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- ChemComp-21Z: 3-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesulfonamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 21Z
NameName: 3-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesulfonamide

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Chemical information

Composition
Formula: C16H14N4O3S2 / Number of atoms: 39 / Formula weight: 374.437 / Formal charge: 0
Others

3rni

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 21Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RNI
History
Create componentApr 25, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Initial releaseOct 26, 2012
External linksUniChem / ChemSpider / 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 12.01O=S(=O)(c3cc(Nc1nc(c(s1)C(=O)c2ccccc2)N)ccc3)N
CACTVS 3.370Nc1nc(Nc2cccc(c2)[S](N)(=O)=O)sc1C(=O)c3ccccc3
OpenEye OEToolkits 1.7.2c1ccc(cc1)C(=O)c2c(nc(s2)Nc3cccc(c3)S(=O)(=O)N)N

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SMILES CANONICAL

CACTVS 3.370Nc1nc(Nc2cccc(c2)[S](N)(=O)=O)sc1C(=O)c3ccccc3
OpenEye OEToolkits 1.7.2c1ccc(cc1)C(=O)c2c(nc(s2)Nc3cccc(c3)S(=O)(=O)N)N

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InChI

InChI 1.03InChI=1S/C16H14N4O3S2/c17-15-14(13(21)10-5-2-1-3-6-10)24-16(20-15)19-11-7-4-8-12(9-11)25(18,22)23/h1-9H,17H2,(H,19,20)(H2,18,22,23)

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InChIKey

InChI 1.03HEKMYKTWCKGDFA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
OpenEye OEToolkits 1.7.23-[[4-azanyl-5-(phenylcarbonyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-3rni:
CDK2 in complex with inhibitor RC-3-86

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