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- ChemComp-CFE: (8R)-3-beta-D-ribofuranosyl-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]... -

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Basic information

EntryDatabase: PDB chemical components / ID: CFE
NameName: (8R)-3-beta-D-ribofuranosyl-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol
Synonyms: Coformycin

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Chemical information

Composition
Formula: C11H16N4O5 / Number of atoms: 36 / Formula weight: 284.269 / Formal charge: 0
Others

3lgg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CFE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LGG
History
Create componentJan 26, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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 3.352OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3[CH](O)CNC=Nc23
OpenEye OEToolkits 1.7.0c1nc2c(n1C3C(C(C(O3)CO)O)O)N=CNCC2O

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SMILES CANONICAL

CACTVS 3.352OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3[C@H](O)CNC=Nc23
OpenEye OEToolkits 1.7.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC[C@H]2O

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InChI

InChI 1.03InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/t5-,6-,8-,9-,11-/m1/s1

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InChIKey

InChI 1.03YOOVTUPUBVHMPG-LODYRLCVSA-N

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PDB entries

Showing all 1 items

PDB-3lgg:
Crystal structure of human adenosine deaminase growth factor, adenosine deaminase type 2 (ADA2) complexed with transition state analogue, coformycin

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