BioLiP

PDB

BioLiP

PDB CCD ID:

M69

Number of entries in BioLiP:

Chemical formula:

C13 H11 Cl O3

InChI:

InChI=1S/C13H11ClO3/c14-10-3-1-8(2-4-10)9-5-12(16)11(7-15)13(17)6-9/h1-4,7,9,15H,5-6H2/b11-7-/t9-/m0/s1

InChIKey:

ZUPIYVJLAOGIAC-MKVDPYIPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C2CC(=O)C(=CO)C(=O)C2)Cl
CACTVS 3.385	O[CH]=[C@@]1C(=O)C[CH](CC1=O)c2ccc(Cl)cc2
CACTVS 3.385	O[CH]=[C]1C(=O)C[CH](CC1=O)c2ccc(Cl)cc2
ACDLabs 12.01	Clc1ccc(cc1)C1CC(=O)/C(=C\O)C(=O)C1

Name:

(2seqTrans,5S)-5-(4-chlorophenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione

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).