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Summary Geometry Related PDB entries

ZM0

Summary

Name:	4-(thieno[3,2-b]thiophene-2-carbonyl)-N-[(2S)-2,3,3-trimethylbutyl]piperazine-1-carboxamide
Formula:	C19 H27 N3 O2 S2
Formal charge:	0
Formula weight:	393.567 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(thieno[3,2-b]thiophene-2-carbonyl)-N-[(2S)-2,3,3-trimethylbutyl]piperazine-1-carboxamide
OpenEye OEToolkits	2.0.7	4-thieno[3,2-b]thiophen-5-ylcarbonyl-~{N}-[(2~{R})-2,3,3-trimethylbutyl]piperazine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(C)C(C)CNC(=O)N1CCN(CC1)C(=O)c1cc2sccc2s1
InChI	InChI	1.06	InChI=1S/C19H27N3O2S2/c1-13(19(2,3)4)12-20-18(24)22-8-6-21(7-9-22)17(23)16-11-15-14(26-16)5-10-25-15/h5,10-11,13H,6-9,12H2,1-4H3,(H,20,24)/t13-/m1/s1
InChIKey	InChI	1.06	NWCRAPGRDQGTKB-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](CNC(=O)N1CCN(CC1)C(=O)c2sc3ccsc3c2)C(C)(C)C
SMILES	CACTVS	3.385	C[CH](CNC(=O)N1CCN(CC1)C(=O)c2sc3ccsc3c2)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](CNC(=O)N1CCN(CC1)C(=O)c2cc3c(s2)ccs3)C(C)(C)C
SMILES	OpenEye OEToolkits	2.0.7	CC(CNC(=O)N1CCN(CC1)C(=O)c2cc3c(s2)ccs3)C(C)(C)C

227344

数据于2024-11-13公开中

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