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- ChemComp-GFF: 2'-DEOXY-5'-O-[({[DIFLUORO(PHOSPHONO)METHYL](HYDROXY)PHOSPHORYL}O... -

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Basic information

EntryDatabase: PDB chemical components / ID: GFF
NameName: 2'-deoxy-5'-O-[({[difluoro(phosphono)methyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]guanosine
CommentdGTP analogue*YM

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Chemical information

Composition
Formula: C11H16F2N5O12P3 / Number of atoms: 49 / Formula weight: 541.189 / Formal charge: 0
Others

2iso

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GFF / Model coordinates PDB-ID: 2ISO
History
Create componentOct 25, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 10.04FC(F)(P(=O)(O)O)P(=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(F)(F)[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(C(F)(F)P(=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(F)(F)[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)(C(F)(F)P(=O)(O)O)O)O)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C11H16F2N5O12P3/c12-11(13,31(21,22)23)32(24,25)30-33(26,27)28-2-5-4(19)1-6(29-5)18-3-15-7-8(18)16-10(14)17-9(7)20/h3-6,19H,1-2H2,(H,24,25)(H,26,27)(H2,21,22,23)(H3,14,16,17,20)/t4-,5+,6+/m0/s1

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InChIKey

InChI 1.03BLHFKUNEUAHYSE-KVQBGUIXSA-N

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SYSTEMATIC NAME

ACDLabs 10.042'-deoxy-5'-O-[(R)-{[(S)-[difluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)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]-difluoro-methyl]phosphonic acid

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PDB entries

Showing all 3 items

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

PDB-6nkt:
Ternary complex crystal structure of K289M variant of DNA polymerase Beta with beta-gamma difluoro analogue of dGTP

PDB-6nl0:
Ternary complex crystal structure of K289M variant of DNA polymerase Beta with "hot-spot sequence" with beta-gamma CF2 analogue of dGTP

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