QV4

4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-{[alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose

Created:	2007-09-04
Last modified:	2020-07-23

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1 entries where QV4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	108
Chiral Atom Count	24
Bond Count	112
Aromatic Bond Count	0

2D diagram of QV4

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Chemical Component Summary
Name	4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-{[alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl]oxy}-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose
Systematic Name (OpenEye OEToolkits)	(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-[[(1R,4S,5S,6R)-5,6-dihydroxy-2-(hydroxymethyl)-4-[[(2R,3S,4S,5R,6S)-4,5,6-trihydroxy-2-methyl-oxan-3-yl]amino]-1-cyclohex-2-enyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Formula	C₃₁ H₅₃ N O₂₃
Molecular Weight	807.745
Type	SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O(C3C(OC(OC2C(=CC(NC1C(OC(O)C(O)C1O)C)C(O)C2O)CO)C(O)C3O)CO)C5OC(C(OC4OC(CO)C(O)C(O)C4O)C(O)C5O)CO
SMILES	CACTVS	3.341	C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1N[CH]2C=C(CO)[CH](O[CH]3O[CH](CO)[CH](O[CH]4O[CH](CO)[CH](O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH](O)[CH]4O)[CH](O)[CH]3O)[CH](O)[CH]2O
SMILES	OpenEye OEToolkits	1.5.0	CC1C(C(C(C(O1)O)O)O)NC2C=C(C(C(C2O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)CO
Canonical SMILES	CACTVS	3.341	C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]2C=C(CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)CO
InChI	InChI	1.03	InChI=1S/C31H53NO23/c1-7-13(16(39)21(44)28(48)49-7)32-9-2-8(3-33)25(18(41)14(9)37)53-30-23(46)19(42)27(11(5-35)51-30)55-31-24(47)20(43)26(12(6-36)52-31)54-29-22(45)17(40)15(38)10(4-34)50-29/h2,7,9-48H,3-6H2,1H3/t7-,9+,10-,11-,12-,13-,14+,15-,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-/m1/s1
InChIKey	InChI	1.03	SPMGVWYYOZMEBD-NPPSNIQKSA-N

Related Resource References

Resource Name	Reference
PubChem	24755467

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