BioLiP

PDB

BioLiP

PDB CCD ID:

4ML

Number of entries in BioLiP:

Chemical formula:

C7 H8 O4

InChI:

InChI=1S/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)/t7-/m1/s1

InChIKey:

FIKLRROSHXQNFN-SSDOTTSWSA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[C]1(CC(O)=O)OC(=O)C=C1
CACTVS 3.341	C[C@@]1(CC(O)=O)OC(=O)C=C1
OpenEye OEToolkits 1.5.0	CC1(C=CC(=O)O1)CC(=O)O
OpenEye OEToolkits 1.5.0	C[C@@]1(C=CC(=O)O1)CC(=O)O
ACDLabs 10.04	O=C1OC(C=C1)(CC(=O)O)C

Name:

[(2S)-2-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid;
4-methylmuconolactone

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).