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- ChemComp-WCE: 3-CHLORO-BENZAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: WCE
NameName: 3-chloro-benzamide

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Chemical information

Composition
Formula: C7H6ClNO / Number of atoms: 16 / Formula weight: 155.582 / Formal charge: 0
Others

5afy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WCE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AFY
History
Create componentJan 27, 2015
Initial releaseAug 26, 2015
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

ACDLabs 12.01O=C(c1cc(Cl)ccc1)N
CACTVS 3.385NC(=O)c1cccc(Cl)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)C(=O)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1cccc(Cl)c1
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)C(=O)N

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InChI

InChI 1.03InChI=1S/C7H6ClNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)

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InChIKey

InChI 1.03MJTGQALMWUUPQM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-chlorobenzamide
OpenEye OEToolkits 1.7.63-chloranylbenzamide

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PDB entries

Showing all 3 items

PDB-5afy:
Thrombin in complex with 3-chloro-benzamide

PDB-7h94:
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z33546479 (CHIKV_MacB-x1371)

PDB-7hrf:
PanDDA analysis group deposition -- Crystal Structure of FatA in complex with Z33546479

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