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- ChemComp-GFM: 2'-deoxy-5'-O-[(S)-{[(S)-[(1R)-1-fluoro-1-phosphonoethyl](hydroxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: GFM
NameName: 2'-deoxy-5'-O-[(S)-{[(S)-[(1R)-1-fluoro-1-phosphonoethyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine

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Chemical information

Composition
Formula: C12H19FN5O12P3 / Number of atoms: 52 / Formula weight: 537.225 / Formal charge: 0
Others

3jps

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GFM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3JPS
History
Create componentSep 14, 2009
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 11.02O=P(O)(O)C(F)(C)P(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
CACTVS 3.352C[C](F)([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH](C[CH]1O)n2cnc3C(=O)NC(=Nc23)N
OpenEye OEToolkits 1.7.0CC(F)(P(=O)(O)O)P(=O)(O)OP(=O)(O)OCC1C(CC(O1)n2cnc3c2N=C(NC3=O)N)O

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SMILES CANONICAL

CACTVS 3.352C[C@@](F)([P](O)(O)=O)[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n2cnc3C(=O)NC(=Nc23)N
OpenEye OEToolkits 1.7.0C[C@](F)([P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)n2cnc3c2N=C(NC3=O)N)O)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C12H19FN5O12P3/c1-12(13,31(21,22)23)32(24,25)30-33(26,27)28-3-6-5(19)2-7(29-6)18-4-15-8-9(18)16-11(14)17-10(8)20/h4-7,19H,2-3H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)(H3,14,16,17,20)/t5-,6+,7+,12+/m0/s1

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InChIKey

InChI 1.03MKPYQNARCBWQRN-WGVJZOHMSA-N

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SYSTEMATIC NAME

ACDLabs 11.022'-deoxy-5'-O-[(S)-{[(S)-[(1R)-1-fluoro-1-phosphonoethyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
OpenEye OEToolkits 1.6.1[(1R)-1-[[[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]-1-fluoro-ethyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-3jps:
Ternary complex of DNA polymerase beta with a dideoxy terminated primer and 2'-deoxyguanosine 5'-beta, gamma-fluoro methyl methylene triphosphate

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