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- ChemComp-JBD: ~{N}-[4-chloranyl-2-[[2-chloranyl-6-(methylamino)purin-9-yl]methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: JBD
NameName: ~{N}-[4-chloranyl-2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide

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Chemical information

Composition
Formula: C14H14Cl2N6O2S / Number of atoms: 39 / Formula weight: 401.271 / Formal charge: 0
Others

8q4t

Type: non-polymer / PDB classification: HETAIN / Three letter code: JBD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8Q4T
History
Create componentAug 7, 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)nc2n(Cc3cc(Cl)ccc3N[S](C)(=O)=O)cnc12
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)Cl)n(cn2)Cc3cc(ccc3NS(=O)(=O)C)Cl

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SMILES CANONICAL

CACTVS 3.385CNc1nc(Cl)nc2n(Cc3cc(Cl)ccc3N[S](C)(=O)=O)cnc12
OpenEye OEToolkits 2.0.7CNc1c2c(nc(n1)Cl)n(cn2)Cc3cc(ccc3NS(=O)(=O)C)Cl

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InChI

InChI 1.06InChI=1S/C14H14Cl2N6O2S/c1-17-12-11-13(20-14(16)19-12)22(7-18-11)6-8-5-9(15)3-4-10(8)21-25(2,23)24/h3-5,7,21H,6H2,1-2H3,(H,17,19,20)

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InChIKey

InChI 1.06VFTMKZXKNIRBJR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8q4t:
Crystal structure of YTHDC1 in complex with Compound 31 (ZA_400)

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