Chemical Components in the PDB

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V1E : Summary

Code

V1E

One-letter code

X

Molecule name

~{N},~{N},4-trimethylbenzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N},~{N},4-trimethylbenzenesulfonamide

Formula

C9 H13 N O2 S

Formal charge

0

Molecular weight

199.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)[S](=O)(=O)c1ccc(C)cc1
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)S(=O)(=O)N(C)C
Canonical SMILES CACTVS 3.385 CN(C)[S](=O)(=O)c1ccc(C)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1)S(=O)(=O)N(C)C

IUPAC InChI

InChI=1S/C9H13NO2S/c1-8-4-6-9(7-5-8)13(11,12)10(2)3/h4-7H,1-3H3

IUPAC InChI key

WZKOKGOAHBIPCI-UHFFFAOYSA-N
V1E

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

2021-04-06

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned