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- ChemComp-N09: N-(4-chloro-3-methoxyphenyl)-2-(4-oxochromeno[4,3-c]pyrazol-1(4H)... -

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Basic information

EntryDatabase: PDB chemical components / ID: N09
NameName: N-(4-chloro-3-methoxyphenyl)-2-(4-oxochromeno[4,3-c]pyrazol-1(4H)-yl)acetamide

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Chemical information

Composition
Formula: C19H14ClN3O4 / Number of atoms: 41 / Formula weight: 383.785 / Formal charge: 0
Others

4qj1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: N09 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QJ1
History
Create componentJun 4, 2014
Initial releaseAug 6, 2014
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 12.01Clc1ccc(cc1OC)NC(=O)Cn4ncc2c4c3c(OC2=O)cccc3
CACTVS 3.385COc1cc(NC(=O)Cn2ncc3C(=O)Oc4ccccc4c23)ccc1Cl
OpenEye OEToolkits 1.7.6COc1cc(ccc1Cl)NC(=O)Cn2c-3c(cn2)C(=O)Oc4c3cccc4

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SMILES CANONICAL

CACTVS 3.385COc1cc(NC(=O)Cn2ncc3C(=O)Oc4ccccc4c23)ccc1Cl
OpenEye OEToolkits 1.7.6COc1cc(ccc1Cl)NC(=O)Cn2c-3c(cn2)C(=O)Oc4c3cccc4

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InChI

InChI 1.03InChI=1S/C19H14ClN3O4/c1-26-16-8-11(6-7-14(16)20)22-17(24)10-23-18-12-4-2-3-5-15(12)27-19(25)13(18)9-21-23/h2-9H,10H2,1H3,(H,22,24)

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InChIKey

InChI 1.03DJHSRZJOSYWGCG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-chloro-3-methoxyphenyl)-2-(4-oxochromeno[4,3-c]pyrazol-1(4H)-yl)acetamide
OpenEye OEToolkits 1.7.6N-(4-chloranyl-3-methoxy-phenyl)-2-(4-oxidanylidenechromeno[4,3-c]pyrazol-1-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-4qj1:
Co-crystal structure of the catalytic domain of the inosine monophosphate dehydrogenase from Cryptosporidium parvum with inhibitor N109

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