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- ChemComp-JSO: 2-azanyl-6-methyl-3~{H}-pteridin-4-one -

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Basic information

EntryDatabase: PDB chemical components / ID: JSO
NameName: 2-azanyl-6-methyl-3~{H}-pteridin-4-one

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Chemical information

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

7zt4

Type: non-polymer / PDB classification: HETAIN / Three letter code: JSO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZT4
History
Create componentMay 9, 2022
Modify descriptorAug 22, 2022
Initial releaseJun 28, 2023
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 3.385Cc1cnc2N=C(N)NC(=O)c2n1
OpenEye OEToolkits 2.0.7Cc1cnc2c(n1)C(=O)NC(=N2)N

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SMILES CANONICAL

CACTVS 3.385Cc1cnc2N=C(N)NC(=O)c2n1
OpenEye OEToolkits 2.0.7Cc1cnc2c(n1)C(=O)NC(=N2)N

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InChI

InChI 1.06InChI=1S/C7H7N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H,1H3,(H3,8,9,11,12,13)

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InChIKey

InChI 1.06UDOGNMDURIJYQC-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7zt4:
Structure of E8 TCR in complex with human MR1 bound to 6FP

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