Molecule Editor

Molecule ID: FYI-1016433 Edit

Molecule Structure InChIKey: IAOZJIPTCAWIRG-QWRGUYRKSA-N

Molecule Structure SMILES String: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1016433
FYIcenter.com

 21 21  0  0  1  0  0  0  0  0999 V2000
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  6  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016433-3D
FYIcenter.com

 39 39  0     1  0  0  0  0  0999 V2000
   -1.8337    2.9115   -0.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213   -0.0281   -1.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9281    2.0358    1.4665 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6253    0.4131   -0.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    0.9708    1.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352    0.1671    0.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -2.5588    0.2571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    1.0282   -0.6567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3701    0.2130   -1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857   -1.2131    0.4761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3150   -0.6407   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7229   -0.2954   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    2.0398    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887   -1.2164    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -1.9395   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233   -0.1063   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240   -2.7271    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947   -0.8940    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5756    0.1586    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450   -2.2044    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367    3.8858    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    1.6211   -1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    0.8843   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -0.4345   -2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702   -0.1236    1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -0.9132    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133   -1.9106    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856   -1.5215   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -2.3603   -0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8117    0.9091   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9541   -2.5729    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719   -2.8319   -0.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530   -3.7484    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3463   -0.4877    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240   -2.8181    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243    3.3922    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171    4.5115   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8289    4.5201    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9882    1.3139   -0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 19  1  0  0  0  0
  4 39  1  0  0  0  0
  5 19  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
$$$$