Chemical Components in the PDB

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AL2 : Summary

Code

AL2

One-letter code

X

Molecule name

3,4-DIHYDRO-4-HYDROXY-2-(4-METHOXYPHENYL)-2H-THIENO[3,2-E]-1,2-THIAZINE-6-SULFONAMIDE-1,1-DIOXIDE

Synonyms

AL5424

Systematic names

ProgramVersionName
ACDLabs 10.04 (4R)-4-hydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide
OpenEye OEToolkits 1.5.0 (2S,4R)-4-hydroxy-2-(4-methoxyphenyl)-1,1-dioxo-3,4-dihydrothieno[4,5-e][1,2]thiazine-6-sulfonamide

Formula

C13 H14 N2 O6 S3

Formal charge

0

Molecular weight

390.455 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1sc3c(c1)C(O)CN(c2ccc(OC)cc2)S3(=O)=O)N
SMILES CACTVS 3.341 COc1ccc(cc1)N2C[CH](O)c3cc(sc3[S]2(=O)=O)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1)N2CC(c3cc(sc3S2(=O)=O)S(=O)(=O)N)O
Canonical SMILES CACTVS 3.341 COc1ccc(cc1)N2C[C@H](O)c3cc(sc3[S]2(=O)=O)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1)[N@@]2C[C@@H](c3cc(sc3S2(=O)=O)S(=O)(=O)N)O

IUPAC InChI

InChI=1S/C13H14N2O6S3/c1-21-9-4-2-8(3-5-9)15-7-11(16)10-6-12(23(14,17)18)22-13(10)24(15,19)20/h2-6,11,16H,7H2,1H3,(H2,14,17,18)/t11-/m0/s1

IUPAC InChI key

ZWTSOJQGEWPWGO-NSHDSACASA-N
AL2

wwPDB Information

Atom count

38 (24 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

2021-03-01

Status

Released

Obsoleted

Not Assigned