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- ChemComp-3GJ: N-(3,5-dichloropyridin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methoxy]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3GJ
NameName: N-(3,5-dichloropyridin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methoxy]-4-methoxybenzamide

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Chemical information

Composition
Formula: C19H17Cl2N3O4 / Number of atoms: 45 / Formula weight: 422.262 / Formal charge: 0
Others

4w1o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3GJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4W1O
History
Create componentAug 15, 2014
Modify descriptorSep 5, 2014
Initial releaseNov 5, 2014
Other modificationJun 27, 2020
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01Clc1cncc(Cl)c1NC(=O)c3cc(OCc2onc(c2)CC)c(OC)cc3
CACTVS 3.385CCc1cc(COc2cc(ccc2OC)C(=O)Nc3c(Cl)cncc3Cl)on1
OpenEye OEToolkits 1.9.2CCc1cc(on1)COc2cc(ccc2OC)C(=O)Nc3c(cncc3Cl)Cl

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SMILES CANONICAL

CACTVS 3.385CCc1cc(COc2cc(ccc2OC)C(=O)Nc3c(Cl)cncc3Cl)on1
OpenEye OEToolkits 1.9.2CCc1cc(on1)COc2cc(ccc2OC)C(=O)Nc3c(cncc3Cl)Cl

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InChI

InChI 1.03InChI=1S/C19H17Cl2N3O4/c1-3-12-7-13(28-24-12)10-27-17-6-11(4-5-16(17)26-2)19(25)23-18-14(20)8-22-9-15(18)21/h4-9H,3,10H2,1-2H3,(H,22,23,25)

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InChIKey

InChI 1.03ARYYWFZNZSTMAU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3,5-dichloropyridin-4-yl)-3-[(3-ethyl-1,2-oxazol-5-yl)methoxy]-4-methoxybenzamide
OpenEye OEToolkits 1.9.2N-[3,5-bis(chloranyl)pyridin-4-yl]-3-[(3-ethyl-1,2-oxazol-5-yl)methoxy]-4-methoxy-benzamide

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PDB entries

Showing all 1 items

PDB-4w1o:
PDE4D complexed with inhibitor

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