SAE

SELENAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE

Created:	1999-07-08
Last modified:	2011-06-04

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1 entries where SAE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	68
Chiral Atom Count	10
Bond Count	72
Aromatic Bond Count	15

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Chemical Component Summary
Name	SELENAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE
Systematic Name (OpenEye OEToolkits)	[[(2R,3S,4R,5R)-5-(4-aminocarbonyl-1,3-selenazol-2-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate
Formula	C₁₉ H₂₅ N₇ O₁₄ P₂ Se
Molecular Weight	716.348
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O)(O)OCC5OC(c4nc(c[se]4)C(=O)N)C(O)C5O
SMILES	CACTVS	3.341	NC(=O)c1c[se]c(n1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
SMILES	OpenEye OEToolkits	1.5.0	c1c(nc([se]1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
Canonical SMILES	CACTVS	3.341	NC(=O)c1c[se]c(n1)[C@@H]2O[C@H](CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1c(nc([se]1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
InChI	InChI	1.03	InChI=1S/C19H25N7O14P2Se/c20-15-9-17(23-4-22-15)26(5-24-9)19-13(30)11(28)8(39-19)2-37-42(34,35)40-41(32,33)36-1-7-10(27)12(29)14(38-7)18-25-6(3-43-18)16(21)31/h3-5,7-8,10-14,19,27-30H,1-2H2,(H2,21,31)(H,32,33)(H,34,35)(H2,20,22,23)/t7-,8-,10-,11-,12-,13-,14-,19-/m1/s1
InChIKey	InChI	1.03	SKNBJMQZTZPCPF-QZTLEVGFSA-N

Drug Info: DrugBank

DrugBank ID	DB03070
Name	Selenazole-4-carboxyamide-adenine dinucleotide
Groups	experimental
Synonyms	Selenazole-4-carboxyamide-adenine dinucleotide
Categories	Selenium Compounds

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Inosine-5'-monophosphate dehydrogenase 2	MADYLISGGTSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVD...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682