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BioLiP

PDB CCD ID: ZPF
Number of entries in BioLiP: 2
Chemical formula: C9 H15 N O6
InChI: InChI=1S/C9H15NO6/c1-4(12)10-5-6(13)7(14)9(2-11)3-15-8(5)16-9/h5-8,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6-,7-,8+,9+/m1/s1
InChIKey: HXIYAFJXGOVJDG-HXLXBVJFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](O)[C]2(CO)CO[CH]1O2
CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@]2(CO)CO[C@H]1O2
ACDLabs 12.01C2(C(C1(COC(O1)C2NC(=O)C)CO)O)O
OpenEye OEToolkits 2.0.4CC(=O)N[C@@H]1[C@H]([C@H]([C@@]2(CO[C@H]1O2)CO)O)O
OpenEye OEToolkits 2.0.4CC(=O)NC1C(C(C2(COC1O2)CO)O)O
Name:N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-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).
  • 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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