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BioLiP Library

PDB CCD ID: 8KI
Number of entries in BioLiP: 1
Chemical formula: C12 H20 N2 O6
InChI: InChI=1S/C12H20N2O6/c1-6-3-4-20-12(9(17)11(2,19)5-15)10(18)13-7(6)8(16)14-12/h6-7,9,15,17,19H,3-5H2,1-2H3,(H,13,18)(H,14,16)/t6-,7-,9-,11-,12-/m0/s1
InChIKey: BXNDMHSEWSMSNI-USYUNJQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CCOC2(C(=O)NC1C(=O)N2)C(C(C)(CO)O)O
CACTVS 3.385C[CH]1CCO[C]2(NC(=O)[CH]1NC2=O)[CH](O)[C](C)(O)CO
OpenEye OEToolkits 2.0.7C[C@H]1CCO[C@]2(C(=O)N[C@@H]1C(=O)N2)[C@H]([C@](C)(CO)O)O
CACTVS 3.385C[C@H]1CCO[C@@]2(NC(=O)[C@H]1NC2=O)[C@@H](O)[C@@](C)(O)CO
Name:(1S,5S,6S)-5-methyl-1-[(1S,2S)-2-methyl-1,2,3-tris(oxidanyl)propyl]-2-oxa-7,9-diazabicyclo[4.2.2]decane-8,10-dione
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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