GKD

GUANOSINE 5'-DIPHOSPHATE-4-KETO-BETA-L-GULOSE

Created:	2005-10-25
Last modified:	2011-06-04

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1 entries where GKD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	10
Bond Count	65
Aromatic Bond Count	10

2D diagram of GKD

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Chemical Component Summary
Name	GUANOSINE 5'-DIPHOSPHATE-4-KETO-BETA-L-GULOSE
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-oxo-oxan-2-yl]oxy-hydroxy-phosphoryl] hydrogen phosphate
Formula	C₁₆ H₂₃ N₅ O₁₆ P₂
Molecular Weight	603.325
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C1C(O)C(O)C(OC1CO)OP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c3N=C(N)NC2=O)C(O)C4O
SMILES	CACTVS	3.341	NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[CH]4O[CH](CO)C(=O)[CH](O)[CH]4O)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	1.5.0	c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(=O)C(O4)CO)O)O)O)O)N=C(NC2=O)N
Canonical SMILES	CACTVS	3.341	NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[C@H]4O[C@@H](CO)C(=O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)O[C@@H]4[C@H]([C@H](C(=O)[C@@H](O4)CO)O)O)O)O)N=C(NC2=O)N
InChI	InChI	1.03	InChI=1S/C16H23N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,8-11,14-15,22,24-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5+,8+,9-,10+,11-,14+,15+/m0/s1
InChIKey	InChI	1.03	QZZKIVADHWVJFF-UFFCYROPSA-N

Related Resource References

Resource Name	Reference
PubChem	135476767, 5327126

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