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- ChemComp-5GS: 2'-C-methyluridine 5'-(trihydrogen diphosphate) -

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Basic information

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

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Chemical information

Composition
Formula: C10H16N2O12P2 / Number of atoms: 42 / Formula weight: 418.188 / Formal charge: 0
Others

4wtf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5GS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WTF
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(O)(C2O)C
CACTVS 3.385C[C]1(O)[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)O

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SMILES CANONICAL

CACTVS 3.385C[C@@]1(O)[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)O

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InChI

InChI 1.03InChI=1S/C10H16N2O12P2/c1-10(16)7(14)5(4-22-26(20,21)24-25(17,18)19)23-8(10)12-3-2-6(13)11-9(12)15/h2-3,5,7-8,14,16H,4H2,1H3,(H,20,21)(H,11,13,15)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1

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InChIKey

InChI 1.03LFWWNDZBFDONAW-VPCXQMTMSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-4wtf:
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 GS-639475, MN2+ AND SYMMETRICAL PRIMER TEMPLATE 5'-CAAAAUUU

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