3QR

[1-(1,1-dioxido-3-oxo-2,3-dihydro-1,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]methyl alpha-L-idopyranoside

Created:	2014-10-09
Last modified:	2015-02-04

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2 entries where 3QR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	5
Bond Count	51
Aromatic Bond Count	11

2D diagram of 3QR

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Chemical Component Summary
Name	[1-(1,1-dioxido-3-oxo-2,3-dihydro-1,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]methyl alpha-L-idopyranoside
Systematic Name (OpenEye OEToolkits)	6-[4-[[(2R,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-1,2,3-triazol-1-yl]-1,1-bis(oxidanylidene)-1,2-benzothiazol-3-one
Formula	C₁₆ H₁₈ N₄ O₉ S
Molecular Weight	442.401
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2c1ccc(cc1S(=O)(=O)N2)n3nnc(c3)COC4OC(CO)C(O)C(O)C4O
SMILES	CACTVS	3.385	OC[CH]1O[CH](OCc2cn(nn2)c3ccc4C(=O)N[S](=O)(=O)c4c3)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1n3cc(nn3)COC4C(C(C(C(O4)CO)O)O)O)S(=O)(=O)NC2=O
Canonical SMILES	CACTVS	3.385	OC[C@@H]1O[C@@H](OCc2cn(nn2)c3ccc4C(=O)N[S](=O)(=O)c4c3)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1n3cc(nn3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)O)S(=O)(=O)NC2=O
InChI	InChI	1.03	InChI=1S/C16H18N4O9S/c21-5-10-12(22)13(23)14(24)16(29-10)28-6-7-4-20(19-17-7)8-1-2-9-11(3-8)30(26,27)18-15(9)25/h1-4,10,12-14,16,21-24H,5-6H2,(H,18,25)/t10-,12+,13-,14+,16+/m0/s1
InChIKey	InChI	1.03	CUFOYUJLNJPOJR-HSMHQDCBSA-N

Related Resource References

Resource Name	Reference
PubChem	137348166

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