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- ChemComp-DF8: (2~{R},3~{R},4~{S},5~{R})-2-(6-azanyl-8-diazanyl-purin-9-yl)-5-(h... -

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Basic information

EntryDatabase: PDB chemical components / ID: DF8
NameName: (2~{R},3~{R},4~{S},5~{R})-2-(6-azanyl-8-diazanyl-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Synonyms: NEOMYCIN A; NEAMINE
Commentantibiotic*YM

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Chemical information

Composition
Formula: C10H15N7O4 / Number of atoms: 36 / Formula weight: 297.271 / Formal charge: 0
Others

6fi6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DF8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FI6
History
Create componentJan 17, 2018
Initial releaseJan 30, 2019
Modify synonymsMay 27, 2020
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 3.385NNc1nc2c(N)ncnc2n1[CH]3O[CH](CO)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(c(n2)NN)C3C(C(C(O3)CO)O)O)N

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SMILES CANONICAL

CACTVS 3.385NNc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(c(n2)NN)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N

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InChI

InChI 1.03InChI=1S/C10H15N7O4/c11-7-4-8(14-2-13-7)17(10(15-4)16-12)9-6(20)5(19)3(1-18)21-9/h2-3,5-6,9,18-20H,1,12H2,(H,15,16)(H2,11,13,14)/t3-,5-,6-,9-/m1/s1

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InChIKey

InChI 1.03XMRQUQWRGIIBTK-UUOKFMHZSA-N

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PDB entries

Showing all 1 items

PDB-6fi6:
Crystal structure of ERK2 in complex with an adenosine derivative

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