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- ChemComp-GGH: 2'-DEOXY-5'-O-(HYDROXY{[HYDROXY(PHOSPHONOMETHYL)PHOSPHORYL]OXY}PH... -

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Basic information

EntryDatabase: PDB chemical components / ID: GGH
NameName: 2'-deoxy-5'-O-(hydroxy{[hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl)guanosine

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Chemical information

Composition
Formula: C11H18N5O12P3 / Number of atoms: 49 / Formula weight: 505.208 / Formal charge: 0
Others

2isp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GGH / Model coordinates PDB-ID: 2ISP
History
Create componentOct 26, 2006
Modify descriptorJun 4, 2011
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 10.04O=P(O)(O)CP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(CP(=O)(O)O)O)O)N=C(NC2=O)N

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SMILES CANONICAL

CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)C[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(CP(=O)(O)O)O)O)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C11H18N5O12P3/c12-11-14-9-8(10(18)15-11)13-3-16(9)7-1-5(17)6(27-7)2-26-31(24,25)28-30(22,23)4-29(19,20)21/h3,5-7,17H,1-2,4H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,14,15,18)/t5-,6+,7+/m0/s1

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InChIKey

InChI 1.03QEUKZZGYDFTBEI-RRKCRQDMSA-N

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SYSTEMATIC NAME

ACDLabs 10.042'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonomethyl)phosphoryl]oxy}phosphoryl]guanosine
OpenEye OEToolkits 1.5.0[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]methylphosphonic acid

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PDB entries

Showing all 3 items

PDB-2isp:
Ternary complex of DNA Polymerase beta with a dideoxy terminated primer and 2'-deoxyguanosine 5'-beta, gamma-methylene triphosphate

PDB-6nkw:
Ternary complex crystal structure of DNA polymerase Beta with "hot-spot sequence" with beta-gamma-methylene dGTP

PDB-6nkz:
Ternary complex crystal structure of K289M variant of DNA polymerase Beta with "hot-spot sequence" with beta-gamma methylene dGTP

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