Chemical Components in the PDB

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8NT : Summary

Code

8NT

One-letter code

X

Molecule name

3-[5-[(3~{S})-1,2-dithiolan-3-yl]pentanoylamino]propane-1-sulfonic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[5-[(3~{S})-1,2-dithiolan-3-yl]pentanoylamino]propane-1-sulfonic acid

Formula

C11 H21 N O4 S3

Formal charge

0

Molecular weight

327.484 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[S](=O)(=O)CCCNC(=O)CCCC[CH]1CCSS1
SMILES OpenEye OEToolkits 2.0.6 C1CSSC1CCCCC(=O)NCCCS(=O)(=O)O
Canonical SMILES CACTVS 3.385 O[S](=O)(=O)CCCNC(=O)CCCC[C@H]1CCSS1
Canonical SMILES OpenEye OEToolkits 2.0.6 C1CSS[C@H]1CCCCC(=O)NCCCS(=O)(=O)O

IUPAC InChI

InChI=1S/C11H21NO4S3/c13-11(12-7-3-9-19(14,15)16)5-2-1-4-10-6-8-17-18-10/h10H,1-9H2,(H,12,13)(H,14,15,16)/t10-/m0/s1

IUPAC InChI key

SZYIEKXYLQGLFW-JTQLQIEISA-N
8NT

wwPDB Information

Atom count

40 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-14

Last modified at

2017-10-27

Status

Released

Obsoleted

Not Assigned