BioLiP

PDB

BioLiP

PDB CCD ID:

A1L8J

Number of entries in BioLiP:

Chemical formula:

C25 H30 O3

InChI:

InChI=1S/C25H30O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-22-23(26)20-13-5-6-14-21(20)24(27)25(22)28/h5-6,9,11,13-15,28H,7-8,10,12,16H2,1-4H3/b18-11+,19-15+

InChIKey:

RVUBWVZWMHPOJL-CFBAGHHKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=CCCC(=CCCC(=CCC1=C(C(=O)c2ccccc2C1=O)O)C)C)C
CACTVS 3.385	CC(C)=CCCC(/C)=C/CCC(/C)=C/CC1=C(O)C(=O)c2ccccc2C1=O
OpenEye OEToolkits 2.0.7	CC(=CCC/C(=C/CC/C(=C/CC1=C(C(=O)c2ccccc2C1=O)O)/C)/C)C
CACTVS 3.385	CC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O

Name:

2-HYDROXY-3-FARNESYL-1,4-NAPHTHOQUINONE;
2-oxidanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione

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).