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- ChemComp-7CI: 7-cyano-7-deazainosine -

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Basic information

EntryDatabase: PDB chemical components / ID: 7CI
NameName: 7-cyano-7-deazainosine

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Chemical information

Composition
Formula: C12H12N4O5 / Number of atoms: 33 / Formula weight: 292.247 / Formal charge: 0
Others

6ftf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7CI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FTF
History
Create componentFeb 22, 2018
Initial releaseApr 3, 2019
External linksUniChem / ChemSpider / ChEMBL / 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

CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH]1O)n2cc(C#N)c3C(=O)NC=Nc23
OpenEye OEToolkits 2.0.6c1c(c2c(n1C3C(C(C(O3)CO)O)O)N=CNC2=O)C#N

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C#N)c3C(=O)NC=Nc23
OpenEye OEToolkits 2.0.6c1c(c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC2=O)C#N

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InChI

InChI 1.03InChI=1S/C12H12N4O5/c13-1-5-2-16(10-7(5)11(20)15-4-14-10)12-9(19)8(18)6(3-17)21-12/h2,4,6,8-9,12,17-19H,3H2,(H,14,15,20)/t6-,8-,9-,12-/m1/s1

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InChIKey

InChI 1.03SKDKFLFSBDYEDO-WOUKDFQISA-N

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PDB entries

Showing all 1 items

PDB-6ftf:
Regulatory subunit of a cAMP-independent protein kinase A from Trypanosoma cruzi at 1.09 A resolution

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