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Summary Geometry Related PDB entries

O6G

Summary

Name:	N-(2-cyano-3-methyl-1H-indol-5-yl)butane-1-sulfonamide
Formula:	C14 H17 N3 O2 S
Formal charge:	0
Formula weight:	291.369 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(2-cyano-3-methyl-1H-indol-5-yl)butane-1-sulfonamide
OpenEye OEToolkits	2.0.7	~{N}-(2-cyano-3-methyl-1~{H}-indol-5-yl)butane-1-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(cc1c(C)c(C#N)nc1cc2)NS(CCCC)(=O)=O
InChI	InChI	1.03	InChI=1S/C14H17N3O2S/c1-3-4-7-20(18,19)17-11-5-6-13-12(8-11)10(2)14(9-15)16-13/h5-6,8,16-17H,3-4,7H2,1-2H3
InChIKey	InChI	1.03	NYTQGHHTLNYRJR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCC[S](=O)(=O)Nc1ccc2[nH]c(C#N)c(C)c2c1
SMILES	CACTVS	3.385	CCCC[S](=O)(=O)Nc1ccc2[nH]c(C#N)c(C)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCS(=O)(=O)Nc1ccc2c(c1)c(c([nH]2)C#N)C
SMILES	OpenEye OEToolkits	2.0.7	CCCCS(=O)(=O)Nc1ccc2c(c1)c(c([nH]2)C#N)C

222036

PDB entries from 2024-07-03

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