BioLiP

PDB

BioLiP

PDB CCD ID:

MB8

Number of entries in BioLiP:

Chemical formula:

C5 H8 O2

InChI:

InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-

InChIKey:

UIERETOOQGIECD-ARJAWSKDSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC=C(C)C(O)=O
CACTVS 3.370	C\C=C(C)/C(O)=O
OpenEye OEToolkits 1.7.6	C/C=C(/C)\C(=O)O
OpenEye OEToolkits 1.7.6	CC=C(C)C(=O)O
ACDLabs 12.01	O=C(O)\C(=C/C)C

Name:

(2Z)-2-methylbut-2-enoic acid

ChEMBL:

CHEMBL55941

ZINC:

ZINC000000897447

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).