BioLiP

PDB

BioLiP

PDB CCD ID:

58X

Number of entries in BioLiP:

Chemical formula:

C10 H16 O2

InChI:

InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+

InChIKey:

ZHYZQXUYZJNEHD-VQHVLOKHSA-N

SMILES:

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

Name:

(2E)-3,7-dimethylocta-2,6-dienoic acid

ChEMBL:

CHEMBL170190

ZINC:

ZINC000001758085

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).