BioLiP

PDB

BioLiP

PDB CCD ID:

XOG

Number of entries in BioLiP:

Chemical formula:

C10 H14 O2

InChI:

InChI=1S/C10H14O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-8H,3-4H2,1-2H3/b9-6+,10-5+

InChIKey:

GRHWFPUCRVCMRY-TXFIJWAUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	C/C(=C\C=O)/CC/C=C(\C)/C=O
OpenEye OEToolkits 1.9.2	CC(=CC=O)CCC=C(C)C=O
CACTVS 3.385	CC(CCC=C(C)C=O)=CC=O
ACDLabs 12.01	O=C[C@H]=C(C)CC[C@H]=C(C)C=O
CACTVS 3.385	C\C(CC\C=C(/C)C=O)=C/C=O

Name:

(2E,6E)-2,6-dimethylocta-2,6-dienedial;
8-oxogeranial

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).