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- ChemComp-TAT: ADENOSINE-5'-RP-ALPHA-THIO-TRIPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: TAT
NameName: adenosine-5'-rp-alpha-thio-triphosphate

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Chemical information

Composition
Formula: C10H16N5O12P3S / Number of atoms: 47 / Formula weight: 523.247 / Formal charge: 0
Others

1cjk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TAT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1CJK
History
Create componentNov 6, 2004
Modify descriptorJun 4, 2011
Other modificationSep 6, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
Other modificationJan 25, 2012
External linksUniChem / ChemSpider / DrugBank / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(S)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](S)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(OP(=O)(O)OP(=O)(O)O)S)O)O)N

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SMILES CANONICAL

CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](S)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(OP(=O)(O)OP(=O)(O)O)S)O)O)N

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InChI

InChI 1.03InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-30(23,31)27-29(21,22)26-28(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,31)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-,30-/m1/s1

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InChIKey

InChI 1.03ROYJKVPBJVNHCQ-AJBXOXQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-[(R)-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}(sulfanyl)phosphoryl]adenosine
OpenEye OEToolkits 1.7.6[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl] phosphono hydrogen phosphate

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PDB entries

Showing all 6 items

PDB-1cjk:
COMPLEX OF GS-ALPHA WITH THE CATALYTIC DOMAINS OF MAMMALIAN ADENYLYL CYCLASE: COMPLEX WITH ADENOSINE 5'-(ALPHA THIO)-TRIPHOSPHATE (RP), MG, AND MN

PDB-1wc1:
Soluble adenylyl cyclase CyaC from S. platensis in complex with Rp- ATPalphaS

PDB-1wc6:
Soluble adenylyl cyclase CyaC from S. platensis in complex with Rp- ATPalphaS in presence of bicarbonate

PDB-3maa:
Complex of GS-Alpha with the Catalytic Domains of Mammalian Adenylyl Cyclase: Complex with Adenosine 5-O-(l-Thiophosphate) and Low Ca Concentration

PDB-5y0p:
Crystal structure of Bacillus subtilis TmcAL bound with alpha-thio ATP

PDB-5y0t:
Crystal structure of Thermotoga maritima TmcAL bound with alpha-thio ATP(Form II)

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