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Summary Geometry Related PDB entries

M9P

Summary

Name:	amino{[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]amino}methaniminium
Formula:	C7 H16 F3 N4 O
Formal charge:	1
Formula weight:	229.223 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	amino{[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]amino}methaniminium
OpenEye OEToolkits	1.7.6	[azanyl-[[(4S,5S)-4-azanyl-6,6,6-tris(fluoranyl)-5-oxidanyl-hexyl]amino]methylidene]azanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)C(O)C(N)CCCNC(=[NH2+])\N
InChI	InChI	1.03	InChI=1S/C7H15F3N4O/c8-7(9,10)5(15)4(11)2-1-3-14-6(12)13/h4-5,15H,1-3,11H2,(H4,12,13,14)/p+1/t4-,5-/m0/s1
InChIKey	InChI	1.03	GFIZJALAYGNURK-WHFBIAKZSA-O
SMILES_CANONICAL	CACTVS	3.370	N[C@@H](CCCNC(N)=[NH2+])[C@H](O)C(F)(F)F
SMILES	CACTVS	3.370	N[CH](CCCNC(N)=[NH2+])[CH](O)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C(C[C@@H]([C@@H](C(F)(F)F)O)N)CNC(=[NH2+])N
SMILES	OpenEye OEToolkits	1.7.6	C(CC(C(C(F)(F)F)O)N)CNC(=[NH2+])N

227344

PDB entries from 2024-11-13

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