Chemical Components in the PDB

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MTS : Summary

Code

MTS

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C9 H14 N2 O4 S3

Formal charge

0

Molecular weight

310.413 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1sc2c(c1)C(NC)CC(C)S2(=O)=O)N
SMILES CACTVS 3.341 CN[CH]1C[CH](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 CC1CC(c2cc(sc2S1(=O)=O)S(=O)(=O)N)NC
Canonical SMILES CACTVS 3.341 CN[C@H]1C[C@H](C)[S](=O)(=O)c2sc(cc12)[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)NC

IUPAC InChI

InChI=1S/C9H14N2O4S3/c1-5-3-7(11-2)6-4-8(18(10,14)15)16-9(6)17(5,12)13/h4-5,7,11H,3H2,1-2H3,(H2,10,14,15)/t5-,7-/m0/s1

IUPAC InChI key

PYXFWOIZPYXNRU-FSPLSTOPSA-N
MTS

wwPDB Information

Atom count

32 (18 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