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- ChemComp-5LP: 2-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]-4-methyl-benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 5LP
NameName: 2-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]-4-methyl-benzoic acid

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Chemical information

Composition
Formula: C15H14ClN3O3 / Number of atoms: 36 / Formula weight: 319.743 / Formal charge: 0
Others

5ec8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5LP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EC8
History
Create componentOct 20, 2015
Initial releaseOct 26, 2016
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 3.385Cc1ccc(C(O)=O)c(NC(=O)Nc2ccc(Cl)cc2N)c1
OpenEye OEToolkits 2.0.4Cc1ccc(c(c1)NC(=O)Nc2ccc(cc2N)Cl)C(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(C(O)=O)c(NC(=O)Nc2ccc(Cl)cc2N)c1
OpenEye OEToolkits 2.0.4Cc1ccc(c(c1)NC(=O)Nc2ccc(cc2N)Cl)C(=O)O

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InChI

InChI 1.03InChI=1S/C15H14ClN3O3/c1-8-2-4-10(14(20)21)13(6-8)19-15(22)18-12-5-3-9(16)7-11(12)17/h2-7H,17H2,1H3,(H,20,21)(H2,18,19,22)

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InChIKey

InChI 1.03OVROHYZIQZOIGO-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.42-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]-4-methyl-benzoic acid

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PDB entries

Showing all 1 items

PDB-5ec8:
DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-ADENOSYL METHIONINE AND COMPOUND BF175

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