BioLiP

PDB

BioLiP

PDB CCD ID:

A1D91

Number of entries in BioLiP:

Chemical formula:

C22 H34 O6

InChI:

InChI=1S/C22H34O6/c1-5-6-16-18(25)12-21(26)27-20(16)11-17(24)14(2)7-8-19-15(3)13-22(4,28-19)9-10-23/h7,15-16,19-20,23H,5-6,8-13H2,1-4H3/b14-7+/t15-,16-,19-,20+,22-/m0/s1

InChIKey:

MVJVJKSGEMISOL-HXEGTYTISA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC[C@@H]1[C@@H](CC(=O)C(/C)=C/C[C@@H]2O[C@@](C)(CCO)C[C@@H]2C)OC(=O)CC1=O
CACTVS 3.385	CCC[CH]1[CH](CC(=O)C(C)=CC[CH]2O[C](C)(CCO)C[CH]2C)OC(=O)CC1=O
OpenEye OEToolkits 2.0.7	CCCC1C(OC(=O)CC1=O)CC(=O)C(=CCC2C(CC(O2)(C)CCO)C)C
OpenEye OEToolkits 2.0.7	CCC[C@@H]1[C@H](OC(=O)CC1=O)CC(=O)/C(=C/C[C@H]2[C@H](C[C@](O2)(C)CCO)C)/C

Name:

(5~{R},6~{R})-6-[(~{E})-5-[(2~{S},3~{S},5~{R})-5-(2-hydroxyethyl)-3,5-dimethyl-oxolan-2-yl]-3-methyl-2-oxidanylidene-pent-3-enyl]-5-propyl-oxane-2,4-dione

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).