BioLiP

PDB

BioLiP

PDB CCD ID:

OTT

Number of entries in BioLiP:

Chemical formula:

C8 H10 O2

InChI:

InChI=1S/C8H10O2/c1-2-3-4-5-6-7-8(9)10/h2-7H,1H3,(H,9,10)/b3-2+,5-4+,7-6+

InChIKey:

IAAPVNQZSBLWKH-ICDJNDDTSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC=CC=CC=CC(O)=O
ACDLabs 12.01	O=C(O)\C=C\C=C\C=C\C
CACTVS 3.370	C/C=C/C=C/C=C/C(O)=O
OpenEye OEToolkits 1.7.0	C/C=C/C=C/C=C/C(=O)O
OpenEye OEToolkits 1.7.0	CC=CC=CC=CC(=O)O

Name:

(2E,4E,6E)-octa-2,4,6-trienoic acid;
2,4,6-OCTATRIENOIC ACID

ChEMBL:

CHEMBL1208330

ZINC:

ZINC000001733900

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).