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- ChemComp-ZZ4: 4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: ZZ4
NameName: 4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine
Synonyms: 4-(2,4-DICHLORO-PHEYL)-5-PHENYLAZO-PYRIMIDIN-2YLAMINE

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Chemical information

Composition
Formula: C16H11Cl2N5 / Number of atoms: 34 / Formula weight: 344.198 / Formal charge: 0
Others

2wi4

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZZ4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WI4
History
Create componentMay 8, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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 10.04Clc1ccc(c(Cl)c1)c3nc(ncc3/N=N/c2ccccc2)N
CACTVS 3.352Nc1ncc(N=Nc2ccccc2)c(n1)c3ccc(Cl)cc3Cl
OpenEye OEToolkits 1.6.1c1ccc(cc1)N=Nc2cnc(nc2c3ccc(cc3Cl)Cl)N

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SMILES CANONICAL

CACTVS 3.352Nc1ncc(N=Nc2ccccc2)c(n1)c3ccc(Cl)cc3Cl
OpenEye OEToolkits 1.6.1c1ccc(cc1)/N=N/c2cnc(nc2c3ccc(cc3Cl)Cl)N

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InChI

InChI 1.03InChI=1S/C16H11Cl2N5/c17-10-6-7-12(13(18)8-10)15-14(9-20-16(19)21-15)23-22-11-4-2-1-3-5-11/h1-9H,(H2,19,20,21)/b23-22+

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InChIKey

InChI 1.03UNJMNJFPEVJCQK-GHVJWSGMSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-(2,4-dichlorophenyl)-5-[(E)-phenyldiazenyl]pyrimidin-2-amine
OpenEye OEToolkits 1.6.14-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine

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PDB entries

Showing all 1 items

PDB-2wi4:
Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone

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