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- ChemComp-Z63: [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-4-yl)m... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z63
NameName: [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-4-yl)methanone

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Chemical information

Composition
Formula: C12H12N4OS / Number of atoms: 30 / Formula weight: 260.315 / Formal charge: 0
Others

3r8z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Z63 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3R8Z
History
Create componentMar 25, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Initial releaseOct 26, 2012
External linksUniChem / ChemSpider / 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=C(c1sc(nc1N)NC\C=C)c2ccncc2
CACTVS 3.370Nc1nc(NCC=C)sc1C(=O)c2ccncc2
OpenEye OEToolkits 1.7.0C=CCNc1nc(c(s1)C(=O)c2ccncc2)N

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SMILES CANONICAL

CACTVS 3.370Nc1nc(NCC=C)sc1C(=O)c2ccncc2
OpenEye OEToolkits 1.7.0C=CCNc1nc(c(s1)C(=O)c2ccncc2)N

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InChI

InChI 1.03InChI=1S/C12H12N4OS/c1-2-5-15-12-16-11(13)10(18-12)9(17)8-3-6-14-7-4-8/h2-4,6-7H,1,5,13H2,(H,15,16)

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InChIKey

InChI 1.03JYLDWTJXERPEGH-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3r8z:
CDK2 in complex with inhibitor RC-1-136

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