Chemical Components in the PDB

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PTS : Summary

Code

PTS

One-letter code

X

Molecule name

(4S-TRANS)-4-(AMINO)-5,6-DIHYDRO-6-METHYL-4H-THIENO (2,3-B)THIOPYRAN-2-SULFONAMIDE-7,7-DIOXIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (4S,6S)-4-amino-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide
OpenEye OEToolkits 1.5.0 (4S,6S)-4-amino-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[5,4-b]thiopyran-2-sulfonamide

Formula

C8 H12 N2 O4 S3

Formal charge

0

Molecular weight

296.387 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1sc2c(c1)C(N)CC(C)S2(=O)=O)N
SMILES CACTVS 3.341 C[CH]1C[CH](N)c2cc(sc2[S]1(=O)=O)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 CC1CC(c2cc(sc2S1(=O)=O)S(=O)(=O)N)N
Canonical SMILES CACTVS 3.341 C[C@H]1C[C@H](N)c2cc(sc2[S]1(=O)=O)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]1C[C@@H](c2cc(sc2S1(=O)=O)S(=O)(=O)N)N

IUPAC InChI

InChI=1S/C8H12N2O4S3/c1-4-2-6(9)5-3-7(17(10,13)14)15-8(5)16(4,11)12/h3-4,6H,2,9H2,1H3,(H2,10,13,14)/t4-,6-/m0/s1

IUPAC InChI key

HVURBRAECUMAHY-NJGYIYPDSA-N
PTS

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned