Molecule FYI-1002125

A

Molecule Summary:

ID: FYI-1002125
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-1002125 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-1002125
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-1002125-3D
FYIcenter.com

 66 68  0  0  1  0  0  0  0  0999 V2000
    7.1537    4.6214   11.1489 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1839    4.4771   10.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9497    4.9037   10.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2950    3.9198    8.9853 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3813    2.7190    8.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6237    1.5599    9.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4505    0.4715    9.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2722   -0.3024   10.5572 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3613    0.3330   11.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    1.4605   10.8150 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7044    3.5989    8.7033 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2531    3.7663    7.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5990    4.2711    6.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6888    3.2018    7.2533 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7384    3.7132    8.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1103    5.1665    8.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1817    6.1787    8.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4516    7.4985    7.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6697    7.8270    7.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368    6.8434    7.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3611    5.5174    7.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1322    3.4355    5.8711 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6390    2.6623    4.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9385    1.6713    5.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0893    3.0671    3.4119 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7744    1.8204    2.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1587    1.8941    1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5027    1.7782    0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8515    1.7115   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8625    1.7627   -1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5260    1.8998   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1745    1.9679    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0026    4.2209    3.3878 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5672    5.5137    3.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3862    5.8417    3.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6890    6.5597    3.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2748    7.8323    3.6669 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    4.7109   10.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032    4.7375    8.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312    3.0182    8.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999    2.3896    7.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1176    0.1851    8.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7169   -1.1862   10.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0342   -0.0746   12.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2723    3.3498    9.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5962    2.1164    7.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4113    3.5599    9.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6450    3.1018    8.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2244    5.9531    8.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    8.2655    8.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8637    8.8511    7.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5970    7.1112    6.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1221    4.7604    7.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3183    4.4013    5.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1821    3.3311    2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6677    1.5934    3.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1238    0.9411    2.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2888    1.7049    1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8934    1.5964   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1313    1.6843   -2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7530    1.9325   -1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1225    2.0441    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9906    4.0407    3.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0210    6.6571    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5333    6.2312    3.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3258    7.9042    3.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
  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  6  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
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  2  0  0  0  0
  9 44  1  0  0  0  0
 11 12  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  2  0  0  0  0
 14 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 12  1  0  0  0  0
 14 46  1  1  0  0  0
 15 16  1  0  0  0  0
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 15 48  1  0  0  0  0
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 19 20  2  0  0  0  0
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 22 23  1  0  0  0  0
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 25 33  1  0  0  0  0
 25 26  1  0  0  0  0
 25 23  1  0  0  0  0
 25 55  1  6  0  0  0
 26 27  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  2  0  0  0  0
 28 29  2  0  0  0  0
 28 58  1  0  0  0  0
 29 30  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  2  0  0  0  0
 30 60  1  0  0  0  0
 31 32  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 33 34  1  0  0  0  0
 33 63  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 64  1  0  0  0  0
 36 65  1  0  0  0  0
 37 66  1  0  0  0  0
M  END
$$$$

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2023-07-11, 2182👍, 0💬