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- ChemComp-T3I: 4-(4-chlorophenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole... -

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Basic information

EntryDatabase: PDB chemical components / ID: T3I
NameName: 4-(4-chlorophenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide

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Chemical information

Composition
Formula: C18H18ClN3O3S / Number of atoms: 44 / Formula weight: 391.872 / Formal charge: 0
Others

8c1g

Type: non-polymer / PDB classification: HETAIN / Three letter code: T3I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8C1G
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)cc2)c3cc[nH]c3c1C
OpenEye OEToolkits 2.0.7Cc1c(cc(c2c1[nH]cc2)c3ccc(cc3)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)cc2)c3cc[nH]c3c1C
OpenEye OEToolkits 2.0.7Cc1c(cc(c2c1[nH]cc2)c3ccc(cc3)Cl)C(=O)NS(=O)(=O)N(C)C

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InChI

InChI 1.06InChI=1S/C18H18ClN3O3S/c1-11-15(18(23)21-26(24,25)22(2)3)10-16(14-8-9-20-17(11)14)12-4-6-13(19)7-5-12/h4-10,20H,1-3H3,(H,21,23)

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InChIKey

InChI 1.06KVLWDVXAVQTEGW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8c1g:
Aurora A kinase in complex with TPX2-inhibitor 7

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