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Summary Geometry Related PDB entries

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Summary

Name:	N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]-2-[2-(1H-pyrrol-1-yl)-1,3-thiazol-4-yl]acetamide
Formula:	C17 H14 N4 O3 S3
Formal charge:	0
Formula weight:	418.513 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]-2-[2-(1H-pyrrol-1-yl)-1,3-thiazol-4-yl]acetamide
OpenEye OEToolkits	2.0.7	~{N}-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CS(c1ccc2c(c1)sc(n2)NC(Cc3csc(n3)n4cccc4)=O)(=O)=O
InChI	InChI	1.03	InChI=1S/C17H14N4O3S3/c1-27(23,24)12-4-5-13-14(9-12)26-16(19-13)20-15(22)8-11-10-25-17(18-11)21-6-2-3-7-21/h2-7,9-10H,8H2,1H3,(H,19,20,22)
InChIKey	InChI	1.03	KRKFVNMZGZWPHC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)c1ccc2nc(NC(=O)Cc3csc(n3)n4cccc4)sc2c1
SMILES	CACTVS	3.385	C[S](=O)(=O)c1ccc2nc(NC(=O)Cc3csc(n3)n4cccc4)sc2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CS(=O)(=O)c1ccc2c(c1)sc(n2)NC(=O)Cc3csc(n3)n4cccc4
SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)c1ccc2c(c1)sc(n2)NC(=O)Cc3csc(n3)n4cccc4

221716

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