BioLiP

PDB

BioLiP

PDB CCD ID:

70H

Number of entries in BioLiP:

Chemical formula:

C15 H14 O2

InChI:

InChI=1S/C15H14O2/c1-11-5-2-6-12-7-3-8-13(15(11)12)9-4-10-14(16)17/h2-9H,10H2,1H3,(H,16,17)/b9-4+

InChIKey:

FALDQPGQWAZNKV-RUDMXATFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	Cc1cccc2c1c(ccc2)C=CCC(=O)O
CACTVS 3.385	Cc1cccc2cccc(\C=C\CC(O)=O)c12
OpenEye OEToolkits 2.0.5	Cc1cccc2c1c(ccc2)/C=C/CC(=O)O
CACTVS 3.385	Cc1cccc2cccc(C=CCC(O)=O)c12
ACDLabs 12.01	[C@H](CC(O)=O)=Cc2c1c(C)cccc1ccc2

Name:

(3E)-4-(8-methylnaphthalen-1-yl)but-3-enoic acid

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).