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- ChemComp-KN9: N-[2-[[[3-(4'-Chlorophenyl)-2-propenyl]methylamino]methyl]phenyl]... -

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Basic information

EntryDatabase: PDB chemical components / ID: KN9
NameName: N-[2-[[[3-(4'-Chlorophenyl)-2-propenyl]methylamino]methyl]phenyl]-N-(2-hydroxyethyl)-4'-methoxybenzenesulfonamide
Synonyms: N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzene-1-sulfonamide

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Chemical information

Composition
Formula: C26H29ClN2O4S / Number of atoms: 63 / Formula weight: 501.037 / Formal charge: 0
Others

6m7h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KN9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6M7H
History
Create componentAug 21, 2018
Modify formulaMay 6, 2019
Modify descriptorMay 7, 2019
Initial releaseAug 28, 2019
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01CN(Cc1ccccc1N(CCO)S(c2ccc(OC)cc2)(=O)=O)C\C=C\c3ccc(cc3)Cl
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CCO)c2ccccc2CN(C)CC=Cc3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7CN(CC=Cc1ccc(cc1)Cl)Cc2ccccc2N(CCO)S(=O)(=O)c3ccc(cc3)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CCO)c2ccccc2CN(C)C\C=C\c3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7CN(C/C=C/c1ccc(cc1)Cl)Cc2ccccc2N(CCO)S(=O)(=O)c3ccc(cc3)OC

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InChI

InChI 1.03InChI=1S/C26H29ClN2O4S/c1-28(17-5-6-21-9-11-23(27)12-10-21)20-22-7-3-4-8-26(22)29(18-19-30)34(31,32)25-15-13-24(33-2)14-16-25/h3-16,30H,17-20H2,1-2H3/b6-5+

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InChIKey

InChI 1.03LLLQTDSSHZREGW-AATRIKPKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-({[(2E)-3-(4-chlorophenyl)prop-2-en-1-yl](methyl)amino}methyl)phenyl]-N-(2-hydroxyethyl)-4-methoxybenzene-1-sulfonamide
OpenEye OEToolkits 2.0.7~{N}-[2-[[[(~{E})-3-(4-chlorophenyl)prop-2-enyl]-methyl-amino]methyl]phenyl]-~{N}-(2-hydroxyethyl)-4-methoxy-benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-6m7h:
Structure of calmodulin with KN93

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