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Summary Geometry Related PDB entries

Z20

Summary

Name:	(2Z,5Z)-2-[(2-chlorophenyl)imino]-5-(4-hydroxy-3-nitrobenzylidene)-1,3-thiazolidin-4-one
Formula:	C16 H10 Cl N3 O4 S
Formal charge:	0
Formula weight:	375.786 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2Z,5Z)-2-[(2-chlorophenyl)imino]-5-(4-hydroxy-3-nitrobenzylidene)-1,3-thiazolidin-4-one
OpenEye OEToolkits	1.7.6	(2Z,5Z)-2-(2-chlorophenyl)imino-5-[(3-nitro-4-oxidanyl-phenyl)methylidene]-1,3-thiazolidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c1c(O)ccc(c1)\C=C3/S/C(=N\c2c(Cl)cccc2)NC3=O
InChI	InChI	1.03	InChI=1S/C16H10ClN3O4S/c17-10-3-1-2-4-11(10)18-16-19-15(22)14(25-16)8-9-5-6-13(21)12(7-9)20(23)24/h1-8,21H,(H,18,19,22)/b14-8-
InChIKey	InChI	1.03	SHXHWOPEFBMMKJ-ZSOIEALJSA-N
SMILES_CANONICAL	CACTVS	3.370	Oc1ccc(\C=C\2SC(NC\2=O)=Nc3ccccc3Cl)cc1[N+]([O-])=O
SMILES	CACTVS	3.370	Oc1ccc(C=C2SC(NC2=O)=Nc3ccccc3Cl)cc1[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)/N=C\2/NC(=O)/C(=C/c3ccc(c(c3)[N+](=O)[O-])O)/S2)Cl
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)N=C2NC(=O)C(=Cc3ccc(c(c3)[N+](=O)[O-])O)S2)Cl

227344

건을2024-11-13부터공개중

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