BioLiP

PDB

BioLiP

PDB CCD ID:

A1I6V

Number of entries in BioLiP:

Chemical formula:

C13 H16 O3

InChI:

InChI=1S/C13H16O3/c1-8-5-6-13(10(3)15,11(4)16)7-12(8)9(2)14/h5-8H,1-4H3/t8-/m1/s1

InChIKey:

STOJPEQBZJHLSX-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H]1C=CC(C=C1C(C)=O)(C(C)=O)C(C)=O
CACTVS 3.385	C[CH]1C=CC(C=C1C(C)=O)(C(C)=O)C(C)=O
OpenEye OEToolkits 2.0.7	CC1C=CC(C=C1C(=O)C)(C(=O)C)C(=O)C
OpenEye OEToolkits 2.0.7	C[C@@H]1C=CC(C=C1C(=O)C)(C(=O)C)C(=O)C

Name:

1-[(6~{R})-3,3-diethanoyl-6-methyl-cyclohexa-1,4-dien-1-yl]ethanone

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).