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- ChemComp-A56: 6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: A56
NameName: 6-(3-bromo-2-naphthyl)-1,3,5-triazine-2,4-diamine

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Chemical information

Composition
Formula: C13H10BrN5 / Number of atoms: 29 / Formula weight: 316.156 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: A56 / Ideal coordinates details: Corina
History
Create componentJun 27, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / DrugBank / 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 10.04Brc3c(c1nc(nc(n1)N)N)cc2ccccc2c3
CACTVS 3.341Nc1nc(N)nc(n1)c2cc3ccccc3cc2Br
OpenEye OEToolkits 1.5.0c1ccc2cc(c(cc2c1)c3nc(nc(n3)N)N)Br

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SMILES CANONICAL

CACTVS 3.341Nc1nc(N)nc(n1)c2cc3ccccc3cc2Br
OpenEye OEToolkits 1.5.0c1ccc2cc(c(cc2c1)c3nc(nc(n3)N)N)Br

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InChI

InChI 1.03InChI=1S/C13H10BrN5/c14-10-6-8-4-2-1-3-7(8)5-9(10)11-17-12(15)19-13(16)18-11/h1-6H,(H4,15,16,17,18,19)

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InChIKey

InChI 1.03RXSSKAZHCZWJPP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-(3-bromonaphthalen-2-yl)-1,3,5-triazine-2,4-diamine
OpenEye OEToolkits 1.5.06-(3-bromonaphthalen-2-yl)-1,3,5-triazine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-2qf6:
HSP90 complexed with A56322

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