Chemical Components in the PDB

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ETS : Summary

Code

ETS

One-letter code

X

Molecule name

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

Synonyms

Dorzolamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S,6S)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide
OpenEye OEToolkits 1.7.6 (4S,6S)-4-(ethylamino)-6-methyl-7,7-bis(oxidanylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

Formula

C10 H16 N2 O4 S3

Formal charge

0

Molecular weight

324.44 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1sc2c(c1)C(NCC)CC(S2(=O)=O)C)N
SMILES CACTVS 3.385 CCN[CH]1C[CH](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 CCNC1CC(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C
Canonical SMILES CACTVS 3.385 CCN[C@H]1C[C@H](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCN[C@H]1C[C@@H](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C

IUPAC InChI

InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1

IUPAC InChI key

IAVUPMFITXYVAF-XPUUQOCRSA-N
ETS

wwPDB Information

Atom count

35 (19 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

2013-08-12

Status

Released

Obsoleted

Not Assigned