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- ChemComp-6S3: 4-chloranyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6S3
NameName: 4-chloranyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide

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Chemical information

Composition
Formula: C20H22ClN5O / Number of atoms: 49 / Formula weight: 383.875 / Formal charge: 0
Others

5kcx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6S3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KCX
History
Create componentJun 9, 2016
Initial releaseJul 19, 2017
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 3.385CN1CCN(CC1)c2ccc(cc2)c3cc4c(Cl)cc(nc4n3C)C(N)=O
OpenEye OEToolkits 2.0.5Cn1c(cc2c1nc(cc2Cl)C(=O)N)c3ccc(cc3)N4CCN(CC4)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)c2ccc(cc2)c3cc4c(Cl)cc(nc4n3C)C(N)=O
OpenEye OEToolkits 2.0.5Cn1c(cc2c1nc(cc2Cl)C(=O)N)c3ccc(cc3)N4CCN(CC4)C

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InChI

InChI 1.03InChI=1S/C20H22ClN5O/c1-24-7-9-26(10-8-24)14-5-3-13(4-6-14)18-11-15-16(21)12-17(19(22)27)23-20(15)25(18)2/h3-6,11-12H,7-10H2,1-2H3,(H2,22,27)

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InChIKey

InChI 1.03ZHUIPHDJCHSZFK-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.54-chloranyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridine-6-carboxamide

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PDB entries

Showing all 1 items

PDB-5kcx:
Pim-1 kinase in Complex with a Selective N-substituted 7-azaindole Inhibitor

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