A3R

Adenosine Diphosphate (Hydroxymethyl)pyrrolidine monoalcohol

Created:	2018-03-23
Last modified:	2018-11-28

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4 entries where A3R is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	6
Bond Count	61
Aromatic Bond Count	10

2D diagram of A3R

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Chemical Component Summary
Name	Adenosine Diphosphate (Hydroxymethyl)pyrrolidine monoalcohol
Systematic Name (OpenEye OEToolkits)	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{S},4~{R})-4-oxidanylpyrrolidin-2-yl]methyl hydrogen phosphate
Formula	C₁₅ H₂₄ N₆ O₁₁ P₂
Molecular Weight	526.332
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4C[CH](O)CN4)[CH](O)[CH]3O
SMILES	OpenEye OEToolkits	2.0.6	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4CC(CN4)O)O)O)N
Canonical SMILES	CACTVS	3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@@H]4C[C@@H](O)CN4)[C@@H](O)[C@H]3O
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4C[C@H](CN4)O)O)O)N
InChI	InChI	1.03	InChI=1S/C15H24N6O11P2/c16-13-10-14(19-5-18-13)21(6-20-10)15-12(24)11(23)9(31-15)4-30-34(27,28)32-33(25,26)29-3-7-1-8(22)2-17-7/h5-9,11-12,15,17,22-24H,1-4H2,(H,25,26)(H,27,28)(H2,16,18,19)/t7-,8+,9+,11+,12+,15+/m0/s1
InChIKey	InChI	1.03	PHEYQOBMMIEFLO-IBCGMDAMSA-N

Related Resource References

Resource Name	Reference
PubChem	10951514

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.