Chemical Components in the PDB

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STS : Summary

Code

STS

One-letter code

X

Molecule name

2-[(1S)-1-BENZYL-2-SULFANYLETHYL]-1H-IMIDAZO[4,5-C]PYRIDIN-5-IUM

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(1S)-1-benzyl-2-sulfanylethyl]-1H-imidazo[4,5-c]pyridin-5-ium
OpenEye OEToolkits 1.5.0 (2S)-2-(1H-imidazo[4,5-c]pyridin-5-ium-2-yl)-3-phenyl-propane-1-thiol

Formula

C15 H16 N3 S

Formal charge

1

Molecular weight

270.373 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 SCC(c2nc1c[nH+]ccc1n2)Cc3ccccc3
SMILES CACTVS 3.341 SC[CH](Cc1ccccc1)c2[nH]c3cc[nH+]cc3n2
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC(CS)c2[nH]c3cc[nH+]cc3n2
Canonical SMILES CACTVS 3.341 SC[C@@H](Cc1ccccc1)c2[nH]c3cc[nH+]cc3n2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C[C@H](CS)c2[nH]c3cc[nH+]cc3n2

IUPAC InChI

InChI=1S/C15H15N3S/c19-10-12(8-11-4-2-1-3-5-11)15-17-13-6-7-16-9-14(13)18-15/h1-7,9,12,19H,8,10H2,(H,17,18)/p+1/t12-/m1/s1

IUPAC InChI key

DCUCDCAIOMIBEA-GFCCVEGCSA-O
STS

wwPDB Information

Atom count

35 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-01-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned