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- ChemComp-KUS: (Z)-N-(4-chlorophenyl)-4-oxidanylidene-but-2-enamide -

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Basic information

EntryDatabase: PDB chemical components / ID: KUS
NameName: (Z)-N-(4-chlorophenyl)-4-oxidanylidene-but-2-enamide
Synonyms: N1-(4-chlorophenyl)-2-butenediamide (reacted form of)

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Chemical information

Composition
Formula: C10H8ClNO2 / Number of atoms: 22 / Formula weight: 209.629 / Formal charge: 0
Others

8a1n

Type: non-polymer / PDB classification: HETAIN / Three letter code: KUS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8A1N
History
Create componentJun 7, 2022
Modify synonymsJun 7, 2022
Modify descriptorAug 22, 2022
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / PubChem / 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 3.385Clc1ccc(NC(=O)C=CC=O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=O)C=CC=O)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(NC(=O)\C=C/C=O)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1NC(=O)/C=C\C=O)Cl

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InChI

InChI 1.06InChI=1S/C10H8ClNO2/c11-8-3-5-9(6-4-8)12-10(14)2-1-7-13/h1-7H,(H,12,14)/b2-1-

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InChIKey

InChI 1.06YTEPRIVNANIKQZ-UPHRSURJSA-N

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PDB entries

Showing all 1 items

PDB-8a1n:
Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with fumaryl amide analogue 13

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