BioLiP

PDB

BioLiP

PDB CCD ID:

HTK

Number of entries in BioLiP:

Chemical formula:

C14 H16 O4

InChI:

InChI=1S/C14H16O4/c1-10(15)7-12(16)8-13(17)9-14(18)11-5-3-2-4-6-11/h2-6,10,15H,7-9H2,1H3/t10-/m0/s1

InChIKey:

XVSDLQKOWGRQBE-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C[C@@H](CC(=O)CC(=O)CC(=O)c1ccccc1)O
OpenEye OEToolkits 1.7.6	CC(CC(=O)CC(=O)CC(=O)c1ccccc1)O
CACTVS 3.370	C[C@H](O)CC(=O)CC(=O)CC(=O)c1ccccc1
CACTVS 3.370	C[CH](O)CC(=O)CC(=O)CC(=O)c1ccccc1
ACDLabs 12.01	O=C(c1ccccc1)CC(=O)CC(=O)CC(O)C

Name:

(7S)-7-hydroxy-1-phenyloctane-1,3,5-trione

ZINC:

ZINC000103545339

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).