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BioLiP

PDB CCD ID: 4NN
Number of entries in BioLiP: 1
Chemical formula: C8 H11 N O5
InChI: InChI=1S/C8H11NO5/c1-4(11)9-5-2-6(12)7(3-10)14-8(5)13/h2,6-7,10,12H,3H2,1H3,(H,9,11)/t6-,7+/m0/s1
InChIKey: COFUDTMBMJHQIZ-NKWVEPMBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(=O)NC1=C[C@H](O)[C@@H](CO)OC1=O
OpenEye OEToolkits 1.7.2CC(=O)NC1=CC(C(OC1=O)CO)O
OpenEye OEToolkits 1.7.2CC(=O)NC1=C[C@@H]([C@H](OC1=O)CO)O
CACTVS 3.370CC(=O)NC1=C[CH](O)[CH](CO)OC1=O
ACDLabs 12.01O=C1OC(CO)C(O)C=C1NC(=O)C
Name:N-[(5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-oxo-5,6-dihydro-2H-pyran-3-yl]acetamide
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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