JB2

GDP-perosamine

Created:	2012-03-23
Last modified:	2012-03-23

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4 entries where JB2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	64
Chiral Atom Count	9
Bond Count	67
Aromatic Bond Count	5

2D diagram of JB2

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Chemical Component Summary
Name	GDP-perosamine
Systematic Name (OpenEye OEToolkits)	[(2R,3S,4S,5S,6R)-5-azanyl-6-methyl-3,4-bis(oxidanyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
Formula	C₁₆ H₂₆ N₆ O₁₄ P₂
Molecular Weight	588.357
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C4NC(=Nc1c4ncn1C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(N)C(O)C3O)C)O)O)N
SMILES	CACTVS	3.370	C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N)[CH](O)[CH](O)[CH]1N
SMILES	OpenEye OEToolkits	1.7.6	CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O)O)O)N
Canonical SMILES	CACTVS	3.370	C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](O)[C@@H](O)[C@@H]1N
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O)O)O)N
InChI	InChI	1.03	InChI=1S/C16H26N6O14P2/c1-4-6(17)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)27/h3-6,8-11,14-15,23-26H,2,17H2,1H3,(H,28,29)(H,30,31)(H3,18,20,21,27)/t4-,5-,6-,8-,9+,10-,11+,14-,15-/m1/s1
InChIKey	InChI	1.03	PMFIPWCEUCAMAY-YVXBHLEUSA-N

Related Resource References

Resource Name	Reference
PubChem	135566713, 56928053
ChEBI	CHEBI:74045

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