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- ChemComp-S6L: 2-amino-N-[4-(2-amino-1-benzyl-3-cyano-indol-5-yl)oxyphenyl]acetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: S6L
NameName: 2-amino-N-[4-(2-amino-1-benzyl-3-cyano-indol-5-yl)oxyphenyl]acetamide

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Chemical information

Composition
Formula: C24H21N5O2 / Number of atoms: 52 / Formula weight: 411.456 / Formal charge: 0
Others

5ajw

Type: non-polymer / PDB classification: hetain / Three letter code: S6L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AJW
History
Create componentFeb 27, 2015
Initial releaseApr 22, 2015
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

CACTVS 3.385NCC(=O)Nc1ccc(Oc2ccc3n(Cc4ccccc4)c(N)c(C#N)c3c2)cc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)Cn2c3ccc(cc3c(c2N)C#N)Oc4ccc(cc4)NC(=O)CN

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SMILES CANONICAL

CACTVS 3.385NCC(=O)Nc1ccc(Oc2ccc3n(Cc4ccccc4)c(N)c(C#N)c3c2)cc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)Cn2c3ccc(cc3c(c2N)C#N)Oc4ccc(cc4)NC(=O)CN

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InChI

InChI 1.03InChI=1S/C24H21N5O2/c25-13-21-20-12-19(31-18-8-6-17(7-9-18)28-23(30)14-26)10-11-22(20)29(24(21)27)15-16-4-2-1-3-5-16/h1-12H,14-15,26-27H2,(H,28,30)

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InChIKey

InChI 1.03RVTAACJVJXEMFR-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.62-azanyl-N-[4-[2-azanyl-3-cyano-1-(phenylmethyl)indol-5-yl]oxyphenyl]ethanamide

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PDB entries

Showing all 1 items

PDB-5ajw:
Human PFKFB3 in complex with an indole inhibitor 2

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