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- ChemComp-G1C: 5'-O-[(R)-{[(S)-[(S)-chloro(phosphono)methyl](hydroxy)phosphoryl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: G1C
NameName: 5'-O-[(R)-{[(S)-[(S)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine

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Chemical information

Composition
Formula: C11H17ClN5O12P3 / Number of atoms: 49 / Formula weight: 539.653 / Formal charge: 0
Others

3jpo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G1C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3JPO
History
Create componentSep 11, 2009
Modify descriptorJun 4, 2011
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 11.02O=P(O)(O)C(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)[CH](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)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@@H](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@H](P(=O)(O)O)Cl)O)O)N=C(NC2=O)N

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InChI

InChI 1.03InChI=1S/C11H17ClN5O12P3/c12-10(30(20,21)22)31(23,24)29-32(25,26)27-2-5-4(18)1-6(28-5)17-3-14-7-8(17)15-11(13)16-9(7)19/h3-6,10,18H,1-2H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t4-,5+,6+,10-/m0/s1

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InChIKey

InChI 1.03GBPRSSRXOIDBNV-KQQCLRPBSA-N

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SYSTEMATIC NAME

ACDLabs 11.025'-O-[(R)-{[(S)-[(S)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine
OpenEye OEToolkits 1.6.1[(S)-[[[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]-chloro-methyl]phosphonic acid

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PDB entries

Showing all 2 items

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

PDB-4doc:
Ternary complex of dna polymerase beta with a dideoxy terminated primer and 2'-deoxyguanosine 5'-beta, gamma-monochlororomethylene triphosphate:binding of S-isomer

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