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- ChemComp-J9B: 2-chloranyl-9-[(3-chlorophenyl)methyl]-~{N}-methyl-purin-6-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: J9B
NameName: 2-chloranyl-9-[(3-chlorophenyl)methyl]-~{N}-methyl-purin-6-amine

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Chemical information

Composition
Formula: C13H11Cl2N5 / Number of atoms: 31 / Formula weight: 308.166 / Formal charge: 0
Others

8q4m

Type: non-polymer / PDB classification: HETAIN / Three letter code: J9B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8Q4M
History
Create componentAug 7, 2023
Initial releaseDec 6, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CNc1nc(Cl)nc2n(Cc3cccc(Cl)c3)cnc12
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)Cl

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SMILES CANONICAL

CACTVS 3.385CNc1nc(Cl)nc2n(Cc3cccc(Cl)c3)cnc12
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)Cl)n(cn2)Cc3cccc(c3)Cl

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InChI

InChI 1.06InChI=1S/C13H11Cl2N5/c1-16-11-10-12(19-13(15)18-11)20(7-17-10)6-8-3-2-4-9(14)5-8/h2-5,7H,6H2,1H3,(H,16,18,19)

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InChIKey

InChI 1.06HBDBUHLHHMNOIL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8q4m:
Crystal structure of YTHDC1 in complex with Compound 25 (ZA_349)

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