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BioLiP

PDB CCD ID: E2Y
Number of entries in BioLiP: 1
Chemical formula: C12 H13 N O3
InChI: InChI=1S/C12H13NO3/c1-12(2)15-7-9-5-8(10(14)6-13)3-4-11(9)16-12/h3-5,10,14H,7H2,1-2H3/t10-/m0/s1
InChIKey: MMAANSPOXIONGY-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)OCc2cc(ccc2O1)[C@@H](O)C#N
OpenEye OEToolkits 2.0.7CC1(OCc2cc(ccc2O1)C(C#N)O)C
OpenEye OEToolkits 2.0.7CC1(OCc2cc(ccc2O1)[C@H](C#N)O)C
CACTVS 3.385CC1(C)OCc2cc(ccc2O1)[CH](O)C#N
Name:(R)-2-(2,2-dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2-hydroxyacetonitrile;
(R)-alpha-Hydroxy-2,2-dimethyl-4H-1,3-benzodioxin-6-acetonitrile
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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