BioLiP

PDB

BioLiP

PDB CCD ID:

JNV

Number of entries in BioLiP:

Chemical formula:

C9 H8 Cl2 O

InChI:

InChI=1S/C9H8Cl2O/c1-6(12)4-7-2-3-8(10)9(11)5-7/h2-3,5H,4H2,1H3

InChIKey:

AJUAASWQUWIMHM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=O)Cc1ccc(c(c1)Cl)Cl
CACTVS 3.385	CC(=O)Cc1ccc(Cl)c(Cl)c1
ACDLabs 12.01	c1(cc(CC(C)=O)ccc1Cl)Cl

Name:

1-(3,4-dichlorophenyl)propan-2-one

ZINC:

ZINC000002558079

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).