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- ChemComp-GJO: 4-(3-acetamidophenyl)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indo... -

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Basic information

EntryDatabase: PDB chemical components / ID: GJO
NameName: 4-(3-acetamidophenyl)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide

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Chemical information

Composition
Formula: C24H20N4O7S / Number of atoms: 56 / Formula weight: 508.503 / Formal charge: 0
Others

7cvn

Type: non-polymer / PDB classification: HETAIN / Three letter code: GJO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7CVN
History
Create componentAug 31, 2020
Initial releaseSep 23, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)NC(=O)c2[nH]c3c(c2)c(ccc3[N+]([O-])=O)c4cccc(NC(C)=O)c4
OpenEye OEToolkits 2.0.7CC(=O)Nc1cccc(c1)c2ccc(c3c2cc([nH]3)C(=O)NS(=O)(=O)c4ccc(cc4)OC)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)NC(=O)c2[nH]c3c(c2)c(ccc3[N+]([O-])=O)c4cccc(NC(C)=O)c4
OpenEye OEToolkits 2.0.7CC(=O)Nc1cccc(c1)c2ccc(c3c2cc([nH]3)C(=O)NS(=O)(=O)c4ccc(cc4)OC)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C24H20N4O7S/c1-14(29)25-16-5-3-4-15(12-16)19-10-11-22(28(31)32)23-20(19)13-21(26-23)24(30)27-36(33,34)18-8-6-17(35-2)7-9-18/h3-13,26H,1-2H3,(H,25,29)(H,27,30)

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InChIKey

InChI 1.03NWBVAQWYAKYBIW-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7cvn:
The N-arylsulfonyl-indole-2-carboxamide-based inhibitors against fructose-1,6-bisphosphatase

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