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BioLiP

PDB CCD ID: T9M
Number of entries in BioLiP: 1
Chemical formula: C9 H16 N2 O3
InChI: InChI=1S/C9H16N2O3/c1-4-5-10-9(14)8(6(2)12)11-7(3)13/h4,6,8,12H,1,5H2,2-3H3,(H,10,14)(H,11,13)/t6-,8+/m0/s1
InChIKey: STYVOOMPCLDYII-POYBYMJQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](O)[C@@H](NC(C)=O)C(=O)NCC=C
CACTVS 3.385C[CH](O)[CH](NC(C)=O)C(=O)NCC=C
OpenEye OEToolkits 2.0.7CC(C(C(=O)NCC=C)NC(=O)C)O
ACDLabs 12.01N(C(C)=O)C(C(=O)NC\C=C)C(C)O
OpenEye OEToolkits 2.0.7C[C@H]([C@H](C(=O)NCC=C)NC(=O)C)O
Name:N~2~-acetyl-N-prop-2-en-1-yl-D-allothreoninamide
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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