BioLiP

PDB

BioLiP

PDB CCD ID:

A1I30

Number of entries in BioLiP:

Chemical formula:

C13 H18 O7

InChI:

InChI=1S/C13H18O7/c1-3-7(14)4-5-8(15)11-12(17)9(20-13(11)18)6-10(16)19-2/h7,9,14,17H,3-6H2,1-2H3/t7-,9?/m0/s1

InChIKey:

BVYHCZYOLBHTEM-JAVCKPHESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC[C@@H](CCC(=O)C1=C([C@@H](OC1=O)CC(=O)OC)O)O
CACTVS 3.385	CC[CH](O)CCC(=O)C1=C(O)[CH](CC(=O)OC)OC1=O
OpenEye OEToolkits 2.0.7	CCC(CCC(=O)C1=C(C(OC1=O)CC(=O)OC)O)O
CACTVS 3.385	CC[C@H](O)CCC(=O)C1=C(O)[C@H](CC(=O)OC)OC1=O

Name:

methyl 2-[(2~{S})-3-oxidanyl-4-[(4~{S})-4-oxidanylhexanoyl]-5-oxidanylidene-2~{H}-furan-2-yl]ethanoate

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).