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BioLiP

PDB CCD ID: MDH
Number of entries in BioLiP: 0
Chemical formula: C5 H9 N O2
InChI: InChI=1S/C5H9NO2/c1-3-4(6-2)5(7)8/h3,6H,1-2H3,(H,7,8)/b4-3-
InChIKey: XLSUHJCPPCGPHF-ARJAWSKDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN\C(=C/C)C(O)=O
OpenEye OEToolkits 1.5.0CC=C(C(=O)O)NC
OpenEye OEToolkits 1.5.0C\C=C(\C(=O)O)/NC
ACDLabs 10.04O=C(O)C(=C/C)/NC
CACTVS 3.341CNC(=CC)C(O)=O
Name:N-METHYLDEHYDROBUTYRINE
DrugBank: DB04225
ZINC: ZINC000100034046
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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