BioLiP

PDB

BioLiP

PDB CCD ID:

W90

Number of entries in BioLiP:

Chemical formula:

C13 H15 Cl2 N O3

InChI:

InChI=1S/C13H15Cl2NO3/c1-13(2,7-12(18)19)6-11(17)16-10-4-8(14)3-9(15)5-10/h3-5H,6-7H2,1-2H3,(H,16,17)(H,18,19)

InChIKey:

RHQOVBPVXKPJBH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(CC(O)=O)CC(=O)Nc1cc(Cl)cc(Cl)c1
OpenEye OEToolkits 2.0.7	CC(C)(CC(=O)Nc1cc(cc(c1)Cl)Cl)CC(=O)O
ACDLabs 12.01	Clc1cc(NC(=O)CC(C)(C)CC(=O)O)cc(Cl)c1

Name:

5-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid

ZINC:

ZINC000000101009

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).