Z62

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

Created:	2011-03-25
Last modified:	2012-10-26

Find Related PDB Entry
1 entries where Z62 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	33
Chiral Atom Count	0
Bond Count	34
Aromatic Bond Count	11

2D diagram of Z62

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone
Systematic Name (OpenEye OEToolkits)	[4-azanyl-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-(3-nitrophenyl)methanone
Formula	C₁₃ H₁₂ N₄ O₃ S
Molecular Weight	304.324
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c1cccc(c1)C(=O)c2sc(nc2N)NC\C=C
SMILES	CACTVS	3.370	Nc1nc(NCC=C)sc1C(=O)c2cccc(c2)[N+]([O-])=O
SMILES	OpenEye OEToolkits	1.7.0	C=CCNc1nc(c(s1)C(=O)c2cccc(c2)[N+](=O)[O-])N
Canonical SMILES	CACTVS	3.370	Nc1nc(NCC=C)sc1C(=O)c2cccc(c2)[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	C=CCNc1nc(c(s1)C(=O)c2cccc(c2)[N+](=O)[O-])N
InChI	InChI	1.03	InChI=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)
InChIKey	InChI	1.03	LDOOUPSIRAPDLT-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	4343210
ChEMBL	CHEMBL2377863

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.