SEQ2FUN

BioLiP

PDB CCD ID: CNH
Number of entries in BioLiP: 23
Chemical formula: C4 H7 N O
InChI: InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3
InChIKey: MWFMGBPGAXYFAR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)(O)C#N
OpenEye OEToolkits 1.5.0CC(C)(C#N)O
ACDLabs 10.04N#CC(O)(C)C
Name:2-HYDROXY-2-METHYLPROPANENITRILE;
ACETONE CYANOHYDRIN
ChEMBL: CHEMBL1231861
DrugBank: DB02203
ZINC: ZINC000008217842
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).