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Summary Geometry Related PDB entries

GN8

Summary

Name:	(Z)-3-BENZYL-5-(2-HYDROXY-3-NITROBENZYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE
Formula:	C17 H12 N2 O4 S2
Formal charge:	0
Formula weight:	372.418 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(5Z)-3-benzyl-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-thioxo-1,3-thiazolidin-4-one
OpenEye OEToolkits	1.5.0	(5Z)-5-[(2-hydroxy-3-nitro-phenyl)methylidene]-3-(phenylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	S=C1S/C(C(=O)N1Cc2ccccc2)=C\c3cccc([N+]([O-])=O)c3O
SMILES_CANONICAL	CACTVS	3.341	Oc1c(cccc1[N+]([O-])=O)/C=C/2SC(=S)N(Cc3ccccc3)C/2=O
SMILES	CACTVS	3.341	Oc1c(cccc1[N+]([O-])=O)C=C2SC(=S)N(Cc3ccccc3)C2=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CN2C(=O)/C(=C/c3cccc(c3O)[N+](=O)[O-])/SC2=S
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CN2C(=O)C(=Cc3cccc(c3O)[N+](=O)[O-])SC2=S
InChI	InChI	1.03	InChI=1S/C17H12N2O4S2/c20-15-12(7-4-8-13(15)19(22)23)9-14-16(21)18(17(24)25-14)10-11-5-2-1-3-6-11/h1-9,20H,10H2/b14-9-
InChIKey	InChI	1.03	ZTWBCEZQPRYIGY-ZROIWOOFSA-N

218853

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