BioLiP

PDB

BioLiP

PDB CCD ID:

1XX

Number of entries in BioLiP:

Chemical formula:

C6 H8 O3

InChI:

InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3/t3-/m1/s1

InChIKey:

INAXVXBDKKUCGI-GSVOUGTGSA-N

SMILES:

Software	SMILES
CACTVS 3.370	C[C@H]1OC(=C(O)C1=O)C
OpenEye OEToolkits 1.7.6	C[C@@H]1C(=O)C(=C(O1)C)O
ACDLabs 12.01	O=C1C(O)=C(OC1C)C
OpenEye OEToolkits 1.7.6	CC1C(=O)C(=C(O1)C)O
CACTVS 3.370	C[CH]1OC(=C(O)C1=O)C

Name:

(2R)-4-hydroxy-2,5-dimethylfuran-3(2H)-one

ZINC:

ZINC000084397754

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).