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- ChemComp-JE7: 5-[(2,3-dichlorophenyl)sulfanyl]-3H-imidazo[4,5-b]pyridin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: JE7
NameName: 5-[(2,3-dichlorophenyl)sulfanyl]-3H-imidazo[4,5-b]pyridin-2-amine

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Chemical information

Composition
Formula: C12H8Cl2N4S / Number of atoms: 27 / Formula weight: 311.19 / Formal charge: 0
Others

6mdd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JE7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6MDD
History
Create componentSep 5, 2018
Initial releaseFeb 13, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01c12nc(ccc1nc(n2)N)Sc3c(Cl)c(Cl)ccc3
CACTVS 3.385Nc1[nH]c2nc(Sc3cccc(Cl)c3Cl)ccc2n1
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)Cl)Cl)Sc2ccc3c(n2)[nH]c(n3)N

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SMILES CANONICAL

CACTVS 3.385Nc1[nH]c2nc(Sc3cccc(Cl)c3Cl)ccc2n1
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)Cl)Cl)Sc2ccc3c(n2)[nH]c(n3)N

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InChI

InChI 1.03InChI=1S/C12H8Cl2N4S/c13-6-2-1-3-8(10(6)14)19-9-5-4-7-11(17-9)18-12(15)16-7/h1-5H,(H3,15,16,17,18)

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InChIKey

InChI 1.03CYJMENLWUXOKNT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(2,3-dichlorophenyl)sulfanyl]-3H-imidazo[4,5-b]pyridin-2-amine
OpenEye OEToolkits 2.0.65-[2,3-bis(chloranyl)phenyl]sulfanyl-3~{H}-imidazo[4,5-b]pyridin-2-amine

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PDB entries

Showing all 1 items

PDB-6mdd:
Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Imidazo-pyridine 24

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