2J4

(3aR,5R,6S,7R,7aR)-2-amino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

Created:	2008-06-13
Last modified:	2016-01-27

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1 entries where 2J4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	26
Chiral Atom Count	5
Bond Count	27
Aromatic Bond Count	0

2D diagram of 2J4

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Chemical Component Summary
Name	(3aR,5R,6S,7R,7aR)-2-amino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
Systematic Name (OpenEye OEToolkits)	(3aR,5R,6S,7R,7aR)-2-amino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[5,6-d][1,3]thiazole-6,7-diol
Formula	C₇ H₁₂ N₂ O₄ S
Molecular Weight	220.246
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N1=C(SC2OC(C(O)C(O)C12)CO)N
SMILES	CACTVS	3.341	NC1=N[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2S1
SMILES	OpenEye OEToolkits	1.5.0	C(C1C(C(C2C(O1)SC(=N2)N)O)O)O
Canonical SMILES	CACTVS	3.341	NC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
Canonical SMILES	OpenEye OEToolkits	1.5.0	C([C@@H]1[C@H]([C@@H]([C@@H]2[C@H](O1)SC(=N2)N)O)O)O
InChI	InChI	1.03	InChI=1S/C7H12N2O4S/c8-7-9-3-5(12)4(11)2(1-10)13-6(3)14-7/h2-6,10-12H,1H2,(H2,8,9)/t2-,3-,4-,5-,6-/m1/s1
InChIKey	InChI	1.03	PUFNZEXJKQHIQN-QZABAPFNSA-N

Related Resource References

Resource Name	Reference
PubChem	67204778

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