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- ChemComp-BZ9: N-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: BZ9
NameName: N-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-1H-benzimidazol-2-amine

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Chemical information

Composition
Formula: C28H23N7O / Number of atoms: 59 / Formula weight: 473.529 / Formal charge: 0
Others

3da6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BZ9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DA6
History
Create componentMay 30, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 10.04n1ccc(nc1NC)c6cccnc6Oc3c2c(cccc2)c(cc3C)Nc5nc4ccccc4n5
CACTVS 3.341CNc1nccc(n1)c2cccnc2Oc3c(C)cc(Nc4[nH]c5ccccc5n4)c6ccccc36
OpenEye OEToolkits 1.5.0Cc1cc(c2ccccc2c1Oc3c(cccn3)c4ccnc(n4)NC)Nc5[nH]c6ccccc6n5

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SMILES CANONICAL

CACTVS 3.341CNc1nccc(n1)c2cccnc2Oc3c(C)cc(Nc4[nH]c5ccccc5n4)c6ccccc36
OpenEye OEToolkits 1.5.0Cc1cc(c2ccccc2c1Oc3c(cccn3)c4ccnc(n4)NC)Nc5[nH]c6ccccc6n5

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InChI

InChI 1.03InChI=1S/C28H23N7O/c1-17-16-24(35-28-33-22-11-5-6-12-23(22)34-28)18-8-3-4-9-19(18)25(17)36-26-20(10-7-14-30-26)21-13-15-31-27(29-2)32-21/h3-16H,1-2H3,(H,29,31,32)(H2,33,34,35)

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InChIKey

InChI 1.03JXKDTYDBDDKIPY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[3-methyl-4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-1H-benzimidazol-2-amine
OpenEye OEToolkits 1.5.0N-[3-methyl-4-[3-(2-methylaminopyrimidin-4-yl)pyridin-2-yl]oxy-naphthalen-1-yl]-1H-benzimidazol-2-amine

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PDB entries

Showing all 1 items

PDB-3da6:
Crystal Structure of human JNK3 complexed with N-(3-methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-1H-benzo[d]imidazol-2-amine

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