BioLiP

PDB

BioLiP

PDB CCD ID:

5NE

Number of entries in BioLiP:

Chemical formula:

C12 H10 O2

InChI:

InChI=1S/C12H10O2/c1-8-4-2-6-10-9(8)5-3-7-11(10)12(13)14/h2-7H,1H3,(H,13,14)

InChIKey:

VLEZTIKHFUAVRK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	Cc1cccc2c1cccc2C(=O)O
CACTVS 3.385	Cc1cccc2c1cccc2C(O)=O
ACDLabs 12.01	O=C(O)c1cccc2c1cccc2C

Name:

5-methylnaphthalene-1-carboxylic acid

ZINC:

ZINC000039649381

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).