Molecule Editor

Molecule ID: FYI-1003448 Edit

Molecule Structure InChIKey: WXNXCEHXYPACJF-SSDOTTSWSA-N

Molecule Structure SMILES String: CC(=O)N[C@H](CC(C)C)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003448
FYIcenter.com

 12 11  0  0  1  0  0  0  0  0999 V2000
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2999    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003448-3D
FYIcenter.com

 27 26  0     1  0  0  0  0  0999 V2000
    1.1010   -1.6957    1.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0208   -2.2355   -0.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406    1.3075    0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -0.4582   -0.3543 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    1.3704   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5816    0.8028   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0820   -0.2001    0.0243 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8419    2.0867    0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634    0.3154   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419   -1.4614    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5150    0.3216    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8282   -0.1535   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482    2.1062   -1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795    0.3339   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987    1.6531   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    0.2801    1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0229    2.8136    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766    1.3913    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    2.6349    1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0138   -0.2885    0.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482   -0.3430   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    0.8091   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -1.2397   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6524    0.3262    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8858    0.1073   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216   -1.2373   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108   -2.5287    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
$$$$