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BioLiP

PDB CCD ID: ICN
Number of entries in BioLiP: 1
Chemical formula: C6 H11 N O
InChI: InChI=1S/C6H11NO/c1-5(2)6(3,8)4-7/h5,8H,1-3H3/t6-/m1/s1
InChIKey: QCKRFEBWZBKGTR-ZCFIWIBFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)[C@@](C)(C#N)O
ACDLabs 10.04N#CC(O)(C)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C)(C#N)O
CACTVS 3.341CC(C)[C@](C)(O)C#N
CACTVS 3.341CC(C)[C](C)(O)C#N
Name:(S)-2-HYDROXY-2,3-DIMETHYLBUTANENITRILE
ZINC: ZINC000016051693
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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