Chemical Components in the PDB

pdbe.org/chem
spacer

9RT : Summary

Code

9RT

One-letter code

X

Molecule name

4-(aminomethyl)-~{N}-(pyridin-2-ylmethyl)benzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-(aminomethyl)-~{N}-(pyridin-2-ylmethyl)benzenesulfonamide

Formula

C13 H15 N3 O2 S

Formal charge

0

Molecular weight

277.342 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCc1ccc(cc1)[S](=O)(=O)NCc2ccccn2
SMILES OpenEye OEToolkits 2.0.6 c1ccnc(c1)CNS(=O)(=O)c2ccc(cc2)CN
Canonical SMILES CACTVS 3.385 NCc1ccc(cc1)[S](=O)(=O)NCc2ccccn2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccnc(c1)CNS(=O)(=O)c2ccc(cc2)CN

IUPAC InChI

InChI=1S/C13H15N3O2S/c14-9-11-4-6-13(7-5-11)19(17,18)16-10-12-3-1-2-8-15-12/h1-8,16H,9-10,14H2

IUPAC InChI key

XVNHUDOTGRKSHU-UHFFFAOYSA-N
9RT

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-05

Last modified at

2018-07-27

Status

Released

Obsoleted

Not Assigned