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- ChemComp-T3U: 4-(4-chloranyl-3-pyrazin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: T3U
NameName: 4-(4-chloranyl-3-pyrazin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide

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Chemical information

Composition
Formula: C22H20ClN5O4S / Number of atoms: 53 / Formula weight: 485.943 / Formal charge: 0
Others

8c1h

Type: non-polymer / PDB classification: HETAIN / Three letter code: T3U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8C1H
History
Create componentDec 20, 2022
Initial releaseJan 10, 2024
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CN(C)[S](=O)(=O)NC(=O)c1cc(c2ccc(Cl)c(Oc3cnccn3)c2)c4cc[nH]c4c1C
OpenEye OEToolkits 2.0.7Cc1c(cc(c2c1[nH]cc2)c3ccc(c(c3)Oc4cnccn4)Cl)C(=O)NS(=O)(=O)N(C)C

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SMILES CANONICAL

CACTVS 3.385CN(C)[S](=O)(=O)NC(=O)c1cc(c2ccc(Cl)c(Oc3cnccn3)c2)c4cc[nH]c4c1C
OpenEye OEToolkits 2.0.7Cc1c(cc(c2c1[nH]cc2)c3ccc(c(c3)Oc4cnccn4)Cl)C(=O)NS(=O)(=O)N(C)C

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InChI

InChI 1.06InChI=1S/C22H20ClN5O4S/c1-13-16(22(29)27-33(30,31)28(2)3)11-17(15-6-7-26-21(13)15)14-4-5-18(23)19(10-14)32-20-12-24-8-9-25-20/h4-12,26H,1-3H3,(H,27,29)

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InChIKey

InChI 1.06ZCEDSBRRQLSVCI-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8c1h:
Aurora A kinase in complex with TPX2-inhibitor 8

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