BioLiP

PDB

BioLiP

PDB CCD ID:

ELI

Number of entries in BioLiP:

Chemical formula:

C17 H18 O4

InChI:

InChI=1S/C17H18O4/c1-11-12(7-3-2-4-10-15(18)19)17(21)14-9-6-5-8-13(14)16(11)20/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,19)

InChIKey:

ICGRXHWXPCXIKM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1=C(C(=O)c2ccccc2C1=O)CCCCCC(=O)O
CACTVS 3.341	CC1=C(CCCCCC(O)=O)C(=O)c2ccccc2C1=O
ACDLabs 10.04	O=C2c1c(cccc1)C(=O)C(=C2C)CCCCCC(=O)O

Name:

6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANOIC ACID

ChEMBL:

CHEMBL135287

DrugBank:

DB07714

ZINC:

ZINC000001909560

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).