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Summary Geometry Related PDB entries

V9M

Summary

Name:	(3R)-N-[(1S)-1-carboxy-2-methylpropyl]-N,3,5,5-tetramethylhexan-1-aminium
Formula:	C15 H32 N O2
Formal charge:	1
Formula weight:	258.42 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-N-[(1S)-1-carboxy-2-methylpropyl]-N,3,5,5-tetramethylhexan-1-aminium
OpenEye OEToolkits	2.0.7	methyl-[(2~{S})-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]-[(3~{R})-3,5,5-trimethylhexyl]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(C(C(C)C)[NH+](CCC(CC(C)(C)C)C)C)(O)=O
InChI	InChI	1.03	InChI=1S/C15H31NO2/c1-11(2)13(14(17)18)16(7)9-8-12(3)10-15(4,5)6/h11-13H,8-10H2,1-7H3,(H,17,18)/p+1/t12-,13-/m0/s1
InChIKey	InChI	1.03	OJDKVOGMPHTYGS-STQMWFEESA-O
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@H]([NH+](C)CC[C@H](C)CC(C)(C)C)C(O)=O
SMILES	CACTVS	3.385	CC(C)[CH]([NH+](C)CC[CH](C)CC(C)(C)C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](CC[NH+](C)[C@@H](C(C)C)C(=O)O)CC(C)(C)C
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C(C(=O)O)[NH+](C)CCC(C)CC(C)(C)C

227344

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