Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

A1IBD : Summary

Code

A1IBD

One-letter code

X

Molecule name

~{N}-[(2~{S})-2-azanylpropyl]-4-methyl-benzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[(2~{S})-2-azanylpropyl]-4-methyl-benzenesulfonamide

Formula

C10 H16 N2 O2 S

Formal charge

0

Molecular weight

228.311 Da

SMILES

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

IUPAC InChI

InChI=1S/C10H16N2O2S/c1-8-3-5-10(6-4-8)15(13,14)12-7-9(2)11/h3-6,9,12H,7,11H2,1-2H3/t9-/m0/s1

IUPAC InChI key

IDMMCFWFSJXQMU-VIFPVBQESA-N
A1IBD

wwPDB Information

Atom count

31 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-05-10

Last modified at

2024-06-28

Status

Released

Obsoleted

Not Assigned