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- ChemComp-S40: 3-[(4-cyclopropylphenyl)sulfonylamino]-4-methyl-N-(pyridin-3-ylme... -

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Basic information

EntryDatabase: PDB chemical components / ID: S40
NameName: 3-[(4-cyclopropylphenyl)sulfonylamino]-4-methyl-N-(pyridin-3-ylmethyl)benzamide

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Chemical information

Composition
Formula: C23H23N3O3S / Number of atoms: 53 / Formula weight: 421.512 / Formal charge: 0
Others

6ls4

Type: non-polymer / PDB classification: HETAIN / Three letter code: S40 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LS4
History
Create componentJan 21, 2020
Initial releaseJan 20, 2021
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 3.385Cc1ccc(cc1N[S](=O)(=O)c2ccc(cc2)C3CC3)C(=O)NCc4cccnc4
OpenEye OEToolkits 2.0.7Cc1ccc(cc1NS(=O)(=O)c2ccc(cc2)C3CC3)C(=O)NCc4cccnc4

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(cc1N[S](=O)(=O)c2ccc(cc2)C3CC3)C(=O)NCc4cccnc4
OpenEye OEToolkits 2.0.7Cc1ccc(cc1NS(=O)(=O)c2ccc(cc2)C3CC3)C(=O)NCc4cccnc4

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InChI

InChI 1.03InChI=1S/C23H23N3O3S/c1-16-4-5-20(23(27)25-15-17-3-2-12-24-14-17)13-22(16)26-30(28,29)21-10-8-19(9-11-21)18-6-7-18/h2-5,8-14,18,26H,6-7,15H2,1H3,(H,25,27)

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InChIKey

InChI 1.03OERUFYZMSORITQ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6ls4:
A novel anti-tumor agent S-40 in complex with tubulin

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