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- ChemComp-AD3: 3-DEAZA-ADENOSINE -

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Basic information

EntryDatabase: PDB chemical components / ID: AD3
NameName: 3-deaza-adenosine

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Chemical information

Composition
Formula: C11H14N4O4 / Number of atoms: 33 / Formula weight: 266.253 / Formal charge: 0
Others

1hp0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AD3 / Model coordinates PDB-ID: 1HP0
History
Create componentDec 18, 2000
Modify descriptorJun 4, 2011
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

ACDLabs 10.04n1c3c(n(c1)C2OC(C(O)C2O)CO)ccnc3N
CACTVS 3.341Nc1nccc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1cnc(c2c1n(cn2)C3C(C(C(O3)CO)O)O)N

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SMILES CANONICAL

CACTVS 3.341Nc1nccc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1cnc(c2c1n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N

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InChI

InChI 1.03InChI=1S/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1

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InChIKey

InChI 1.03DBZQFUNLCALWDY-PNHWDRBUSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-beta-D-ribofuranosyl-1H-imidazo[4,5-c]pyridin-4-amine
OpenEye OEToolkits 1.5.0(2R,3R,4S,5R)-2-(4-aminoimidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

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PDB entries

Showing all 4 items

PDB-1hp0:
CRYSTAL STRUCTURE OF AN INOSINE-ADENOSINE-GUANOSINE-PREFERRING NUCLEOSIDE HYDROLASE FROM TRYPANOSOMA VIVAX IN COMPLEX WITH THE SUBSTRATE ANALOGUE 3-DEAZA-ADENOSINE

PDB-1kie:
Inosine-adenosine-guanosine preferring nucleoside hydrolase from Trypanosoma vivax: Asp10Ala mutant in complex with 3-deaza-adenosine

PDB-1r4f:
Inosine-Adenosine-Guanosine Preferring Nucleoside Hydrolase From Trypanosoma vivax: Trp260Ala Mutant In Complex With 3-Deaza-Adenosine

PDB-2ziz:
Crystal structure of Mycobacterium tuberculosis S-adenosyl-L-homocysteine hydrolase in ternary complex with NAD and 3-deazaadenosine

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