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- ChemComp-Z62: [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](3-nitrophenyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z62
NameName: [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone

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Chemical information

Composition
Formula: C13H12N4O3S / Number of atoms: 33 / Formula weight: 304.324 / Formal charge: 0
Others

3r8v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Z62 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3R8V
History
Create componentMar 25, 2011
Modify descriptorJun 4, 2011
Initial releaseOct 26, 2012
External linksUniChem / ChemSpider / 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)NC\C=C
CACTVS 3.370Nc1nc(NCC=C)sc1C(=O)c2cccc(c2)[N+]([O-])=O
OpenEye OEToolkits 1.7.0C=CCNc1nc(c(s1)C(=O)c2cccc(c2)[N+](=O)[O-])N

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SMILES CANONICAL

CACTVS 3.370Nc1nc(NCC=C)sc1C(=O)c2cccc(c2)[N+]([O-])=O
OpenEye OEToolkits 1.7.0C=CCNc1nc(c(s1)C(=O)c2cccc(c2)[N+](=O)[O-])N

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InChI

InChI 1.03InChI=1S/C13H12N4O3S/c1-2-6-15-13-16-12(14)11(21-13)10(18)8-4-3-5-9(7-8)17(19)20/h2-5,7H,1,6,14H2,(H,15,16)

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InChIKey

InChI 1.03LDOOUPSIRAPDLT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone
OpenEye OEToolkits 1.7.0[4-azanyl-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-(3-nitrophenyl)methanone

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PDB entries

Showing all 1 items

PDB-3r8v:
CDK2 in complex with inhibitor RC-1-135

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