Molecule FYI-1004059

A

Molecule Summary:

ID: FYI-1004059
Names:
InChIKey: KLDFFHXFUTWTBE-WDSKDSINSA-N
SMILES: C[C@H](NC(=O)CNC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)O

Received at FYIcenter.com on: 2023-08-09

Molecule ID: FYI-1004059 Edit

Molecule Structure InChIKey: KLDFFHXFUTWTBE-WDSKDSINSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1004059
FYIcenter.com

 22 21  0  0  1  0  0  0  0  0999 V2000
   15.7617    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   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 N   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
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    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
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 N   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
    2.4249    4.2000    0.0000 O   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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    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  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  1  0  0  0
 11 22  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  1  0  0  0
 17 22  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004059-3D
FYIcenter.com

 41 40  0  0  1  0  0  0  0  0999 V2000
    2.8661   -1.5692   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792   -0.1832    0.1286 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0190   -0.0804    0.2531 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981    0.1781    1.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036    0.4890    2.4740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344    0.1310    1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    1.4392    1.1509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904    1.8917   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5106    1.2374   -1.1057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905    3.2571   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019    4.1308   -1.1818 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714    0.8928   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586    0.7821   -1.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    2.0465   -0.8791 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113    3.1649   -1.7370 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6641    2.8466   -3.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    2.4397   -3.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224    1.8068   -3.0860 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440    2.5759   -5.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250    4.3486   -1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    4.2240   -0.7331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    5.5566   -1.7397 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9539   -1.6827   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803   -1.7405   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -2.3502    0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349   -0.0239    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510   -0.1096   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013   -0.2113    2.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4664   -0.5829    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739    2.0870    1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6192    3.7370    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198    3.0916   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    4.1566   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2111    5.0921   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584    2.1638   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394    3.4289   -1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    2.0440   -3.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964    3.7342   -3.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    1.9889   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644    1.5975   -3.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660    5.5546   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  1  1  0  0  0  0
  2 26  1  1  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 36  1  1  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$

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2023-09-05, 2168👍, 0💬