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- ChemComp-6AT: 2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate) -

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Basic information

EntryDatabase: PDB chemical components / ID: 6AT
NameName: 2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate)
Synonyms: 2-methylthio-adenosine-5'-triphosphate

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Chemical information

Composition
Formula: C11H18N5O13P3S / Number of atoms: 51 / Formula weight: 553.273 / Formal charge: 0
Others

4py0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6AT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PY0
History
Create componentApr 1, 2014
Initial releaseApr 30, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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)(O)OCC3OC(n2cnc1c(nc(SC)nc12)N)C(O)C3O
CACTVS 3.385CSc1nc(N)c2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)c2n1
OpenEye OEToolkits 1.7.6CSc1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.385CSc1nc(N)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)c2n1
OpenEye OEToolkits 1.7.6CSc1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N

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InChI

InChI 1.03InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1

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InChIKey

InChI 1.03XNOBOKJVOTYSJV-KQYNXXCUSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate)
OpenEye OEToolkits 1.7.6[[(2R,3S,4R,5R)-5-(6-azanyl-2-methylsulfanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

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PDB entries

Showing all 3 items

PDB-4py0:
Crystal structure of P2Y12 receptor in complex with 2MeSATP

PDB-5svm:
Crystal structure of the ATP-gated human P2X3 ion channel bound to agonist 2-methylthio-ATP in the desensitized state

PDB-5svp:
Anomalous sulfur signal reveals the position of agonist 2-methylthio-ATP bound to the ATP-gated human P2X3 ion channel in the desensitized state

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