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BioLiP

PDB CCD ID: Y7K
Number of entries in BioLiP: 2
Chemical formula: C22 H41 N3 O8
InChI: InChI=1S/C22H41N3O8/c1-12-10-21(28,11-25-7-4-13-5-8-30-9-6-13)22(29)20(31-12)32-19-17(27)14(23-2)16(26)15(24-3)18(19)33-22/h12-20,23-29H,4-11H2,1-3H3/t12-,14-,15+,16+,17+,18-,19-,20+,21-,22-/m1/s1
InChIKey: LKCDGONKFJKONL-WUYRLSBSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1C[C@]([C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O)(CNCCC4CCOCC4)O
CACTVS 3.385CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)C[C@@]3(O)CNCCC4CCOCC4)O[C@@H]2[C@H]1O
CACTVS 3.385CN[CH]1[CH](O)[CH](NC)[CH]2O[C]3(O)[CH](O[CH](C)C[C]3(O)CNCCC4CCOCC4)O[CH]2[CH]1O
ACDLabs 12.01CC1OC2OC3C(OC2(O)C(O)(CNCCC2CCOCC2)C1)C(NC)C(O)C(NC)C3O
OpenEye OEToolkits 2.0.7CC1CC(C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O)(CNCCC4CCOCC4)O
Name:(2R,4R,4aS,5aR,6S,7S,8R,9S,9aR,10aS)-2-methyl-6,8-bis(methylamino)-4-({[2-(oxan-4-yl)ethyl]amino}methyl)octahydro-2H-pyrano[2,3-b][1,4]benzodioxine-4,4a,7,9(10aH)-tetrol
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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