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- ChemComp-AYS: 2-[(4-chlorophenyl)amino]benzamide -

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Basic information

EntryDatabase: PDB chemical components / ID: AYS
NameName: 2-[(4-chlorophenyl)amino]benzamide

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Chemical information

Composition
Formula: C13H11ClN2O / Number of atoms: 28 / Formula weight: 246.692 / Formal charge: 0
Others

5q1z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AYS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Q1Z
History
Create componentJul 28, 2017
Initial releaseAug 8, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / 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 3.385NC(=O)c1ccccc1Nc2ccc(Cl)cc2
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(=O)N)Nc2ccc(cc2)Cl

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SMILES CANONICAL

CACTVS 3.385NC(=O)c1ccccc1Nc2ccc(Cl)cc2
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(=O)N)Nc2ccc(cc2)Cl

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InChI

InChI 1.03InChI=1S/C13H11ClN2O/c14-9-5-7-10(8-6-9)16-12-4-2-1-3-11(12)13(15)17/h1-8,16H,(H2,15,17)

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InChIKey

InChI 1.03NHAYLAZTTIMSEA-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[(4-chlorophenyl)amino]benzamide

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PDB entries

Showing all 2 items

PDB-5q1z:
PanDDA analysis group deposition -- Crystal Structure of DCLRE1A in complex with FMOPL000150a

PDB-5r9z:
PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13502a in complex with MAP kinase p38-alpha

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