Chemical Components in the PDB

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K2S : Summary

Code

K2S

One-letter code

X

Molecule name

N,N,3,5-tetramethyl-1H-pyrazole-4-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N,N,3,5-tetramethyl-1H-pyrazole-4-sulfonamide
OpenEye OEToolkits 2.0.6 ~{N},~{N},3,5-tetramethyl-1~{H}-pyrazole-4-sulfonamide

Formula

C7 H13 N3 O2 S

Formal charge

0

Molecular weight

203.262 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1nc(C)c(c1C)S(N(C)C)(=O)=O
SMILES CACTVS 3.385 CN(C)[S](=O)(=O)c1c(C)[nH]nc1C
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(n[nH]1)C)S(=O)(=O)N(C)C
Canonical SMILES CACTVS 3.385 CN(C)[S](=O)(=O)c1c(C)[nH]nc1C
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(n[nH]1)C)S(=O)(=O)N(C)C

IUPAC InChI

InChI=1S/C7H13N3O2S/c1-5-7(6(2)9-8-5)13(11,12)10(3)4/h1-4H3,(H,8,9)

IUPAC InChI key

YJCZGTAEFYFJRJ-UHFFFAOYSA-N
K2S

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-25

Last modified at

2018-12-14

Status

Released

Obsoleted

Not Assigned