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- ChemComp-T8T: 2'-deoxyguanosine-5'-O-(1-thiotriphosphate) -

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Basic information

EntryDatabase: PDB chemical components / ID: T8T
NameName: 2'-deoxyguanosine-5'-O-(1-thiotriphosphate)

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Chemical information

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

4bzc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T8T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4bzc
History
Create componentJul 25, 2013
Initial releaseOct 23, 2013
External linksUniChem / ChemSpider / 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(n1cnc2c1NC(=NC2=O)N)CC3O
CACTVS 3.385NC1=NC(=O)c2ncn([CH]3C[CH](O)[CH](CO[P](S)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)c2N1
OpenEye OEToolkits 1.7.6c1nc2c(n1C3CC(C(O3)COP(=O)(OP(=O)(O)OP(=O)(O)O)S)O)NC(=NC2=O)N

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P@](S)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)c2N1
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(OP(=O)(O)OP(=O)(O)O)S)O)NC(=NC2=O)N

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InChI

InChI 1.03InChI=1S/C10H16N5O12P3S/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(25-6)2-24-30(23,31)27-29(21,22)26-28(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,31)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+,30+/m0/s1

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InChIKey

InChI 1.03IOCRYHATDKHWPM-KUFCIHQDSA-N

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SYSTEMATIC NAME

ACDLabs 12.012'-deoxy-5'-O-[(R)-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}(sulfanyl)phosphoryl]guanosine
OpenEye OEToolkits 1.7.6[[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-sulfanyl-phosphoryl] phosphono hydrogen phosphate

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PDB entries

Showing all 4 items

PDB-4bzc:
Crystal structure of the tetrameric dGTP-bound wild type SAMHD1 catalytic core

PDB-6oiw:
Structure of Escherichia coli dGTPase bound to dGTP-1-thiol

PDB-7a5y:
Crystal structure of tetrameric human H215A-SAMHD1 (residues 109-626) with Rp-dGTP-alphaS (T8T) and Mg

PDB-7ujn:
Structure of Human SAMHD1 with Non-Hydrolysable dGTP Analog

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