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- ChemComp-IE8: 5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-pyrrolo[2,3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: IE8
NameName: 5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine

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Chemical information

Composition
Formula: C24H20N4O2 / Number of atoms: 50 / Formula weight: 396.441 / Formal charge: 0
Others

4bid

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IE8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BID
History
Create componentApr 10, 2013
Initial releaseJul 3, 2013
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 12.01n2cc(OC(c1ccccc1)CN)cc(c2c3ccoc3)c5c4cccnc4nc5
CACTVS 3.370NC[CH](Oc1cnc(c2cocc2)c(c1)c3c[nH]c4ncccc34)c5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(CN)Oc2cc(c(nc2)c3ccoc3)c4c[nH]c5c4cccn5

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SMILES CANONICAL

CACTVS 3.370NC[C@H](Oc1cnc(c2cocc2)c(c1)c3c[nH]c4ncccc34)c5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@H](CN)Oc2cc(c(nc2)c3ccoc3)c4c[nH]c5c4cccn5

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InChI

InChI 1.03InChI=1S/C24H20N4O2/c25-12-22(16-5-2-1-3-6-16)30-18-11-20(23(27-13-18)17-8-10-29-15-17)21-14-28-24-19(21)7-4-9-26-24/h1-11,13-15,22H,12,25H2,(H,26,28)/t22-/m0/s1

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InChIKey

InChI 1.03GQBPIQNQRCHGPJ-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-{[6-(furan-3-yl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-3-yl]oxy}-2-phenylethanamine
OpenEye OEToolkits 1.7.6(2R)-2-[6-(furan-3-yl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-3-yl]oxy-2-phenyl-ethanamine

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PDB entries

Showing all 1 items

PDB-4bid:
Crystal Structures of Ask1-inhibitor Complexes

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