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- ChemComp-3DD: (2R,3R)-4-(4-AMINO-1H-IMIDAZO[4,5-C]PYRIDIN-1-YL)-2,3-DIHYDROXYBU... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3DD
NameName: (2R,3R)-4-(4-amino-1H-imidazo[4,5-C]pyridin-1-yl)-2,3-dihydroxybutanoic acid

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Chemical information

Composition
Formula: C10H12N4O4 / Number of atoms: 30 / Formula weight: 252.227 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3DD
History
Create componentJun 5, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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

ACDLabs 10.04O=C(O)C(O)C(O)Cn1c2ccnc(c2nc1)N
CACTVS 3.341Nc1nccc2n(C[CH](O)[CH](O)C(O)=O)cnc12
OpenEye OEToolkits 1.5.0c1cnc(c2c1n(cn2)CC(C(C(=O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.341Nc1nccc2n(C[C@@H](O)[C@@H](O)C(O)=O)cnc12
OpenEye OEToolkits 1.5.0c1cnc(c2c1n(cn2)C[C@H]([C@H](C(=O)O)O)O)N

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InChI

InChI 1.03InChI=1S/C10H12N4O4/c11-9-7-5(1-2-12-9)14(4-13-7)3-6(15)8(16)10(17)18/h1-2,4,6,8,15-16H,3H2,(H2,11,12)(H,17,18)/t6-,8-/m1/s1

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InChIKey

InChI 1.03PBWCZGPIALILAS-HTRCEHHLSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3R)-4-(4-amino-1H-imidazo[4,5-c]pyridin-1-yl)-2,3-dihydroxybutanoic acid
OpenEye OEToolkits 1.5.0(2R,3R)-4-(4-aminoimidazo[4,5-c]pyridin-1-yl)-2,3-dihydroxy-butanoic acid

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PDB entries

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PDB-2h5l:
S-Adenosylhomocysteine hydrolase containing NAD and 3-deaza-D-eritadenine

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