BioLiP

PDB

BioLiP

PDB CCD ID:

NF3

Number of entries in BioLiP:

Chemical formula:

C6 H8 O4

InChI:

InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3-

InChIKey:

XLYMOEINVGRTEX-ARJAWSKDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOC(=O)C=CC(O)=O
OpenEye OEToolkits 2.0.7	CCOC(=O)C=CC(=O)O
OpenEye OEToolkits 2.0.7	CCOC(=O)/C=C\C(=O)O
CACTVS 3.385	CCOC(=O)\C=C/C(O)=O

Name:

(~{Z})-4-ethoxy-4-oxidanylidene-but-2-enoic acid

ZINC:

ZINC000100004911

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).