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- ChemComp-G2C: 2'-deoxy-5'-O-[(S)-{[(R)-[dichloro(phosphono)methyl](hydroxy)phos... -

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Basic information

EntryDatabase: PDB chemical components / ID: G2C
NameName: 2'-deoxy-5'-O-[(S)-{[(R)-[dichloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine

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Chemical information

Composition
Formula: C11H16Cl2N5O12P3 / Number of atoms: 49 / Formula weight: 574.098 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: G2C / Ideal coordinates details: Corina
History
Create componentSep 11, 2009
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / ZINC / 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 11.02O=P(O)(O)C(Cl)(Cl)P(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
CACTVS 3.352NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O)O3
OpenEye OEToolkits 1.7.0c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O)N=C(NC2=O)N

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SMILES CANONICAL

CACTVS 3.352NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O)O3
OpenEye OEToolkits 1.7.0c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(C(P(=O)(O)O)(Cl)Cl)O)O)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C11H16Cl2N5O12P3/c12-11(13,31(21,22)23)32(24,25)30-33(26,27)28-2-5-4(19)1-6(29-5)18-3-15-7-8(18)16-10(14)17-9(7)20/h3-6,19H,1-2H2,(H,24,25)(H,26,27)(H2,21,22,23)(H3,14,16,17,20)/t4-,5+,6+/m0/s1

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InChIKey

InChI 1.03FJDLJIOCZHPQHU-KVQBGUIXSA-N

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SYSTEMATIC NAME

ACDLabs 11.022'-deoxy-5'-O-[(S)-{[(R)-[dichloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
OpenEye OEToolkits 1.6.1[[[[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]-dichloro-methyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-3jpn:
Ternary complex of DNA polymerase beta with a dideoxy terminated primer and 2'-deoxyguanosine 5'-beta, gamma-dichloro methylene triphosphate

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