BioLiP

PDB

BioLiP

PDB CCD ID:

UV8

Number of entries in BioLiP:

Chemical formula:

C24 H27 Br O2

InChI:

InChI=1S/C24H27BrO2/c1-15(12-17-6-7-18(22(26)27)14-21(17)25)16-8-9-19-20(13-16)24(4,5)11-10-23(19,2)3/h6-9,12-14H,10-11H2,1-5H3,(H,26,27)

InChIKey:

CTUBWRWXDXMLOB-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=Cc1ccc(cc1Br)C(O)=O)c2ccc3c(c2)C(C)(C)CCC3(C)C
OpenEye OEToolkits 1.9.2	CC(=Cc1ccc(cc1Br)C(=O)O)c2ccc3c(c2)C(CCC3(C)C)(C)C
ACDLabs 12.01	O=C(O)c1ccc(c(Br)c1)\C=C(\c2ccc3c(c2)C(CCC3(C)C)(C)C)C
CACTVS 3.385	C\C(=C/c1ccc(cc1Br)C(O)=O)c2ccc3c(c2)C(C)(C)CCC3(C)C

Name:

3-bromo-4-[(1E)-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]benzoic 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).