiP:

Chemical formula:

C11 H13 Cl2 N O2

InChI:

InChI=1S/C11H13Cl2NO2/c1-3-10(11(15)14-2)16-7-4-5-8(12)9(13)6-7/h4-6,10H,3H2,1-2H3,(H,14,15)/t10-/m1/s1

InChIKey:

CWZMYVACWFQQKV-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(C(=O)NC)Oc1ccc(c(c1)Cl)Cl
CACTVS 3.385	CC[CH](Oc1ccc(Cl)c(Cl)c1)C(=O)NC
OpenEye OEToolkits 2.0.7	CC[C@H](C(=O)NC)Oc1ccc(c(c1)Cl)Cl
CACTVS 3.385	CC[C@@H](Oc1ccc(Cl)c(Cl)c1)C(=O)NC
ACDLabs 12.01	Clc1ccc(OC(CC)C(=O)NC)cc1Cl

Name:

(2R)-2-(3,4-dichlorophenoxy)-N-methylbutanamide

ZINC:

ZINC000096034555

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).