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- ChemComp-FDJ: 5'-O-[(R)-{[(R)-[(R)-chloro(phosphono)methyl](hydroxy)phosphoryl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: FDJ
NameName: 5'-O-[(R)-{[(R)-[(R)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]thymidine

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Chemical information

Composition
Formula: C11H18ClN2O13P3 / Number of atoms: 48 / Formula weight: 514.641 / Formal charge: 0
Others

6ctm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FDJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CTM
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 12.01C1(NC(=O)C(C)=CN1C2OC(C(C2)O)COP(=O)(O)OP(O)(C(P(O)(O)=O)Cl)=O)=O
CACTVS 3.385CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)[CH](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(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@H](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@@H](P(=O)(O)O)Cl)O)O

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InChI

InChI 1.03InChI=1S/C11H18ClN2O13P3/c1-5-3-14(11(17)13-9(5)16)8-2-6(15)7(26-8)4-25-30(23,24)27-29(21,22)10(12)28(18,19)20/h3,6-8,10,15H,2,4H2,1H3,(H,21,22)(H,23,24)(H,13,16,17)(H2,18,19,20)/t6-,7+,8+,10+/m0/s1

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InChIKey

InChI 1.03AEQPCMIHLIQHEG-OKJYPTKPSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-[(R)-{[(R)-[(R)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]thymidine
OpenEye OEToolkits 2.0.6[(~{R})-chloranyl-[[[(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 2 items

PDB-6ctl:
Ternary complex crystal structure of DNA polymerase Beta with a dideoxy terminated primer with CHCL-R/S isomers, beta, gamma dTTP analogue

PDB-6ctm:
Ternary complex crystal structure of DNA polymerase Beta with a dideoxy terminated primer with CHCL(R-isomer), beta, gamma dTTP analogue

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