BioLiP

PDB

BioLiP

PDB CCD ID:

3ML

Number of entries in BioLiP:

Chemical formula:

C7 H8 O4

InChI:

InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/t5-/m0/s1

InChIKey:

GXEVIPDDAUJTCF-YFKPBYRVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1=CC(=O)O[C@H]1CC(=O)O
OpenEye OEToolkits 1.5.0	CC1=CC(=O)OC1CC(=O)O
CACTVS 3.341	CC1=CC(=O)O[CH]1CC(O)=O
CACTVS 3.341	CC1=CC(=O)O[C@H]1CC(O)=O
ACDLabs 10.04	O=C1OC(C(=C1)C)CC(=O)O

Name:

[(2S)-3-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid;
3-methylmuconolactone

ZINC:

ZINC000000902084

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).