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- ChemComp-GD1: 2-amino-5-[(Z)-iminomethyl]-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: GD1
NameName: 2-amino-5-[(Z)-iminomethyl]-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
Synonyms: 7-cyano-7-deazaguanine, bound form

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Chemical information

Composition
Formula: C7H7N5O / Number of atoms: 20 / Formula weight: 177.163 / Formal charge: 0
Others

4f8b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GD1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4F8B
History
Create componentMay 25, 2012
Modify synonymsMar 13, 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

ACDLabs 12.01O=C1c2c(cnc2N=C(N)N1)C=[N@H]
CACTVS 3.370NC1=Nc2[nH]cc(C=N)c2C(=O)N1
OpenEye OEToolkits 1.7.6c1c(c2c([nH]1)N=C(NC2=O)N)C=N

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SMILES CANONICAL

CACTVS 3.370NC1=Nc2[nH]cc(C=N)c2C(=O)N1
OpenEye OEToolkits 1.7.6[H]/N=C\c1c[nH]c2c1C(=O)NC(=N2)N

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InChI

InChI 1.03InChI=1S/C7H7N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h1-2,8H,(H4,9,10,11,12,13)/b8-1-

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InChIKey

InChI 1.03BETPBINTBSWYLZ-QPIMQUGISA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-5-[(Z)-iminomethyl]-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
OpenEye OEToolkits 1.7.62-azanyl-5-(iminomethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

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PDB entries

Showing all 2 items

PDB-4f8b:
Crystal Structure of the Covalent Thioimide Intermediate of Unimodular Nitrile Reductase QueF

PDB-5jyx:
Crystal structure of the covalent thioimide intermediate of the archaeosine synthase QueF-Like

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