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- ChemComp-NSC: N,N'-BIS(4-AMINO-2-METHYLQUINOLIN-6-YL)UREA -

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Basic information

EntryDatabase: PDB chemical components / ID: NSC
NameName: N,N'-bis(4-amino-2-methylquinolin-6-yl)urea

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Chemical information

Composition
Formula: C21H20N6O / Number of atoms: 48 / Formula weight: 372.423 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: NSC / Ideal coordinates details: Corina
History
Create componentJul 10, 2003
Modify descriptorJun 4, 2011
Other modificationJan 22, 2016
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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 12.01c2c1c(N)cc(C)nc1ccc2NC(=O)Nc4cc3c(N)cc(C)nc3cc4
CACTVS 3.385Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
OpenEye OEToolkits 1.7.6Cc1cc(c2cc(ccc2n1)NC(=O)Nc3ccc4c(c3)c(cc(n4)C)N)N

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SMILES CANONICAL

CACTVS 3.385Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
OpenEye OEToolkits 1.7.6Cc1cc(c2cc(ccc2n1)NC(=O)Nc3ccc4c(c3)c(cc(n4)C)N)N

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InChI

InChI 1.03InChI=1S/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)

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InChIKey

InChI 1.03HOUSDILKOJMENG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011,3-bis(4-amino-2-methylquinolin-6-yl)urea
OpenEye OEToolkits 1.7.61,3-bis(4-azanyl-2-methyl-quinolin-6-yl)urea

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PDB entries

Showing all 2 items

PDB-1pwp:
Crystal Structure of the Anthrax Lethal Factor complexed with Small Molecule Inhibitor NSC 12155

PDB-5cuq:
Identification and characterization of novel broad spectrum inhibitors of the flavivirus methyltransferase

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