Dataset | dor.sdf

Galaxy Dataset ' dor.sdf'


4M2U_ETS_A_302
  RCSB PDB11091304243D
Coordinates from PDB:4M2U:A:302 Model:1 without hydrogens
 19 20  0  0  0  0            999 V2000
   15.1710    3.5450   15.6720   S 0  0  0  0  0  0  0  0  0  0  0  0
   16.1270    2.1520   15.8960   C 0  0  0  0  0  0  0  0  0  0  0  0
   17.4440    2.2250   15.2700   C 0  0  0  0  0  0  0  0  0  0  0  0
   17.4600    3.5510   14.6820   C 0  0  0  0  0  0  0  0  0  0  0  0
   18.7240    3.9180   13.9270   C 0  0  0  0  0  0  0  0  0  0  0  0
   18.8240    5.3970   13.5950   C 0  0  0  0  0  0  0  0  0  0  0  0
   17.5880    5.9550   12.9580   C 0  0  0  0  0  0  0  0  0  0  0  0
   16.2900    5.9180   14.2020   S 0  0  0  0  0  0  0  0  0  0  0  0
   16.3450    4.3020   14.8260   C 0  0  0  0  0  0  0  0  0  0  0  0
   15.4470    0.8200   16.8300   S 0  0  0  0  0  0  0  0  0  0  0  0
   15.9340    0.9220   18.2040   O 0  0  0  0  0  0  0  0  0  0  0  0
   13.9990    0.9660   16.7230   O 0  0  0  0  0  0  0  0  0  0  0  0
   16.0700   -0.5590   16.2440   N 0  0  0  0  0  0  0  0  0  0  0  0
   18.6830    3.1280   12.7030   N 0  0  0  0  0  0  0  0  0  0  0  0
   17.8730    7.3560   12.5020   C 0  0  0  0  0  0  0  0  0  0  0  0
   16.5980    6.7600   15.3240   O 0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    6.2150   13.6350   O 0  0  0  0  0  0  0  0  0  0  0  0
   19.9070    3.1180   11.9390   C 0  0  0  0  0  0  0  0  0  0  0  0
   20.0380    2.0840   10.8520   C 0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
A    1
S1
A    2
C2
A    3
C3
A    4
C4
A    5
C5
A    6
C6
A    7
C7
A    8
S8
A    9
C9
A   10
S10
A   11
O11
A   12
O12
A   13
N13
A   14
N14
A   15
C15
A   16
O16
A   17
O17
A   18
C18
A   19
C19
M  END
>  <InstanceId>
4M2U_ETS_A_302

>  <ChemCompId>
ETS

>  <PdbId>
4M2U

>  <ChainId>
A

>  <ResidueNumber>
302

>  <InsertionCode>


>  <Model>
1

>  <AltIds>


>  <MissingHeavyAtoms>
0

>  <ObservedFormula>
C10 N2 O4 S3

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

>  <SystematicName>
(4S,6S)-4-(ethylamino)-6-methyl-7,7-bis(oxidanylidene)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide

>  <Synonyms>
Dorzolamide

>  <Type>
NON-POLYMER

>  <Formula>
C10 H16 N2 O4 S3

>  <MolecularWeight>
324.44

>  <ModifiedDate>
2013-08-12

>  <Parent>


>  <OneLetterCode>


>  <SubcomponentList>


>  <AmbiguousFlag>
N

>  <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

>  <InChIKey>
IAVUPMFITXYVAF-XPUUQOCRSA-N

>  <SMILES>
CCN[C@H]1C[C@@H](S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)C

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