BioLiP

PDB

BioLiP

PDB CCD ID:

A1BA2

Number of entries in BioLiP:

Chemical formula:

C6 H6 Cl2 O2

InChI:

InChI=1S/C6H6Cl2O2/c7-3-1-5(9)6(10)2-4(3)8/h5,9H,1-2H2/t5-/m1/s1

InChIKey:

UPFPMVWORXIWOQ-RXMQYKEDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH]1CC(=C(Cl)CC1=O)Cl
OpenEye OEToolkits 2.0.7	C1[C@H](C(=O)CC(=C1Cl)Cl)O
OpenEye OEToolkits 2.0.7	C1C(C(=O)CC(=C1Cl)Cl)O
ACDLabs 14.52	ClC=1CC(=O)C(O)CC=1Cl
CACTVS 3.385	O[C@@H]1CC(=C(Cl)CC1=O)Cl

Name:

(6R)-3,4-dichloro-6-hydroxycyclohex-3-en-1-one

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).