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- ChemComp-35H: N-{4-[(1S)-1,2-dihydroxyethyl]benzyl}-N-methyl-4-(phenylsulfamoyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 35H
NameName: N-{4-[(1S)-1,2-dihydroxyethyl]benzyl}-N-methyl-4-(phenylsulfamoyl)benzamide

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Chemical information

Composition
Formula: C23H24N2O5S / Number of atoms: 55 / Formula weight: 440.512 / Formal charge: 0
Others

4tpt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 35H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TPT
History
Create componentJun 18, 2014
Modify descriptorSep 5, 2014
Initial releaseOct 22, 2014
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

ACDLabs 12.01O=S(=O)(Nc1ccccc1)c3ccc(C(=O)N(Cc2ccc(cc2)C(O)CO)C)cc3
CACTVS 3.385CN(Cc1ccc(cc1)[CH](O)CO)C(=O)c2ccc(cc2)[S](=O)(=O)Nc3ccccc3
OpenEye OEToolkits 1.9.2CN(Cc1ccc(cc1)C(CO)O)C(=O)c2ccc(cc2)S(=O)(=O)Nc3ccccc3

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SMILES CANONICAL

CACTVS 3.385CN(Cc1ccc(cc1)[C@H](O)CO)C(=O)c2ccc(cc2)[S](=O)(=O)Nc3ccccc3
OpenEye OEToolkits 1.9.2CN(Cc1ccc(cc1)[C@@H](CO)O)C(=O)c2ccc(cc2)S(=O)(=O)Nc3ccccc3

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InChI

InChI 1.03InChI=1S/C23H24N2O5S/c1-25(15-17-7-9-18(10-8-17)22(27)16-26)23(28)19-11-13-21(14-12-19)31(29,30)24-20-5-3-2-4-6-20/h2-14,22,24,26-27H,15-16H2,1H3/t22-/m1/s1

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InChIKey

InChI 1.03LJBXWGVECYNLLM-JOCHJYFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[(1S)-1,2-dihydroxyethyl]benzyl}-N-methyl-4-(phenylsulfamoyl)benzamide
OpenEye OEToolkits 1.9.2N-[[4-[(1S)-1,2-bis(oxidanyl)ethyl]phenyl]methyl]-N-methyl-4-(phenylsulfamoyl)benzamide

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PDB entries

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PDB-4tpt:
Crystal Structure of the Human LIMK2 Kinase Domain In Complex With a Non-ATP Competitive Inhibitor

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