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- ChemComp-X40: 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benze... -

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Basic information

EntryDatabase: PDB chemical components / ID: X40
NameName: 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide

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Chemical information

Composition
Formula: C15H13N5O3S2 / Number of atoms: 38 / Formula weight: 375.425 / Formal charge: 0
Others

3qu0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: X40 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QU0
History
Create componentFeb 25, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Initial releaseOct 26, 2012
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 12.01O=S(=O)(N)c3ccc(Nc1nc(c(s1)C(=O)c2cccnc2)N)cc3
CACTVS 3.370Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3cccnc3
OpenEye OEToolkits 1.7.0c1cc(cnc1)C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N

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SMILES CANONICAL

CACTVS 3.370Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3cccnc3
OpenEye OEToolkits 1.7.0c1cc(cnc1)C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N

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InChI

InChI 1.03InChI=1S/C15H13N5O3S2/c16-14-13(12(21)9-2-1-7-18-8-9)24-15(20-14)19-10-3-5-11(6-4-10)25(17,22)23/h1-8H,16H2,(H,19,20)(H2,17,22,23)

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InChIKey

InChI 1.03ZDFKJVWFYGHALK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
OpenEye OEToolkits 1.7.04-[(4-azanyl-5-pyridin-3-ylcarbonyl-1,3-thiazol-2-yl)amino]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-3qu0:
CDK2 in complex with inhibitor RC-2-38

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