BioLiP

PDB

BioLiP

PDB CCD ID:

0NI

Number of entries in BioLiP:

Chemical formula:

C25 H33 N O

InChI:

InChI=1S/C25H33NO/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)26-24-15-7-6-14-23(24)25(22)27/h6-7,10,12,14-16H,8-9,11,13,17H2,1-5H3,(H,26,27)/b19-12+,20-16-

InChIKey:

JHMLNOXMSHURLQ-LULTWYLNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=C(C(=O)c2ccccc2N1)CC=C(C)CC/C=C(\C)/CCC=C(C)C
CACTVS 3.385	CC(C)=CCCC(/C)=C/CCC(/C)=C\CC1=C(C)Nc2ccccc2C1=O
OpenEye OEToolkits 2.0.7	CC1=C(C(=O)c2ccccc2N1)CC=C(C)CCC=C(C)CCC=C(C)C
CACTVS 3.385	CC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)Nc2ccccc2C1=O

Name:

Aurachin D;
2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-quinolin-4-one

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).