Molecule FYI-1007994

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Molecule Summary:

ID: FYI-1007994
Names:
InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N
SMILES: [NH3+][C@@H](CC(=O)O)C(=O)[O-]

Received at FYIcenter.com on: 2024-03-24

Molecule ID: FYI-1007994 Edit

Molecule Structure InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N

Molecule Structure SMILES String: [NH3+][C@@H](CC(=O)O)C(=O)[O-]

Download SDF Download SVG Structure in 2D SDF:

FYI-1007994
FYIcenter.com

  9  8  0  0  1  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   0  3  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
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007994-3D
FYIcenter.com

 16 15  0     1  0  0  0  0  0999 V2000
    0.8765   -1.7477    0.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468    0.2085   -1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079   -0.5891   -1.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021   -0.7792    0.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445    1.6788    0.4055 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272    0.6375    0.5499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5957    1.1159   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748   -0.5980   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864    0.0732    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051    0.4158    1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4391    1.3530   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553    2.0203    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932    1.3992    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    2.5341    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403   -2.5417    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -0.4573   -0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-04-14, 152👍, 0💬