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- ChemComp-4YI: 2-chloranyl-~{N}-[2-methoxy-4-[(~{E})-pyridin-2-yldiazenyl]phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4YI
NameName: 2-chloranyl-~{N}-[2-methoxy-4-[(~{E})-pyridin-2-yldiazenyl]phenyl]benzamide

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Chemical information

Composition
Formula: C19H15ClN4O2 / Number of atoms: 41 / Formula weight: 366.801 / Formal charge: 0
Others

7p2l

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4YI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7P2L
History
Create componentJul 7, 2021
Initial releaseSep 8, 2021
External linksUniChem / ChemSpider / GtoPharmacology / SureChEMBL / 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 3.385COc1cc(ccc1NC(=O)c2ccccc2Cl)N=Nc3ccccn3
OpenEye OEToolkits 2.0.7COc1cc(ccc1NC(=O)c2ccccc2Cl)N=Nc3ccccn3

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1NC(=O)c2ccccc2Cl)N=Nc3ccccn3
OpenEye OEToolkits 2.0.7COc1cc(ccc1NC(=O)c2ccccc2Cl)/N=N/c3ccccn3

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InChI

InChI 1.03InChI=1S/C19H15ClN4O2/c1-26-17-12-13(23-24-18-8-4-5-11-21-18)9-10-16(17)22-19(25)14-6-2-3-7-15(14)20/h2-12H,1H3,(H,22,25)/b24-23+

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InChIKey

InChI 1.03JJRNGNCTPCWXGM-WCWDXBQESA-N

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PDB entries

Showing all 1 items

PDB-7p2l:
thermostabilised 7TM domain of human mGlu5 receptor bound to photoswitchable ligand alloswitch-1

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