EQ1

2-amino-1-[(R)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-3-[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium

Created:	2018-01-25
Last modified:	2024-04-25

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4 entries where EQ1 is found as a standalone ligand2 entries where EQ1 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	1
Atom Count	82
Chiral Atom Count	8
Bond Count	88
Aromatic Bond Count	15

2D diagram of EQ1

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Chemical Component Summary
Name	2-amino-1-[(R)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-3-[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium
Systematic Name (OpenEye OEToolkits)	[2-azanyl-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]imidazol-1-ium-1-yl]-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]phosphinic acid
Formula	C₂₃ H₃₀ N₁₃ O₁₄ P₂
Molecular Weight	774.511
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC1=Nc2c(ncn2C2OC(COP(=O)(O)[n+]3ccn(c3N)P(=O)(O)OCC3OC(n4cnc5c4N=C(N)NC5=O)C(O)C3O)C(O)C2O)C(=O)N1
SMILES	CACTVS	3.385	NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)n4cc[n+](c4N)[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7C(=O)NC(=Nc67)N)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	2.0.7	c1c[n+](c(n1P(=O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O)N)P(=O)(O)OCC5C(C(C(O5)n6cnc7c6N=C(NC7=O)N)O)O
Canonical SMILES	CACTVS	3.385	NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)n4cc[n+](c4N)[P](O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7C(=O)NC(=Nc67)N)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1c[n+](c(n1P(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O)N)P(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6N=C(NC7=O)N)O)O
InChI	InChI	1.06	InChI=1S/C23H29N13O14P2/c24-21-29-15-9(17(41)31-21)27-5-33(15)19-13(39)11(37)7(49-19)3-47-51(43,44)35-1-2-36(23(35)26)52(45,46)48-4-8-12(38)14(40)20(50-8)34-6-28-10-16(34)30-22(25)32-18(10)42/h1-2,5-8,11-14,19-20,26,37-40H,3-4H2,(H8,24,25,29,30,31,32,41,42,43,44,45,46)/p+1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKey	InChI	1.06	NQKWYRRUFGLPHK-XPWFQUROSA-O

Related Resource References

Resource Name	Reference
PubChem	135567407, 134129107

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