Chemical Components in the PDB

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AL8 : Summary

Code

AL8

One-letter code

X

Molecule name

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

Synonyms

AL7089A

Systematic names

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

Formula

C14 H17 N3 O5 S3

Formal charge

0

Molecular weight

403.497 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1sc3c(c1)C(NC)CN(c2cccc(OC)c2)S3(=O)=O)N
SMILES CACTVS 3.341 CN[CH]1CN(c2cccc(OC)c2)[S](=O)(=O)c3sc(cc13)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 CNC1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)c3cccc(c3)OC
Canonical SMILES CACTVS 3.341 CN[C@H]1CN(c2cccc(OC)c2)[S](=O)(=O)c3sc(cc13)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CN[C@H]1C[N@@](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)c3cccc(c3)OC

IUPAC InChI

InChI=1S/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/t12-/m0/s1

IUPAC InChI key

RMOXCYSVWCHXII-LBPRGKRZSA-N
AL8

wwPDB Information

Atom count

42 (25 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