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- ChemComp-V3A: 9-{2-deoxy-5-O-[(R)-{[(R)-[(R)-fluoro(phosphono)methyl](hydroxy)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: V3A
NameName: 9-{2-deoxy-5-O-[(R)-{[(R)-[(R)-fluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-erythro-pentofuranosyl}-9H-purin-6-amine

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Chemical information

Composition
Formula: C11H17FN5O11P3 / Number of atoms: 48 / Formula weight: 507.199 / Formal charge: 0
Others

6cr7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: V3A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CR7
History
Create componentMar 22, 2018
Initial releaseJul 4, 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 12.01P(=O)(O)(OP(O)(C(P(=O)(O)O)F)=O)OCC3OC(n1cnc2c1ncnc2N)CC3O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)[CH](F)[P](O)(O)=O)O3
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(C(F)P(=O)(O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)[C@H](F)[P](O)(O)=O)O3
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)[C@@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)([C@H](F)P(=O)(O)O)O)O)N

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InChI

InChI 1.03InChI=1S/C11H17FN5O11P3/c12-11(29(19,20)21)30(22,23)28-31(24,25)26-2-6-5(18)1-7(27-6)17-4-16-8-9(13)14-3-15-10(8)17/h3-7,11,18H,1-2H2,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t5-,6+,7-,11+/m0/s1

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InChIKey

InChI 1.03AHVBRAYGASDMPK-QMWPFBOUSA-N

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SYSTEMATIC NAME

ACDLabs 12.019-{2-deoxy-5-O-[(R)-{[(R)-[(R)-fluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-erythro-pentofuranosyl}-9H-purin-6-amine
OpenEye OEToolkits 2.0.6[(~{R})-[[[(2~{R},3~{S},5~{S})-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]-fluoranyl-methyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-6cr7:
Ternary complex crystal structure of DNA polymerase Beta with a dideoxy terminated primer with CHF, beta, gamma dATP analogue

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