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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1 entries where LF7 is found as a standalone ligand2 entries where LF7 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	3
Bond Count	52
Aromatic Bond Count	0

2D diagram of LF7

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Chemical Component Summary
Name	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
Synonyms	Vildagliptin, bound form
Systematic Name (OpenEye OEToolkits)	1-[(2S)-2-(iminomethyl)pyrrolidin-1-yl]-2-[[(5R,7S)-3-oxidanyl-1-adamantyl]amino]ethanone
Formula	C₁₇ H₂₇ N₃ O₂
Molecular Weight	305.415
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1C(CCC1)\C=N)CNC24CC3CC(C2)CC(C3)(O)C4
SMILES	CACTVS	3.385	OC12C[CH]3C[CH](C1)CC(C3)(C2)NCC(=O)N4CCC[CH]4C=N
SMILES	OpenEye OEToolkits	1.7.6	C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C=N
Canonical SMILES	CACTVS	3.385	OC12C[C@H]3C[C@@H](C1)CC(C3)(C2)NCC(=O)N4CCC[C@H]4C=N
Canonical SMILES	OpenEye OEToolkits	1.7.6	[H]/N=C/[C@@H]1CCCN1C(=O)CNC23C[C@H]4C[C@@H](C2)CC(C4)(C3)O
InChI	InChI	1.03	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
InChIKey	InChI	1.03	LUWVSODOPBYGON-FEZPVXCISA-N

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