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Summary Geometry Related PDB entries

9AA

Summary

Name:	(5S)-5-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-2-sulfanylideneimidazolidin-4-one
Formula:	C12 H14 N2 O4 S
Formal charge:	0
Formula weight:	282.316 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5S)-5-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-2-sulfanylideneimidazolidin-4-one
OpenEye OEToolkits	2.0.6	(5~{S})-5-[(2,4-dimethoxyphenyl)methyl]-5-oxidanyl-2-sulfanylidene-imidazolidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(cc(c1CC2(C(NC(=S)N2)=O)O)OC)OC
InChI	InChI	1.03	InChI=1S/C12H14N2O4S/c1-17-8-4-3-7(9(5-8)18-2)6-12(16)10(15)13-11(19)14-12/h3-5,16H,6H2,1-2H3,(H2,13,14,15,19)/t12-/m0/s1
InChIKey	InChI	1.03	HCADMEQVRWTPEA-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(C[C@@]2(O)NC(=S)NC2=O)c(OC)c1
SMILES	CACTVS	3.385	COc1ccc(C[C]2(O)NC(=S)NC2=O)c(OC)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1ccc(c(c1)OC)C[C@@]2(C(=O)NC(=S)N2)O
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(c(c1)OC)CC2(C(=O)NC(=S)N2)O

227111

數據於2024-11-06公開中

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