Chemical Components in the PDB

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O6G : Summary

Code

O6G

One-letter code

X

Molecule name

N-(2-cyano-3-methyl-1H-indol-5-yl)butane-1-sulfonamide

Systematic names

ProgramVersionName
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

Formula

C14 H17 N3 O2 S

Formal charge

0

Molecular weight

291.369 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(cc1c(C)c(C#N)nc1cc2)NS(CCCC)(=O)=O
SMILES CACTVS 3.385 CCCC[S](=O)(=O)Nc1ccc2[nH]c(C#N)c(C)c2c1
SMILES OpenEye OEToolkits 2.0.7 CCCCS(=O)(=O)Nc1ccc2c(c1)c(c([nH]2)C#N)C
Canonical SMILES CACTVS 3.385 CCCC[S](=O)(=O)Nc1ccc2[nH]c(C#N)c(C)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCS(=O)(=O)Nc1ccc2c(c1)c(c([nH]2)C#N)C

IUPAC InChI

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

IUPAC InChI key

NYTQGHHTLNYRJR-UHFFFAOYSA-N
O6G

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-12

Last modified at

2020-03-27

Status

Released

Obsoleted

Not Assigned