BioLiP

PDB

BioLiP

PDB CCD ID:

XZJ

Number of entries in BioLiP:

Chemical formula:

C22 H38 O5

InChI:

InChI=1S/C22H38O5/c1-15(2)10-17(11-16(3)4)8-9-18-12-22(13-23,27-19(18)24)14-26-20(25)21(5,6)7/h9,15-17,23H,8,10-14H2,1-7H3/b18-9+/t22-/m1/s1

InChIKey:

XKEOGEXDEKIDNA-XROMRFNBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)CC(CC=C1CC(OC1=O)(CO)COC(=O)C(C)(C)C)CC(C)C
ACDLabs 12.01	CC(C)CC(CC(C)C)C[C@H]=C1C(=O)OC(C1)(CO)COC(C(C)(C)C)=O
CACTVS 3.385	CC(C)CC(C/C=C/1C[C@@](CO)(COC(=O)C(C)(C)C)OC/1=O)CC(C)C
OpenEye OEToolkits 2.0.7	CC(C)CC(C/C=C/1\C[C@@](OC1=O)(CO)COC(=O)C(C)(C)C)CC(C)C
CACTVS 3.385	CC(C)CC(CC=C1C[C](CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C

Name:

{(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl}methyl 2,2-dimethylpropanoate;
AJH-836

ZINC:

ZINC000001659272

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).