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- ChemComp-351: 1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 351
NameName: 1-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea

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Chemical information

Composition
Formula: C33H27N5O2 / Number of atoms: 67 / Formula weight: 525.6 / Formal charge: 0
Others

3eta

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 351 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ETA
History
Create componentOct 16, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEBI / 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 10.04O=C(Nc2ccccc2Oc1ccccc1)Nc6cccc(c4c3cc(cnc3nc4)c5ccc(cc5)CN)c6
CACTVS 3.341NCc1ccc(cc1)c2cnc3[nH]cc(c4cccc(NC(=O)Nc5ccccc5Oc6ccccc6)c4)c3c2
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2ccccc2NC(=O)Nc3cccc(c3)c4c[nH]c5c4cc(cn5)c6ccc(cc6)CN

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SMILES CANONICAL

CACTVS 3.341NCc1ccc(cc1)c2cnc3[nH]cc(c4cccc(NC(=O)Nc5ccccc5Oc6ccccc6)c4)c3c2
OpenEye OEToolkits 1.5.0c1ccc(cc1)Oc2ccccc2NC(=O)Nc3cccc(c3)c4c[nH]c5c4cc(cn5)c6ccc(cc6)CN

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InChI

InChI 1.03InChI=1S/C33H27N5O2/c34-19-22-13-15-23(16-14-22)25-18-28-29(21-36-32(28)35-20-25)24-7-6-8-26(17-24)37-33(39)38-30-11-4-5-12-31(30)40-27-9-2-1-3-10-27/h1-18,20-21H,19,34H2,(H,35,36)(H2,37,38,39)

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InChIKey

InChI 1.03KSTUYVHCHCYOAB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(3-{5-[4-(aminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}phenyl)-3-(2-phenoxyphenyl)urea
OpenEye OEToolkits 1.5.01-[3-[5-[4-(aminomethyl)phenyl]-1H-pyrrolo[5,4-b]pyridin-3-yl]phenyl]-3-(2-phenoxyphenyl)urea

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PDB entries

Showing all 1 items

PDB-3eta:
Kinase domain of insulin receptor complexed with a pyrrolo pyridine inhibitor

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