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Summary Geometry Related PDB entries

Z62

Summary

Name:	[4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone
Formula:	C13 H12 N4 O3 S
Formal charge:	0
Formula weight:	304.324 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	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

Chemical Descriptors

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

222415

PDB entries from 2024-07-10

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