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- ChemComp-9ZS: N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]cycloprop... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9ZS
NameName: N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide

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Chemical information

Composition
Formula: C16H12Cl2N4O / Number of atoms: 35 / Formula weight: 347.199 / Formal charge: 0
Others

5wal

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9ZS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WAL
History
Create componentJun 29, 2017
Initial releaseSep 6, 2017
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

ACDLabs 12.01c1(c(cccc1Cl)Cl)c4nc3c(ccnc3NC(C2CC2)=O)n4
CACTVS 3.385Clc1cccc(Cl)c1c2[nH]c3ccnc(NC(=O)C4CC4)c3n2
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)Cl)c2[nH]c3ccnc(c3n2)NC(=O)C4CC4)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1cccc(Cl)c1c2[nH]c3ccnc(NC(=O)C4CC4)c3n2
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)Cl)c2[nH]c3ccnc(c3n2)NC(=O)C4CC4)Cl

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InChI

InChI 1.03InChI=1S/C16H12Cl2N4O/c17-9-2-1-3-10(18)12(9)14-20-11-6-7-19-15(13(11)21-14)22-16(23)8-4-5-8/h1-3,6-8H,4-5H2,(H,20,21)(H,19,22,23)

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InChIKey

InChI 1.03OFPQQEBBZKPLFE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide
OpenEye OEToolkits 2.0.6~{N}-[2-[2,6-bis(chloranyl)phenyl]-1~{H}-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide

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PDB entries

Showing all 2 items

PDB-5wal:
Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model

PDB-5wev:
Identification of an imidazopyridine scaffold to generate potent and selective TYK2 inhibitors that demonstrate activity in an in vivo psoriasis model

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