Molecule Editor

Molecule ID: FYI-1017420 Edit

Molecule Structure InChIKey: AMWNBEHNYFEFHU-OAIUPTLZSA-N

Molecule Structure SMILES String: C[NH2+][C@H](CC(N)=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])c3ccc(O)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1017420
FYIcenter.com

 34 36  0  0  1  0  0  0  0  0999 V2000
   13.4980   10.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5081    9.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3891    8.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    7.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743    7.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2011    9.0504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2642    5.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9642    4.7252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7872    8.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5497    7.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4228    9.7848    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1457   10.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  2  0  0  0  0
  7 10  1  1  0  0  0
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 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
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  3 31  1  6  0  0  0
 32 31  2  0  0  0  0
 33 31  1  0  0  0  0
 34  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1017420-3D
FYIcenter.com

 61 63  0     1  0  0  0  0  0999 V2000
   -2.7334    0.2102    1.0779 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631   -2.5351   -2.3404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9165   -1.4747    0.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4114   -2.1492    1.6258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258   -0.8348    1.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227   -1.0879   -1.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417    5.7436    0.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -2.6142    1.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996   -1.9396   -0.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6460   -1.0799   -0.4025 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
$$$$