BioLiP

PDB

BioLiP

PDB CCD ID:

A1EFU

Number of entries in BioLiP:

216

Chemical formula:

C41 H58 O2

InChI:

InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3

InChIKey:

ZQFURSYWJPLAJR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(C)(C)C(=O)\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\CC\C=C(C)\CCC=C(C)C
OpenEye OEToolkits 2.0.7	CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(=O)C(C)(C)OC)C)C)C)C
OpenEye OEToolkits 2.0.7	CC(=CCC/C(=C/CCC(=CC=CC(=C/C=C/C=C(C)C=CC=C(C)C=CC=C(C)/C=C/C(=O)C(C)(C)OC)C)C)/C)C
CACTVS 3.385	COC(C)(C)C(=O)C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C

Name:

(4~{E},16~{E},26~{E})-2-methoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-one;
Spheroidenone

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).