BioLiP

PDB

BioLiP

PDB CCD ID:

A1I31

Number of entries in BioLiP:

Chemical formula:

C12 H16 O7

InChI:

InChI=1S/C12H16O7/c1-2-6(13)3-4-7(14)10-11(17)8(5-9(15)16)19-12(10)18/h6,8,13,17H,2-5H2,1H3,(H,15,16)/t6-,8?/m1/s1

InChIKey:

QYBGYGPJRPVKOX-XPJFZRNWSA-N

SMILES:

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

Name:

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

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).