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- ChemComp-6GS: 2'-deoxy-2'-fluoro-2'-methyluridine 5'-(trihydrogen diphosphate) -

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Basic information

EntryDatabase: PDB chemical components / ID: 6GS
NameName: 2'-deoxy-2'-fluoro-2'-methyluridine 5'-(trihydrogen diphosphate)

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Chemical information

Composition
Formula: C10H15FN2O11P2 / Number of atoms: 41 / Formula weight: 420.179 / Formal charge: 0
Others

4wtg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6GS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WTG
History
Create componentOct 30, 2014
Initial releaseFeb 11, 2015
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)OCC2OC(N1C(=O)NC(=O)C=C1)C(F)(C2O)C
CACTVS 3.385C[C]1(F)[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O[CH]1N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.9.2CC1(C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)O)O)F

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SMILES CANONICAL

CACTVS 3.385C[C@@]1(F)[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.9.2C[C@]1([C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)O)O)F

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InChI

InChI 1.03InChI=1S/C10H15FN2O11P2/c1-10(11)7(15)5(4-22-26(20,21)24-25(17,18)19)23-8(10)13-3-2-6(14)12-9(13)16/h2-3,5,7-8,15H,4H2,1H3,(H,20,21)(H,12,14,16)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1

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InChIKey

InChI 1.03VPPLCOBQDZAMRD-VPCXQMTMSA-N

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SYSTEMATIC NAME

ACDLabs 12.012'-deoxy-2'-fluoro-2'-methyluridine 5'-(trihydrogen diphosphate)
OpenEye OEToolkits 1.9.2[(2R,3R,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate

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PDB entries

Showing all 4 items

PDB-4wtg:
CRYSTAL STRUCTURE OF HCV NS5B GENOTYPE 2A JFH-1 ISOLATE WITH S15G E86Q E87Q C223H V321I MUTATIONS AND DELTA8 BETA HAIRPIN LOOP DELETION IN COMPLEX WITH SOFOSBUVIR DIPHOSPHATE GS-607596, MN2+ AND SYMMETRICAL PRIMER TEMPLATE 5'-CAAAAUUU

PDB-8gwg:
SARS-CoV-2 E-RTC complex with SMP-nsp9 and GMPPNP

PDB-8gwi:
SARS-CoV-2 E-RTC complex with SMP-nsp9 and GTP

PDB-8gwm:
SARS-CoV-2 E-RTC bound with MMP-nsp9 and GMPPNP

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