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- ChemComp-ITJ: 5-chloranyl-~{N},3-dimethyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: ITJ
NameName: 5-chloranyl-~{N},3-dimethyl-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine

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Chemical information

Composition
Formula: C7H8ClN5 / Number of atoms: 21 / Formula weight: 197.625 / Formal charge: 0
Others

8q2r

Type: non-polymer / PDB classification: HETAIN / Three letter code: ITJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8Q2R
History
Create componentAug 3, 2023
Initial releaseDec 6, 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 3.385CNc1nc(Cl)nc2c(C)n[nH]c12
OpenEye OEToolkits 2.0.7Cc1c2c(c(nc(n2)Cl)NC)[nH]n1

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SMILES CANONICAL

CACTVS 3.385CNc1nc(Cl)nc2c(C)n[nH]c12
OpenEye OEToolkits 2.0.7Cc1c2c(c(nc(n2)Cl)NC)[nH]n1

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InChI

InChI 1.06InChI=1S/C7H8ClN5/c1-3-4-5(13-12-3)6(9-2)11-7(8)10-4/h1-2H3,(H,12,13)(H,9,10,11)

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InChIKey

InChI 1.06VTSIEWHGNUJVTJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8q2r:
Crystal structure of YTHDC1 in complex with Compound 3 (ZA_431)

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