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Summary Geometry Related PDB entries

3O0

Summary

Name:	{4-amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3-nitrophenyl)methanone
Formula:	C16 H11 Cl N4 O3 S
Formal charge:	0
Formula weight:	374.802 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{4-amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3-nitrophenyl)methanone
OpenEye OEToolkits	1.7.0	[4-azanyl-2-[(4-chlorophenyl)amino]-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)Nc3ccc(Cl)cc3
SMILES_CANONICAL	CACTVS	3.370	Nc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c3cccc(c3)[N+]([O-])=O
SMILES	CACTVS	3.370	Nc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c3cccc(c3)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1cc(cc(c1)[N+](=O)[O-])C(=O)c2c(nc(s2)Nc3ccc(cc3)Cl)N
SMILES	OpenEye OEToolkits	1.7.0	c1cc(cc(c1)[N+](=O)[O-])C(=O)c2c(nc(s2)Nc3ccc(cc3)Cl)N
InChI	InChI	1.03	InChI=1S/C16H11ClN4O3S/c17-10-4-6-11(7-5-10)19-16-20-15(18)14(25-16)13(22)9-2-1-3-12(8-9)21(23)24/h1-8H,18H2,(H,19,20)
InChIKey	InChI	1.03	YQRVBHMYUSGXHL-UHFFFAOYSA-N

223532

數據於2024-08-07公開中

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