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- ChemComp-IC5: [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: IC5
NameName: [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate

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Chemical information

Composition
Formula: C11H18N5O11P2 / Number of atoms: 47 / Formula weight: 458.235 / Formal charge: 1
Others

7z43

Type: non-polymer / PDB classification: HETAIN / Three letter code: IC5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Z43
History
Create componentMar 9, 2022
Initial releaseMay 11, 2022
Modify descriptorAug 22, 2022
External linksUniChem / ChemSpider / Brenda / ChEBI / HMDB / Nikkaji / PubChem / PubChem_TPharma / 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

CACTVS 3.385Cn1c[n+]([CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)c3N=C(N)NC(=O)c13
OpenEye OEToolkits 2.0.7Cn1c[n+](c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O

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SMILES CANONICAL

CACTVS 3.385Cn1c[n+]([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)c3N=C(N)NC(=O)c13
OpenEye OEToolkits 2.0.7Cn1c[n+](c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O

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InChI

InChI 1.06InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p+1/t4-,6-,7-,10-/m1/s1

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InChIKey

InChI 1.06SBASPRRECYVBRF-KQYNXXCUSA-O

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PDB entries

Showing all 1 items

PDB-7z43:
Influenza B polymerase with Pol II pSer5 CTD peptide mimic bound in site 1B and 2B

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