5VR

[[(3~{R},6~{S})-6-(acetamidocarbamoyl)-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate

Created:	2015-12-11
Last modified:	2024-09-27

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2 entries where 5VR is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	2
Bond Count	37
Aromatic Bond Count	0

2D diagram of 5VR

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Chemical Component Summary
Name	[[(3~{R},6~{S})-6-(acetamidocarbamoyl)-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
Systematic Name (OpenEye OEToolkits)	[[(3~{R},6~{S})-6-(acetamidocarbamoyl)-1-methanoyl-piperidin-3-yl]amino] hydrogen sulfate
Formula	C₉ H₁₆ N₄ O₇ S
Molecular Weight	324.311
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(=O)NNC(=O)[CH]1CC[CH](CN1C=O)NO[S](O)(=O)=O
SMILES	OpenEye OEToolkits	2.0.4	CC(=O)NNC(=O)C1CCC(CN1C=O)NOS(=O)(=O)O
Canonical SMILES	CACTVS	3.385	CC(=O)NNC(=O)[C@@H]1CC[C@H](CN1C=O)NO[S](O)(=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.4	CC(=O)NNC(=O)[C@@H]1CC[C@H](CN1C=O)NOS(=O)(=O)O
InChI	InChI	1.03	InChI=1S/C9H16N4O7S/c1-6(15)10-11-9(16)8-3-2-7(4-13(8)5-14)12-20-21(17,18)19/h5,7-8,12H,2-4H2,1H3,(H,10,15)(H,11,16)(H,17,18,19)/t7-,8+/m1/s1
InChIKey	InChI	1.03	XVXACCGCTLPGSZ-SFYZADRCSA-N

Related Resource References

Resource Name	Reference
PubChem	137348405

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