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- ChemComp-IP7: N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: IP7
NameName: N~3~-[5-(1H-indol-6-yl)-2-(pyridin-2-ylmethoxy)benzyl]pyridine-2,3-diamine

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Chemical information

Composition
Formula: C26H23N5O / Number of atoms: 55 / Formula weight: 421.494 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: IP7 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJan 12, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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 10.04n1ccccc1COc4ccc(c2ccc3c(c2)ncc3)cc4CNc5cccnc5N
CACTVS 3.341Nc1ncccc1NCc2cc(ccc2OCc3ccccn3)c4ccc5cc[nH]c5c4
OpenEye OEToolkits 1.5.0c1ccnc(c1)COc2ccc(cc2CNc3cccnc3N)c4ccc5cc[nH]c5c4

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SMILES CANONICAL

CACTVS 3.341Nc1ncccc1NCc2cc(ccc2OCc3ccccn3)c4ccc5cc[nH]c5c4
OpenEye OEToolkits 1.5.0c1ccnc(c1)COc2ccc(cc2CNc3cccnc3N)c4ccc5cc[nH]c5c4

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InChI

InChI 1.03InChI=1S/C26H23N5O/c27-26-23(5-3-12-30-26)31-16-21-14-19(20-7-6-18-10-13-29-24(18)15-20)8-9-25(21)32-17-22-4-1-2-11-28-22/h1-15,29,31H,16-17H2,(H2,27,30)

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InChIKey

InChI 1.03KMBPJSHPAXOXBT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~3~-[5-(1H-indol-6-yl)-2-(pyridin-2-ylmethoxy)benzyl]pyridine-2,3-diamine
OpenEye OEToolkits 1.5.0N'-[[5-(1H-indol-6-yl)-2-(pyridin-2-ylmethoxy)phenyl]methyl]pyridine-2,3-diamine

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PDB entries

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PDB-2ohu:
X-ray crystal structure of beta secretase complexed with compound 8b

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