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- ChemComp-WI4: N-(2-chlorophenyl)-4-pyrrol-1-yl-1,3,5-triazin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: WI4
NameName: N-(2-chlorophenyl)-4-pyrrol-1-yl-1,3,5-triazin-2-amine

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Chemical information

Composition
Formula: C13H10ClN5 / Number of atoms: 29 / Formula weight: 271.705 / Formal charge: 0
Others

4bo5

Type: non-polymer / PDB classification: HETAIN / Three letter code: WI4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BO5
History
Create componentMay 18, 2013
Other modificationMay 30, 2013
Other modificationMay 31, 2013
Initial releaseSep 18, 2013
External linksUniChem / ChemSpider / ChEBI / ChEMBL / PubChem / SureChEMBL / 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

ACDLabs 12.01Clc1ccccc1Nc2ncnc(n2)n3cccc3
CACTVS 3.370Clc1ccccc1Nc2ncnc(n2)n3cccc3
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Nc2ncnc(n2)n3cccc3)Cl

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SMILES CANONICAL

CACTVS 3.370Clc1ccccc1Nc2ncnc(n2)n3cccc3
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Nc2ncnc(n2)n3cccc3)Cl

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InChI

InChI 1.03InChI=1S/C13H10ClN5/c14-10-5-1-2-6-11(10)17-12-15-9-16-13(18-12)19-7-3-4-8-19/h1-9H,(H,15,16,17,18)

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InChIKey

InChI 1.03OQHYTNFJMHVUCY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2-chlorophenyl)-4-(1H-pyrrol-1-yl)-1,3,5-triazin-2-amine
OpenEye OEToolkits 1.7.6N-(2-chlorophenyl)-4-pyrrol-1-yl-1,3,5-triazin-2-amine

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PDB entries

Showing all 1 items

PDB-4bo5:
Crystal structure of 3-oxoacyl-(acyl-carrier-protein) reductase (FabG) from Pseudomonas aeruginosa in complex with N-(2-chlorophenyl)-4- pyrrol-1-yl-1,3,5-triazin-2-amine at 2.6A resolution

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