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- ChemComp-GKS: 1-[2-amino-5-(formylamino)-6-oxo-1,6-dihydropyrimidin-4-yl]-2,5-a... -

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Basic information

EntryDatabase: PDB chemical components / ID: GKS
NameName: 1-[2-amino-5-(formylamino)-6-oxo-1,6-dihydropyrimidin-4-yl]-2,5-anhydro-1,3-dideoxy-6-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-D-ribo-hexitol

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Chemical information

Composition
Formula: C11H19N4O14P3 / Number of atoms: 51 / Formula weight: 524.208 / Formal charge: 0
Others

6dic

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GKS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DIC
History
Create componentMay 25, 2018
Other modificationOct 12, 2018
Initial releaseJan 30, 2019
External linksUniChem / ChemSpider / Nikkaji / 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 12.01P(=O)(O)(O)OP(OP(=O)(O)OCC1OC(CC1O)CC2=C(C(NC(=N2)N)=O)NC=O)(O)=O
CACTVS 3.385NC1=NC(=C(NC=O)C(=O)N1)C[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
OpenEye OEToolkits 2.0.6C1C(OC(C1O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC2=C(C(=O)NC(=N2)N)NC=O

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=C(NC=O)C(=O)N1)C[C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
OpenEye OEToolkits 2.0.6C1[C@@H](O[C@@H]([C@H]1O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC2=C(C(=O)NC(=N2)N)NC=O

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InChI

InChI 1.03InChI=1S/C11H19N4O14P3/c12-11-14-6(9(13-4-16)10(18)15-11)1-5-2-7(17)8(27-5)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h4-5,7-8,17H,1-3H2,(H,13,16)(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,14,15,18)/t5-,7-,8+/m0/s1

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InChIKey

InChI 1.03SEYTZONDTLWHRH-APQOSEDMSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[2-amino-5-(formylamino)-6-oxo-1,6-dihydropyrimidin-4-yl]-2,5-anhydro-1,3-dideoxy-6-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-D-ribo-hexitol
OpenEye OEToolkits 2.0.6[[(2~{R},3~{S},5~{S})-5-[(2-azanyl-5-formamido-6-oxidanylidene-1~{H}-pyrimidin-4-yl)methyl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

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PDB entries

Showing all 4 items

PDB-6dia:
DNA polymerase beta substrate complex with templating cytosine and incoming Fapy-dGTP analog

PDB-6dic:
D276G DNA polymerase beta substrate complex with templating cytosine and incoming Fapy-dGTP analog

PDB-6mr7:
DNA polymerase beta substrate complex with templating adenine and incoming Fapy-dGTP analog

PDB-6mr8:
D276G DNA polymerase beta substrate complex with templating adenine and incoming Fapy-dGTP analog

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