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- ChemComp-D9H: 4-({4-chloro-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)b... -

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Basic information

EntryDatabase: PDB chemical components / ID: D9H
NameName: 4-({4-chloro-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonamide

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Chemical information

Composition
Formula: C11H13ClN6O3S / Number of atoms: 35 / Formula weight: 344.777 / Formal charge: 0
Others

3mmf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: D9H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MMF
History
Create componentApr 21, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01Clc1nc(nc(n1)NCCO)Nc2ccc(cc2)S(=O)(=O)N
CACTVS 3.370N[S](=O)(=O)c1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1
OpenEye OEToolkits 1.7.0c1cc(ccc1Nc2nc(nc(n2)Cl)NCCO)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.370N[S](=O)(=O)c1ccc(Nc2nc(Cl)nc(NCCO)n2)cc1
OpenEye OEToolkits 1.7.0c1cc(ccc1Nc2nc(nc(n2)Cl)NCCO)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C11H13ClN6O3S/c12-9-16-10(14-5-6-19)18-11(17-9)15-7-1-3-8(4-2-7)22(13,20)21/h1-4,19H,5-6H2,(H2,13,20,21)(H2,14,15,16,17,18)

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InChIKey

InChI 1.03QZIFPRRIFLBFHT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-({4-chloro-6-[(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)benzenesulfonamide
OpenEye OEToolkits 1.7.04-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-3mmf:
Crystal structure of human carbonic anhydrase II in complex with a 1,3,5-triazine-substituted benzenesulfonamide inhibitor

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