BioLiP

PDB

BioLiP

PDB CCD ID:

AUI

Number of entries in BioLiP:

Chemical formula:

C25 H33 N O2

InChI:

InChI=1S/C25H33NO2/c1-17(2)15-21(27)16-19(4)10-8-9-18(3)13-14-22-20(5)26-24-12-7-6-11-23(24)25(22)28/h6-7,10-13,15,21,27H,8-9,14,16H2,1-5H3,(H,26,28)/b18-13+,19-10+/t21-/m0/s1

InChIKey:

ODRSQPIWTIGZOH-ZDQFAWOQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)=C[C@H](O)CC(/C)=C/CCC(/C)=C/CC1=C(C)Nc2ccccc2C1=O
OpenEye OEToolkits 1.7.6	CC1=C(C(=O)c2ccccc2N1)CC=C(C)CCC=C(C)CC(C=C(C)C)O
OpenEye OEToolkits 1.7.6	CC1=C(C(=O)c2ccccc2N1)C/C=C(\C)/CC/C=C(\C)/C[C@H](C=C(C)C)O
CACTVS 3.385	CC(C)=C[CH](O)CC(C)=CCCC(C)=CCC1=C(C)Nc2ccccc2C1=O
ACDLabs 12.01	O=C2c1c(cccc1)NC(=C2C\C=C(/C)CC\C=C(/C)CC(O)\C=C(/C)C)C

Name:

3-[(2E,6E,9R)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-2-methylquinolin-4(1H)-one;
Dehydroxy-aurachin RE

ZINC:

ZINC000095921050

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).