|
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
|
|
Formula
|
C10 H16 N2 O4 S3
|
Formal charge
|
0
|
Molecular weight
|
324.44 Da
|
SMILES
|
Type | Program | Version | Descriptor |
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 |
|
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
|
2021-03-01
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|