Chemical Components in the PDB

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AL1 : Summary

Code

AL1

One-letter code

X

Molecule name

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

Synonyms

AL7182

Systematic names

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

Formula

C13 H14 N2 O5 S3

Formal charge

0

Molecular weight

374.456 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1sc3c(c1)CCN(c2cccc(OC)c2)S3(=O)=O)N
SMILES CACTVS 3.341 COc1cccc(c1)N2CCc3cc(sc3[S]2(=O)=O)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 COc1cccc(c1)N2CCc3cc(sc3S2(=O)=O)S(=O)(=O)N
Canonical SMILES CACTVS 3.341 COc1cccc(c1)N2CCc3cc(sc3[S]2(=O)=O)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cccc(c1)N2CCc3cc(sc3S2(=O)=O)S(=O)(=O)N

IUPAC InChI

InChI=1S/C13H14N2O5S3/c1-20-11-4-2-3-10(8-11)15-6-5-9-7-12(22(14,16)17)21-13(9)23(15,18)19/h2-4,7-8H,5-6H2,1H3,(H2,14,16,17)

IUPAC InChI key

ICIXQGGQPKFQRL-UHFFFAOYSA-N
AL1

wwPDB Information

Atom count

37 (23 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

2020-06-17

Status

Released

Obsoleted

Not Assigned