BioLiP

PDB

BioLiP

PDB CCD ID:

V4R

Number of entries in BioLiP:

Chemical formula:

C15 H20 O2

InChI:

InChI=1S/C15H20O2/c1-10-8-11-6-4-5-7-15(2,3)13(11)9-12(10)14(16)17/h8-9H,4-7H2,1-3H3,(H,16,17)

InChIKey:

OKYQUEUSNCCTIQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c1cc2c(CCCCC2(C)C)cc1C
OpenEye OEToolkits 2.0.7	Cc1cc2c(cc1C(=O)O)C(CCCC2)(C)C
CACTVS 3.385	Cc1cc2CCCCC(C)(C)c2cc1C(O)=O

Name:

3,9,9-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylic 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).