APX

2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHORIBOSE

Created:	1999-09-29
Last modified:	2011-06-04

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1 entries where APX is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	69
Chiral Atom Count	11
Bond Count	72
Aromatic Bond Count	5

2D diagram of APX

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Chemical Component Summary
Name	2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHORIBOSE
Systematic Name (OpenEye OEToolkits)	[[(2R,3R,4R,5R)-5-(6-amino-2,6-dihydro-1H-purin-3-ium-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
Formula	C₁₅ H₂₉ N₅ O₁₇ P₃
Molecular Weight	644.335
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(O)OC3C(O)C(OC3n1c2c(nc1)C(N)NC[NH2+]2)COP(=O)(O)OP(=O)(O)OCC4OC(O)C(O)C4O
SMILES	CACTVS	3.341	N[CH]1NC[NH2+]c2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O[P](O)(O)=O
SMILES	OpenEye OEToolkits	1.5.0	c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)OP(=O)(O)O)[NH2+]CNC2N
Canonical SMILES	CACTVS	3.341	N[C@@H]1NC[NH2+]c2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O[P](O)(O)=O
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)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)OP(=O)(O)O)[NH2+]CNC2N
InChI	InChI	1.03	InChI=1S/C15H28N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(36-38(25,26)27)9(22)6(34-14)2-33-40(30,31)37-39(28,29)32-1-5-8(21)10(23)15(24)35-5/h4-6,8-12,14-15,17-18,21-24H,1-3,16H2,(H,28,29)(H,30,31)(H2,25,26,27)/p+1/t5-,6-,8-,9-,10-,11-,12-,14-,15-/m1/s1
InChIKey	InChI	1.03	QHNQLFGTVLWISK-MQSGHBOVSA-O

Drug Info: DrugBank

DrugBank ID	DB04497
Name	2'-Monophosphoadenosine-5'-Diphosphoribose
Groups	experimental
Synonyms	2'-Monophosphoadenosine-5'-Diphosphoribose

Related Resource References

Resource Name	Reference
PubChem	49866640, 131704284

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.