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- ChemComp-GBM: 5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: GBM
NameName: 5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide
Synonyms: Glibenclamide; Glyburide
Commentmedication*YM

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Chemical information

Composition
Formula: C23H28ClN3O5S / Number of atoms: 61 / Formula weight: 494.004 / Formal charge: 0
Others

4yvp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: GBM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YVP
History
Create componentApr 3, 2015
Initial releaseNov 25, 2015
Modify synonymsMar 28, 2016
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / 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 12.01O=C(NC1CCCCC1)NS(=O)(=O)c3ccc(CCNC(=O)c2c(OC)ccc(Cl)c2)cc3
CACTVS 3.385COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)[S](=O)(=O)NC(=O)NC3CCCCC3
OpenEye OEToolkits 1.9.2COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl

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SMILES CANONICAL

CACTVS 3.385COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)[S](=O)(=O)NC(=O)NC3CCCCC3
OpenEye OEToolkits 1.9.2COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl

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InChI

InChI 1.03InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)

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InChIKey

InChI 1.03ZNNLBTZKUZBEKO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-chloro-N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide
OpenEye OEToolkits 1.9.25-chloranyl-N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-2-methoxy-benzamide

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