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- ChemComp-9DA: 9-DEAZAADENINE -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 9DA
NameName: 9-deazaadenine

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Chemical information

Composition
Formula: C6H6N4 / Number of atoms: 16 / Formula weight: 134.139 / Formal charge: 0
Others

1l1q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9DA / Model coordinates PDB-ID: 1L1Q
History
Create componentFeb 25, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChemicalBook / CompTox / DrugBank / Nikkaji / PubChem / SureChEMBL / 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 10.04n1c(c2c(nc1)ccn2)N
CACTVS 3.341Nc1ncnc2cc[nH]c12
OpenEye OEToolkits 1.5.0c1c[nH]c2c1ncnc2N

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2cc[nH]c12
OpenEye OEToolkits 1.5.0c1c[nH]c2c1ncnc2N

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InChI

InChI 1.03InChI=1S/C6H6N4/c7-6-5-4(1-2-8-5)9-3-10-6/h1-3,8H,(H2,7,9,10)

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InChIKey

InChI 1.03YRVFQPBPZCRUDX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045H-pyrrolo[3,2-d]pyrimidin-4-amine
OpenEye OEToolkits 1.5.05H-pyrrolo[2,3-e]pyrimidin-4-amine

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PDB entries

Showing all 3 items

PDB-1l1q:
Crystal Structure of APRTase from Giardia lamblia Complexed with 9-deazaadenine

PDB-1l1r:
Crystal Structure of APRTase from Giardia lamblia Complexed with 9-deazaadenine, Mg2+ and PRPP

PDB-5ue1:
Crystal structure of 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase in complex with adenine from Vibrio fischeri ES114

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