CDK     1018121545

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.5542   -9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792   -9.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9667  -10.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4014   -5.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026   -6.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6878   -6.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9713   -6.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742   -5.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6896   -5.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598   -6.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2430   -7.6742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   -7.9129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9822   -7.2356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4809   -6.5784    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2613   -5.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850   -8.6888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6560   -9.3661    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574  -10.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953   -8.9275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380   -8.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3792  -11.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417  -10.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574   -7.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -8.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792   -7.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 10  1  0  0  0  0 
  7 10  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4  5  2  0  0  0  0 
  8  9  2  0  0  0  0 
  9  4  1  0  0  0  0 
 10 11  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18  2  1  0  0  0  0 
  2 19  1  0  0  0  0 
 19 16  1  0  0  0  0 
 12 16  1  0  0  0  0 
  2  3  1  1  0  0  0 
 19 20  1  0  0  0  0 
  5  6  1  0  0  0  0 
  3 21  1  0  0  0  0 
  3 22  2  0  0  0  0 
  6  7  2  0  0  0  0 
 13 23  1  1  0  0  0 
  2  1  1  0  0  0  0 
 12 24  1  1  0  0  0 
 11 12  1  0  0  0  0 
 16 25  1  1  0  0  0 
M  END
> <ID>
CHEBI:70583

> <NAME>
Watasemycin B

> <DEFINITION>
A natural product found in Streptomyces speciesCP32. 

> <STAR>
2

> <SYNONYM>
(2R,4S)-2-[(4R,5S)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydrothiazol-4-yl]-3,4-dimethyl-thiazolidine-4-carboxylic acid

> <FORMULA>
C16H20N2O3S2

> <MASS>
352.47200

> <MONOISOTOPIC_MASS>
352.09153

> <CHARGE>
0

> <SMILES>
[H][C@@]1(SC[C@@](C)(N1C)C(O)=O)[C@]1([H])N=C(S[C@H]1C)c1ccccc1O

> <INCHI>
InChI=1S/C16H20N2O3S2/c1-9-12(14-18(3)16(2,8-22-14)15(20)21)17-13(23-9)10-6-4-5-7-11(10)19/h4-7,9,12,14,19H,8H2,1-3H3,(H,20,21)/t9-,12+,14+,16+/m0/s1

> <INCHIKEY>
NOEXPDVJQLSPPC-ZXAISWHRSA-N

> <PUBMED_CITATION>
21028889

$$$$