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- ChemComp-PWI: 4-[[5-chloranyl-2-(4-chlorophenyl)phenyl]methoxy]-N-methyl-but-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: PWI
NameName: 4-[[5-chloranyl-2-(4-chlorophenyl)phenyl]methoxy]-N-methyl-but-2-yn-1-amine

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Chemical information

Composition
Formula: C18H17Cl2NO / Number of atoms: 39 / Formula weight: 334.24 / Formal charge: 0
Others

8ijv

Type: non-polymer / PDB classification: HETAIN / Three letter code: PWI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8IJV
History
Create componentMar 8, 2023
Initial releaseAug 30, 2023
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

CACTVS 3.385CNCC#CCOCc1cc(Cl)ccc1c2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7CNCC#CCOCc1cc(ccc1c2ccc(cc2)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385CNCC#CCOCc1cc(Cl)ccc1c2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7CNCC#CCOCc1cc(ccc1c2ccc(cc2)Cl)Cl

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InChI

InChI 1.06InChI=1S/C18H17Cl2NO/c1-21-10-2-3-11-22-13-15-12-17(20)8-9-18(15)14-4-6-16(19)7-5-14/h4-9,12,21H,10-11,13H2,1H3

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InChIKey

InChI 1.06FJNMVNJFSRLFRZ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8ijv:
Cryo-EM structure of the gastric proton pump with bound DQ-02

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