BioLiP

PDB

BioLiP

PDB CCD ID:

SSV

Number of entries in BioLiP:

Chemical formula:

C15 H18 O

InChI:

InChI=1S/C15H18O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h3-14H,1-2H3/b4-3+,6-5+,8-7+,10-9+,12-11+,14-13+

InChIKey:

IKKRHADMXZRWGK-IDFWPVMJSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(\C=C\C=C\C=C\C=C\C=C\C=C\C)C
OpenEye OEToolkits 1.6.1	C\C=C\C=C\C=C\C=C\C=C\C=C\C(=O)C
CACTVS 3.352	C/C=C/C=C/C=C/C=C/C=C/C=C/C(C)=O
OpenEye OEToolkits 1.6.1	CC=CC=CC=CC=CC=CC=CC(=O)C
CACTVS 3.352	CC=CC=CC=CC=CC=CC=CC(C)=O

Name:

(3E,5E,7E,9E,11E,13E)-pentadeca-3,5,7,9,11,13-hexaen-2-one

ZINC:

ZINC000058649352

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).