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- ChemComp-2NS: 7-(1H-benzimidazol-7-yl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2NS
NameName: 7-(1H-benzimidazol-7-yl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine

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Chemical information

Composition
Formula: C23H20N4O4 / Number of atoms: 51 / Formula weight: 416.429 / Formal charge: 0
Others

4nw6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2NS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NW6
History
Create componentDec 10, 2013
Initial releaseFeb 19, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01O(c1cc(cc(OC)c1OC)Nc2nc3cccc(c3o2)c5cccc4ncnc45)C
CACTVS 3.385COc1cc(Nc2oc3c(cccc3c4cccc5nc[nH]c45)n2)cc(OC)c1OC
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)OC)Nc2nc3cccc(c3o2)c4cccc5c4[nH]cn5

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SMILES CANONICAL

CACTVS 3.385COc1cc(Nc2oc3c(cccc3c4cccc5nc[nH]c45)n2)cc(OC)c1OC
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)OC)Nc2nc3cccc(c3o2)c4cccc5c4[nH]cn5

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InChI

InChI 1.03InChI=1S/C23H20N4O4/c1-28-18-10-13(11-19(29-2)22(18)30-3)26-23-27-17-9-5-7-15(21(17)31-23)14-6-4-8-16-20(14)25-12-24-16/h4-12H,1-3H3,(H,24,25)(H,26,27)

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InChIKey

InChI 1.03ZWUCWBYYVLQXEP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-(1H-benzimidazol-7-yl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine
OpenEye OEToolkits 1.7.67-(3H-benzimidazol-4-yl)-N-(3,4,5-trimethoxyphenyl)-1,3-benzoxazol-2-amine

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PDB entries

Showing all 1 items

PDB-4nw6:
Rsk2 N-terminal kinase in complex with 2-amino-7-substituted benzoxazole compound 27

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