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- ChemComp-AK6: 4-methoxy-N-phenyl-3-({3-[(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)su... -

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Basic information

EntryDatabase: PDB chemical components / ID: AK6
NameName: 4-methoxy-N-phenyl-3-({3-[(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)sulfanyl]propanoyl}amino)benzamide

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Chemical information

Composition
Formula: C25H24N4O3S / Number of atoms: 57 / Formula weight: 460.548 / Formal charge: 0
Others

3dj6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AK6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DJ6
History
Create componentJun 24, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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(Nc1ccccc1)c2cc(c(OC)cc2)NC(=O)CCSCc3cc4c(nc3)ncc4
CACTVS 3.341COc1ccc(cc1NC(=O)CCSCc2cnc3[nH]ccc3c2)C(=O)Nc4ccccc4
OpenEye OEToolkits 1.5.0COc1ccc(cc1NC(=O)CCSCc2cc3cc[nH]c3nc2)C(=O)Nc4ccccc4

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SMILES CANONICAL

CACTVS 3.341COc1ccc(cc1NC(=O)CCSCc2cnc3[nH]ccc3c2)C(=O)Nc4ccccc4
OpenEye OEToolkits 1.5.0COc1ccc(cc1NC(=O)CCSCc2cc3cc[nH]c3nc2)C(=O)Nc4ccccc4

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InChI

InChI 1.03InChI=1S/C25H24N4O3S/c1-32-22-8-7-19(25(31)28-20-5-3-2-4-6-20)14-21(22)29-23(30)10-12-33-16-17-13-18-9-11-26-24(18)27-15-17/h2-9,11,13-15H,10,12,16H2,1H3,(H,26,27)(H,28,31)(H,29,30)

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InChIKey

InChI 1.03NNMDRKWRQGOYCR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-methoxy-N-phenyl-3-({3-[(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)sulfanyl]propanoyl}amino)benzamide
OpenEye OEToolkits 1.5.04-methoxy-N-phenyl-3-[3-(1H-pyrrolo[3,2-e]pyridin-5-ylmethylsulfanyl)propanoylamino]benzamide

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PDB entries

Showing all 1 items

PDB-3dj6:
Crystal structure of the mouse Aurora-A catalytic domain (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with Compound 823.

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