LF7

2-{[(1r,3s,5R,7S)-3-hydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]amino}-1-{(2S)-2-[(E)-iminomethyl]pyrrolidin-1-yl}ethan-1-o ne

Created:2012-12-11
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count3
Bond Count52
Aromatic Bond Count0
2D diagram of LF7

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Chemical Component Summary

Name2-{[(1r,3s,5R,7S)-3-hydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]amino}-1-{(2S)-2-[(E)-iminomethyl]pyrrolidin-1-yl}ethan-1-o ne
SynonymsVildagliptin, bound form
Systematic Name (OpenEye OEToolkits)1-[(2S)-2-(iminomethyl)pyrrolidin-1-yl]-2-[[(5R,7S)-3-oxidanyl-1-adamantyl]amino]ethanone
FormulaC17 H27 N3 O2
Molecular Weight305.415
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N1C(CCC1)\C=N)CNC24CC3CC(C2)CC(C3)(O)C4
SMILESCACTVS3.385OC12C[CH]3C[CH](C1)CC(C3)(C2)NCC(=O)N4CCC[CH]4C=N
SMILESOpenEye OEToolkits1.7.6C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C=N
Canonical SMILESCACTVS3.385 OC12C[C@H]3C[C@@H](C1)CC(C3)(C2)NCC(=O)N4CCC[C@H]4C=N
Canonical SMILESOpenEye OEToolkits1.7.6 [H]/N=C/[C@@H]1CCCN1C(=O)CNC23C[C@H]4C[C@@H](C2)CC(C4)(C3)O
InChIInChI1.03 InChI=1S/C17H27N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h9,12-14,18-19,22H,1-8,10-11H2/b18-9+/t12-,13+,14-,16+,17-/m0/s1
InChIKeyInChI1.03 LUWVSODOPBYGON-FEZPVXCISA-N