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Summary Geometry Related PDB entries

C69

Summary

Name:	(2S)-2-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-1,3-thiazolidin-4-one
Formula:	C17 H16 Br N O3 S
Formal charge:	0
Formula weight:	394.283 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-1,3-thiazolidin-4-one
OpenEye OEToolkits	1.7.6	(2S)-2-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-1,3-thiazolidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2N(c1c(OC)cc(OC)cc1)C(SC2)c3cccc(Br)c3
InChI	InChI	1.03	InChI=1S/C17H16BrNO3S/c1-21-13-6-7-14(15(9-13)22-2)19-16(20)10-23-17(19)11-4-3-5-12(18)8-11/h3-9,17H,10H2,1-2H3/t17-/m0/s1
InChIKey	InChI	1.03	MVWNPZYLNLATCH-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1ccc(N2[C@@H](SCC2=O)c3cccc(Br)c3)c(OC)c1
SMILES	CACTVS	3.370	COc1ccc(N2[CH](SCC2=O)c3cccc(Br)c3)c(OC)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1ccc(c(c1)OC)N2[C@@H](SCC2=O)c3cccc(c3)Br
SMILES	OpenEye OEToolkits	1.7.6	COc1ccc(c(c1)OC)N2C(SCC2=O)c3cccc(c3)Br

218500

건을2024-04-17부터공개중

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