BioLiP

PDB

BioLiP

PDB CCD ID:

R13

Number of entries in BioLiP:

Chemical formula:

C23 H30 O2

InChI:

InChI=1S/C23H30O2/c1-16(14-21(24)25)8-7-9-17(2)18-10-11-19-20(15-18)23(5,6)13-12-22(19,3)4/h7-11,14-15H,12-13H2,1-6H3,(H,24,25)/b8-7+,16-14+,17-9+

InChIKey:

HGGVUZHIUHCATB-OOUGZNGESA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)\C=C(\C=C\C=C(\c1ccc2c(c1)C(CCC2(C)C)(C)C)C)C
CACTVS 3.341	CC(C=CC=C(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=CC(O)=O
CACTVS 3.341	CC(/C=C/C=C(C)/c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(O)=O
OpenEye OEToolkits 1.5.0	CC(=CC(=O)O)C=CC=C(C)c1ccc2c(c1)C(CCC2(C)C)(C)C
OpenEye OEToolkits 1.5.0	C\C(=C/C(=O)O)\C=C\C=C(/C)\c1ccc2c(c1)C(CCC2(C)C)(C)C

Name:

3-METHYL-7-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTHALEN-2-YL) -OCTA-2,4,6-TRIENOIC ACID

ChEMBL:

CHEMBL160376

ZINC:

ZINC000027719619

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).