Chemical Components in the PDB

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AL4 : Summary

Code

AL4

One-letter code

X

Molecule name

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

Synonyms

AL4623

Systematic names

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

Formula

C11 H19 N3 O5 S3

Formal charge

0

Molecular weight

369.481 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1sc2c(c1)C(NCC)CN(CCOC)S2(=O)=O)N
SMILES CACTVS 3.341 CCN[CH]1CN(CCOC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 CCNC1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCOC
Canonical SMILES CACTVS 3.341 CCN[C@H]1CN(CCOC)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCN[C@H]1C[N@](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)CCOC

IUPAC InChI

InChI=1S/C11H19N3O5S3/c1-3-13-9-7-14(4-5-19-2)22(17,18)11-8(9)6-10(20-11)21(12,15)16/h6,9,13H,3-5,7H2,1-2H3,(H2,12,15,16)/t9-/m0/s1

IUPAC InChI key

XACIEZJJSXJZMD-VIFPVBQESA-N
AL4

wwPDB Information

Atom count

41 (22 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