Molecule FYI-1002778

A

Molecule Summary:

ID: FYI-1002778
Names:
InChIKey: DEFJQIDDEAULHB-IMJSIDKUSA-N
SMILES: C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-]

Received at FYIcenter.com on: 2023-04-23

Molecule ID: FYI-1002778 Edit

Molecule Structure InChIKey: DEFJQIDDEAULHB-IMJSIDKUSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1002778
FYIcenter.com

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1193    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2188    1.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410    2.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568    3.6314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    1.4919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8335    3.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0076    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2082    2.1141    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2286    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002778-3D
FYIcenter.com

 23 22  0     1  0  0  0  0  0999 V2000
    1.3467    1.2253    1.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869   -1.6673   -0.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603   -0.1879    0.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -0.0256   -0.3091 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074    0.4720   -0.4733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898    0.5613    0.1201 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3411   -0.4062   -0.4291 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1884    0.3607    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329    1.7726   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -1.6577    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260   -0.4472    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729    0.8696    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -0.6838   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -0.7439   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636    2.2421   -0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380    2.5247   -0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653    1.4895   -1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -2.3255    0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089   -1.4132    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907   -2.2135   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896   -0.0226   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080    0.6965    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474   -2.2869   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
$$$$

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2023-04-26, 2512👍, 0💬