QBQ

7-deaza-GTP

Created:	2020-06-02
Last modified:	2021-03-13

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3 entries where QBQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	4
Bond Count	51
Aromatic Bond Count	5

2D diagram of QBQ

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Chemical Component Summary
Name	7-deaza-GTP
Synonyms	[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-4-oxidanylidene-3~{H}-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Systematic Name (OpenEye OEToolkits)	[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-4-oxidanylidene-3~{H}-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula	C₁₁ H₁₇ N₄ O₁₄ P₃
Molecular Weight	522.192
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	NC1=Nc2n(ccc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	2.0.7	c1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
Canonical SMILES	CACTVS	3.385	NC1=Nc2n(ccc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI	InChI	1.03	InChI=1S/C11H17N4O14P3/c12-11-13-8-4(9(18)14-11)1-2-15(8)10-7(17)6(16)5(27-10)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-2,5-7,10,16-17H,3H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,13,14,18)/t5-,6-,7-,10-/m1/s1
InChIKey	InChI	1.03	NOXMCJDDSWCSIE-DAGMQNCNSA-N

Related Resource References

Resource Name	Reference
PubChem	135430959, 9958375

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