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BioLiP

PDB CCD ID: D9D
Number of entries in BioLiP: 2
Chemical formula: C16 H24 N2 O6
InChI: InChI=1S/C16H24N2O6/c19-8-11-2-1-10(23-11)7-17-13-12-9-22-16(24-12)14(15(13)20)18-3-5-21-6-4-18/h1-2,12-17,19-20H,3-9H2/t12-,13-,14-,15+,16-/m1/s1
InChIKey: QPKSUNGYGHKTGL-DGXTUMSLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(oc1CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)N4CCOCC4)CO
CACTVS 3.385OCc1oc(CN[CH]2[CH]3CO[CH](O3)[CH]([CH]2O)N4CCOCC4)cc1
ACDLabs 12.01OC2C(C3COC(C2N1CCOCC1)O3)NCc4oc(CO)cc4
OpenEye OEToolkits 2.0.6c1cc(oc1CNC2C3COC(O3)C(C2O)N4CCOCC4)CO
CACTVS 3.385OCc1oc(CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)N4CCOCC4)cc1
Name:(1S,2S,3S,4R,5R)-2-({[5-(hydroxymethyl)furan-2-yl]methyl}amino)-4-(morpholin-4-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
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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