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- ChemComp-6US: [(2~{R},3~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6US
NameName: [(2~{R},3~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[2-(1~{H}-indol-3-yl)ethyl]phosphonamidic acid
Synonyms: TpAra-Ad

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Chemical information

Composition
Formula: C20H24N7O6P / Number of atoms: 58 / Formula weight: 489.422 / Formal charge: 0
Others

5km6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6US / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KM6
History
Create componentJun 28, 2016
Initial releaseJun 28, 2017
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / PubChem_TPharma / 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 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)NCCc4c[nH]c5ccccc45)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.5c1ccc2c(c1)c(c[nH]2)CCNP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)NCCc4c[nH]c5ccccc45)[C@@H](O)[C@@H]3O
OpenEye OEToolkits 2.0.5c1ccc2c(c1)c(c[nH]2)CCNP(=O)(O)OC[C@@H]3[C@H]([C@@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O

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InChI

InChI 1.03InChI=1S/C20H24N7O6P/c21-18-15-19(24-9-23-18)27(10-25-15)20-17(29)16(28)14(33-20)8-32-34(30,31)26-6-5-11-7-22-13-4-2-1-3-12(11)13/h1-4,7,9-10,14,16-17,20,22,28-29H,5-6,8H2,(H2,21,23,24)(H2,26,30,31)/t14-,16-,17+,20-/m1/s1

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InChIKey

InChI 1.03QUYHGTZYKXLUHM-DFYYWFRZSA-N

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PDB entries

Showing all 1 items

PDB-5km6:
Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant Ara-A nucleoside phosphoramidate substrate complex

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