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- ChemComp-VC8: 4-amino-1-{2-deoxy-5-O-[(R)-{[(R)-[dichloro(phosphono)methyl](hyd... -

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Basic information

EntryDatabase: PDB chemical components / ID: VC8
NameName: 4-amino-1-{2-deoxy-5-O-[(R)-{[(R)-[dichloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-L-threo-pentofuranosyl}pyrimidin-2(1H)-one

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Chemical information

Composition
Formula: C10H16Cl2N3O12P3 / Number of atoms: 46 / Formula weight: 534.074 / Formal charge: 0
Others

6ctw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VC8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CTW
History
Create componentMar 26, 2018
Initial releaseJun 20, 2018
External linksUniChem / ChemSpider / PubChem / 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 12.01C=1(N)C=CN(C(N=1)=O)C2OC(C(C2)O)COP(=O)(O)OP(O)(C(Cl)(P(O)(O)=O)Cl)=O
CACTVS 3.385NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O)O2
OpenEye OEToolkits 2.0.6C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@H](CO[P](O)(=O)O[P](O)(=O)C(Cl)(Cl)[P](O)(O)=O)O2
OpenEye OEToolkits 2.0.6C1[C@@H]([C@@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O

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InChI

InChI 1.03InChI=1S/C10H16Cl2N3O12P3/c11-10(12,28(18,19)20)29(21,22)27-30(23,24)25-4-6-5(16)3-8(26-6)15-2-1-7(13)14-9(15)17/h1-2,5-6,8,16H,3-4H2,(H,21,22)(H,23,24)(H2,13,14,17)(H2,18,19,20)/t5-,6-,8+/m0/s1

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InChIKey

InChI 1.03UVMWAJJREHNIPG-VMHSAVOQSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-amino-1-{2-deoxy-5-O-[(R)-{[(R)-[dichloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-L-threo-pentofuranosyl}pyrimidin-2(1H)-one
OpenEye OEToolkits 2.0.6[[[[(2~{S},3~{S},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]-bis(chloranyl)methyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-6ctw:
Ternary complex crystal structure of DNA polymerase Beta with a dideoxy terminated primer with CCL2, beta, gamma dCTP analogue

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