Molecule FYI-1002124

A

Molecule Summary:

ID: FYI-1002124
Names:
InChIKey: KEPVBHJZGLDREE-FKBYEOEOSA-N
SMILES: O=C(O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)CO

Received at FYIcenter.com on: 2023-02-02

Molecule ID: FYI-1002124 Edit

Molecule Structure InChIKey: KEPVBHJZGLDREE-FKBYEOEOSA-N

Molecule Structure SMILES String: O=C(O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)CO

Download SDF Download SVG Structure in 2D SDF:

FYI-1002124
FYIcenter.com

 37 39  0  0  1  0  0  0  0  0999 V2000
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1908    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.7291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0582    2.8077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   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
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  1  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  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
 19 14  1  0  0  0  0
 12 20  1  1  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 24  1  0  0  0  0
 22 30  1  6  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 31  2  0  0  0  0
 35 21  2  0  0  0  0
 36 11  2  0  0  0  0
 37  2  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002124-3D
FYIcenter.com

 66 68  0  0  1  0  0  0  0  0999 V2000
    8.3522   -2.6189  -11.8052 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3353   -2.9526  -11.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3108   -3.5712  -11.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1750   -2.8029   -9.6807 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9322   -1.9988   -9.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9614   -0.6030   -9.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4767    0.5331   -9.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835    1.5287  -10.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.9757  -11.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505   -0.3124  -11.0413 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3985   -2.1992   -9.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8736   -2.5241   -7.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3308   -3.3948   -7.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0687   -1.6750   -7.3637 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3008   -1.6935   -8.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9591   -3.0477   -8.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5701   -3.9149   -9.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0919   -5.2074   -9.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0222   -5.6382   -8.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4613   -4.7645   -7.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9333   -3.4754   -7.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4331   -2.1128   -6.0132 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7406   -1.6867   -4.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9080   -0.7832   -4.9436 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1360   -2.3975   -3.5735 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.1170   -1.5448   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3952   -2.6265    1.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1967   -3.3993   -3.7744 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7654   -5.1305   -4.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247   -5.5876   -4.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8385   -6.6175   -5.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5276   -3.7608  -11.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910   -3.8193   -9.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8414   -1.9742   -8.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9557    0.7045   -8.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5544    2.4982  -10.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880    1.5486  -12.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8107   -1.4481   -9.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7051   -0.6416   -7.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0404   -1.3092   -9.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0505   -0.9937   -7.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8449   -3.6011  -10.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7587   -5.8849  -10.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3 38  1  0  0  0  0
  4 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  2  1  0  0  0  0
  4 39  1  1  0  0  0
  5  6  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
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 27 28  1  0  0  0  0
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 37 66  1  0  0  0  0
M  END
$$$$

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2023-07-11, 2631👍, 0💬