AHZ

ADENOSINE DIPHOSPHATE 5-(BETA-ETHYL)-4-METHYL-THIAZOLE-2-CARBOXYLIC ACID

Created:	2003-12-09
Last modified:	2012-01-05

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3 entries where AHZ is found as a standalone ligand

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Chemical Details
Formal Charge	-3
Atom Count	57
Chiral Atom Count	4
Bond Count	60
Aromatic Bond Count	15

2D diagram of AHZ

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Chemical Component Summary
Name	ADENOSINE DIPHOSPHATE 5-(BETA-ETHYL)-4-METHYL-THIAZOLE-2-CARBOXYLIC ACID
Systematic Name (OpenEye OEToolkits)	5-[2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxyethyl]-4-methyl-1,3-thiazole-2-carboxylate
Formula	C₁₇ H₁₉ N₆ O₁₂ P₂ S
Molecular Weight	593.378
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C([O-])c1nc(c(s1)CCOP([O-])(=O)OP([O-])(=O)OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O)C
SMILES	CACTVS	3.385	Cc1nc(sc1CCO[P]([O-])(=O)O[P]([O-])(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C([O-])=O
SMILES	OpenEye OEToolkits	1.7.5	Cc1c(sc(n1)C(=O)[O-])CCOP(=O)([O-])OP(=O)([O-])OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical SMILES	CACTVS	3.385	Cc1nc(sc1CCO[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.7.5	Cc1c(sc(n1)C(=O)[O-])CCOP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
InChI	InChI	1.03	InChI=1S/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/p-3/t8-,11-,12-,16-/m1/s1
InChIKey	InChI	1.03	VGXBGQACJQRWLV-LKGUXBDMSA-K

Drug Info: DrugBank

DrugBank ID	DB04362
Name	Adenosine Diphosphate 5-(Beta-Ethyl)-4-Methyl-Thiazole-2-Carboxylic Acid
Groups	experimental
Synonyms	Adenosine Diphosphate 5-(Beta-Ethyl)-4-Methyl-Thiazole-2-Carboxylic Acid

Related Resource References

Resource Name	Reference
PubChem	5287651
ChEBI	CHEBI:139151

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.