BioLiP

PDB

BioLiP

PDB CCD ID:

T8N

Number of entries in BioLiP:

Chemical formula:

C7 H8 O6

InChI:

InChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/b4-2+

InChIKey:

MRNZYUAGJLJQAM-DUXPYHPUSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COC(=O)CC(=CC(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0	COC(=O)CC(=CC(=O)O)C(=O)O
OpenEye OEToolkits 1.5.0	COC(=O)C/C(=C\C(=O)O)/C(=O)O
CACTVS 3.341	COC(=O)C\C(=C/C(O)=O)C(O)=O
ACDLabs 10.04	O=C(O)/C(=C/C(=O)O)CC(=O)OC

Name:

(2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic 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).