RCSB PDB - 50Z Ligand Summary Page

50Z

[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-2-yl)methanone

Created: 2011-05-16
Last modified:  2012-10-26

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Chemical Details

Formal Charge0
Atom Count30
Chiral Atom Count0
Bond Count31
Aromatic Bond Count11
2D diagram of 50Z

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Chemical Component Summary

Name[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-2-yl)methanone
Systematic Name (OpenEye OEToolkits)[4-azanyl-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-pyridin-2-yl-methanone
FormulaC12 H12 N4 O S
Molecular Weight260.315
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(c1sc(nc1N)NC\C=C)c2ncccc2
SMILESCACTVS3.370Nc1nc(NCC=C)sc1C(=O)c2ccccn2
SMILESOpenEye OEToolkits1.7.2C=CCNc1nc(c(s1)C(=O)c2ccccn2)N
Canonical SMILESCACTVS3.370 Nc1nc(NCC=C)sc1C(=O)c2ccccn2
Canonical SMILESOpenEye OEToolkits1.7.2 C=CCNc1nc(c(s1)C(=O)c2ccccn2)N
InChIInChI1.03 InChI=1S/C12H12N4OS/c1-2-6-15-12-16-11(13)10(18-12)9(17)8-5-3-4-7-14-8/h2-5,7H,1,6,13H2,(H,15,16)
InChIKeyInChI1.03 UJHTWFHWKSDNFF-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 73351926
ChEMBL CHEMBL2377857