BioLiP

PDB

BioLiP

PDB CCD ID:

AUK

Number of entries in BioLiP:

Chemical formula:

C25 H33 N O2

InChI:

InChI=1S/C25H33NO2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)26(28)24-15-7-6-14-23(24)25(22)27/h6-7,10,12,14-16,28H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+

InChIKey:

FIHXCHBEHLCXEG-YEFHWUCQSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C2c1c(cccc1)N(O)C(=C2C\C=C(/C)CC\C=C(/C)CC\C=C(/C)C)C
OpenEye OEToolkits 1.5.0	CC1=C(C(=O)c2ccccc2N1O)C\C=C(/C)\CC\C=C(/C)\CCC=C(C)C
CACTVS 3.341	CC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)N(O)c2ccccc2C1=O
OpenEye OEToolkits 1.5.0	CC1=C(C(=O)c2ccccc2N1O)CC=C(C)CCC=C(C)CCC=C(C)C
CACTVS 3.341	CC(C)=CCCC(/C)=C/CCC(/C)=C/CC1=C(C)N(O)c2ccccc2C1=O

Name:

1-hydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]quinolin-4(1H)-one;
Aurachin C

ChEMBL:

CHEMBL572434

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).