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- ChemComp-VT6: 5'-O-[(R)-{[(R)-[(S)-chloro(fluoro)phosphonomethyl](hydroxy)phosp... -

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Basic information

EntryDatabase: PDB chemical components / ID: VT6
NameName: 5'-O-[(R)-{[(R)-[(S)-chloro(fluoro)phosphonomethyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]thymidine

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Chemical information

Composition
Formula: C11H17ClFN2O13P3 / Number of atoms: 48 / Formula weight: 532.631 / Formal charge: 0
Others

6ctn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VT6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CTN
History
Create componentMar 26, 2018
Initial releaseJun 20, 2018
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=C1C(C)=CN(C(N1)=O)C2OC(C(C2)O)COP(=O)(O)OP(O)(C(Cl)(P(O)(O)=O)F)=O
CACTVS 3.385CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)[C](F)(Cl)[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 2.0.6CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(C(F)(P(=O)(O)O)Cl)O)O

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SMILES CANONICAL

CACTVS 3.385CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@@](F)(Cl)[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 2.0.6CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)([C@](F)(P(=O)(O)O)Cl)O)O

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InChI

InChI 1.03InChI=1S/C11H17ClFN2O13P3/c1-5-3-15(10(18)14-9(5)17)8-2-6(16)7(27-8)4-26-31(24,25)28-30(22,23)11(12,13)29(19,20)21/h3,6-8,16H,2,4H2,1H3,(H,22,23)(H,24,25)(H,14,17,18)(H2,19,20,21)/t6-,7+,8+,11+/m0/s1

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InChIKey

InChI 1.03WBEGMIDCSWALNY-PRKAOEEVSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-[(R)-{[(R)-[(S)-chloro(fluoro)phosphonomethyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]thymidine
OpenEye OEToolkits 2.0.6[(~{S})-chloranyl-fluoranyl-[[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]methyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-6ctn:
Ternary complex crystal structure of DNA polymerase Beta with a dideoxy terminated primer with CFCL,beta-gamma dTTP analogue

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