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- ChemComp-7ZN: 2-[2-[3-[3-(2-morpholin-4-ylethoxy)phenyl]-5-sulfanylidene-1H-1,2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7ZN
NameName: 2-[2-[3-[3-(2-morpholin-4-ylethoxy)phenyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic acid
Synonyms: 2-[2-[3-(3-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic acid

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Chemical information

Composition
Formula: C23H26N4O4S / Number of atoms: 58 / Formula weight: 454.542 / Formal charge: 0
Others

7pp0

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7ZN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7PP0
History
Create componentSep 20, 2021
Initial releaseMar 16, 2022
Modify descriptorAug 22, 2022
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 3.385OC(=O)c1ccccc1CCN2C(=S)NN=C2c3cccc(OCCN4CCOCC4)c3
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CCN2C(=NNC2=S)c3cccc(c3)OCCN4CCOCC4)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1ccccc1CCN2C(=S)NN=C2c3cccc(OCCN4CCOCC4)c3
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CCN2C(=NNC2=S)c3cccc(c3)OCCN4CCOCC4)C(=O)O

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InChI

InChI 1.06InChI=1S/C23H26N4O4S/c28-22(29)20-7-2-1-4-17(20)8-9-27-21(24-25-23(27)32)18-5-3-6-19(16-18)31-15-12-26-10-13-30-14-11-26/h1-7,16H,8-15H2,(H,25,32)(H,28,29)

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InChIKey

InChI 1.06ZBUBAKYGXCFNIB-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7pp0:
Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in complex with compound 28 (JMV-7038)

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