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- ChemComp-T2O: 4-(4-chlorophenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole... -

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Basic information

EntryDatabase: PDB chemical components / ID: T2O
NameName: 4-(4-chlorophenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide

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Chemical information

Composition
Formula: C19H17ClN2O3S / Number of atoms: 43 / Formula weight: 388.868 / Formal charge: 0
Others

8c1f

Type: non-polymer / PDB classification: HETAIN / Three letter code: T2O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8C1F
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 3.385Cc1c2[nH]ccc2c(cc1C(=O)N[S](=O)(=O)C3CC3)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7Cc1c(cc(c2c1[nH]cc2)c3ccc(cc3)Cl)C(=O)NS(=O)(=O)C4CC4

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SMILES CANONICAL

CACTVS 3.385Cc1c2[nH]ccc2c(cc1C(=O)N[S](=O)(=O)C3CC3)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.7Cc1c(cc(c2c1[nH]cc2)c3ccc(cc3)Cl)C(=O)NS(=O)(=O)C4CC4

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InChI

InChI 1.06InChI=1S/C19H17ClN2O3S/c1-11-16(19(23)22-26(24,25)14-6-7-14)10-17(15-8-9-21-18(11)15)12-2-4-13(20)5-3-12/h2-5,8-10,14,21H,6-7H2,1H3,(H,22,23)

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InChIKey

InChI 1.06ANQYGKVLKNBYFQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8c1f:
Aurora A kinase in complex with TPX2-inhibitor 6

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