3RK

(3S,4R,5R,6S)-azepane-3,4,5,6-tetrol

Created:	2011-04-18
Last modified:	2011-06-04

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1 entries where 3RK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	24
Chiral Atom Count	4
Bond Count	24
Aromatic Bond Count	0

2D diagram of 3RK

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Chemical Component Summary
Name	(3S,4R,5R,6S)-azepane-3,4,5,6-tetrol
Systematic Name (OpenEye OEToolkits)	(3S,4R,5R,6S)-azepane-3,4,5,6-tetrol
Formula	C₆ H₁₃ N O₄
Molecular Weight	163.172
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC1C(O)C(O)CNCC1O
SMILES	CACTVS	3.370	O[CH]1CNC[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.7.0	C1C(C(C(C(CN1)O)O)O)O
Canonical SMILES	CACTVS	3.370	O[C@H]1CNC[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	1.7.0	C1[C@@H]([C@H]([C@@H]([C@H](CN1)O)O)O)O
InChI	InChI	1.03	InChI=1S/C6H13NO4/c8-3-1-7-2-4(9)6(11)5(3)10/h3-11H,1-2H2/t3-,4-,5+,6+/m0/s1
InChIKey	InChI	1.03	MRFFNLOQLBWKPJ-UNTFVMJOSA-N

Related Resource References

Resource Name	Reference
PubChem	10080697
ChEMBL	CHEMBL13922

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