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Summary Geometry Related PDB entries

LF7

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
Formula:	C17 H27 N3 O2
Formal charge:	0
Formula weight:	305.415 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	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-one
OpenEye OEToolkits	1.7.6	1-[(2S)-2-(iminomethyl)pyrrolidin-1-yl]-2-[[(5R,7S)-3-oxidanyl-1-adamantyl]amino]ethanone

Chemical Descriptors

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

222415

PDB entries from 2024-07-10

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