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- ChemComp-3O0: {4-amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3-nitropheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3O0
NameName: {4-amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3-nitrophenyl)methanone

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Chemical information

Composition
Formula: C16H11ClN4O3S / Number of atoms: 36 / Formula weight: 374.802 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3O0 / Ideal coordinates details: Corina
History
Create componentJul 20, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / 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 12.01[O-][N+](=O)c1cccc(c1)C(=O)c2sc(nc2N)Nc3ccc(Cl)cc3
CACTVS 3.370Nc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c3cccc(c3)[N+]([O-])=O
OpenEye OEToolkits 1.7.0c1cc(cc(c1)[N+](=O)[O-])C(=O)c2c(nc(s2)Nc3ccc(cc3)Cl)N

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SMILES CANONICAL

CACTVS 3.370Nc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c3cccc(c3)[N+]([O-])=O
OpenEye OEToolkits 1.7.0c1cc(cc(c1)[N+](=O)[O-])C(=O)c2c(nc(s2)Nc3ccc(cc3)Cl)N

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InChI

InChI 1.03InChI=1S/C16H11ClN4O3S/c17-10-4-6-11(7-5-10)19-16-20-15(18)14(25-16)13(22)9-2-1-3-12(8-9)21(23)24/h1-8H,18H2,(H,19,20)

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InChIKey

InChI 1.03YQRVBHMYUSGXHL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{4-amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3-nitrophenyl)methanone
OpenEye OEToolkits 1.7.0[4-azanyl-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl]-(3-nitrophenyl)methanone

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PDB entries

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PDB-3o0g:
Crystal Structure of Cdk5:p25 in complex with an ATP analogue

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