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BioLiP Library

PDB CCD ID: 5Z9
Number of entries in BioLiP: 4
Chemical formula: C5 H9 N O
InChI: InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m1/s1
InChIKey: VMEHOTODTPXCKT-RXMQYKEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@](C)(C#N)O
CACTVS 3.385CC[C@@](C)(O)C#N
OpenEye OEToolkits 2.0.7CCC(C)(C#N)O
CACTVS 3.385CC[C](C)(O)C#N
Name:(2R)-2-methyl-2-oxidanyl-butanenitrile
ZINC: ZINC000062238029
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)(download the PDF file).
  • 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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