Chemical Components in the PDB

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KMG : Summary

Code

KMG

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-methyl-2H-indazol-5-yl)butane-1-sulfonamide
OpenEye OEToolkits 2.0.6 ~{N}-(3-methyl-2~{H}-indazol-5-yl)butane-1-sulfonamide

Formula

C12 H17 N3 O2 S

Formal charge

0

Molecular weight

267.347 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc2c1c(ccc(c1)NS(CCCC)(=O)=O)nn2
SMILES CACTVS 3.385 CCCC[S](=O)(=O)Nc1ccc2n[nH]c(C)c2c1
SMILES OpenEye OEToolkits 2.0.6 CCCCS(=O)(=O)Nc1ccc2c(c1)c([nH]n2)C
Canonical SMILES CACTVS 3.385 CCCC[S](=O)(=O)Nc1ccc2n[nH]c(C)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCS(=O)(=O)Nc1ccc2c(c1)c([nH]n2)C

IUPAC InChI

InChI=1S/C12H17N3O2S/c1-3-4-7-18(16,17)15-10-5-6-12-11(8-10)9(2)13-14-12/h5-6,8,15H,3-4,7H2,1-2H3,(H,13,14)

IUPAC InChI key

KOCNIUOZWPMKDF-UHFFFAOYSA-N
KMG

wwPDB Information

Atom count

35 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-07

Last modified at

2018-11-30

Status

Released

Obsoleted

Not Assigned