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BioLiP

PDB CCD ID: MB8
Number of entries in BioLiP: 2
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:
SoftwareSMILES
CACTVS 3.370CC=C(C)C(O)=O
CACTVS 3.370C\C=C(C)/C(O)=O
OpenEye OEToolkits 1.7.6C/C=C(/C)\C(=O)O
OpenEye OEToolkits 1.7.6CC=C(C)C(=O)O
ACDLabs 12.01O=C(O)\C(=C/C)C
Name:(2Z)-2-methylbut-2-enoic acid
ChEMBL: CHEMBL55941
ZINC: ZINC000000897447
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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