Molecule FYI-1002112

A

Molecule Summary:

ID: FYI-1002112
Names:
InChIKey: RCDNMJXJSNNIJY-DEEBEREGSA-N
SMILES: CC(C)[C@@H]4CC[C@H](C(=O)N[C@H](CC1C=CC=CC1)C(=O)N[C@@H](CC2C=CC=CC2)C(=O)NCc3cccs3)CC4

Received at FYIcenter.com on: 2023-01-31

Molecule ID: FYI-1002112 Edit

Molecule Structure InChIKey: RCDNMJXJSNNIJY-DEEBEREGSA-N

Molecule Structure SMILES String: CC(C)[C@@H]4CC[C@H](C(=O)N[C@H](CC1C=CC=CC1)C(=O)N[C@@H](CC2C=CC=CC2)C(=O)NCc3cccs3)CC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002112
FYIcenter.com

 40 43  0  0  1  0  0  0  0  0999 V2000
   14.5493    4.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.9834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120   12.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.7835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2785    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459    2.2529    0.0000 S   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  2  1  1  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9  4  1  0  0  0  0
  7 10  1  1  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  1  0  0  0
 14 13  1  0  0  0  0
 15 14  1  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
 20 19  1  0  0  0  0
 20 15  1  0  0  0  0
 21 13  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  6  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 31 26  1  0  0  0  0
 32 24  1  0  0  0  0
 33 32  2  0  0  0  0
 34 32  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 38 37  1  0  0  0  0
 39 38  2  0  0  0  0
 40 39  1  0  0  0  0
 40 36  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002112-3D
FYIcenter.com

 85 88  0  0  1  0  0  0  0  0999 V2000
   -0.7068   -4.6261    5.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -5.3960    6.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9730   -6.4509    6.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944   -5.9670    5.7254 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3584   -6.8759    4.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -7.5677    4.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1762   -8.3920    5.4116 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3284   -9.6533    5.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943  -10.1312    6.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973  -10.2804    4.7071 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805  -11.5080    4.8498 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5241  -12.0880    3.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6403  -12.6481    2.5181 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2611  -13.8920    3.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280  -15.1287    2.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495  -15.3489    1.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511  -14.3406    0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0762  -12.9423    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899  -11.1341    5.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755  -10.8396    4.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394  -11.0436    6.9063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852  -10.3593    7.5516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9630  -11.2142    7.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0412  -12.2894    8.8542 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.8225  -11.7403   10.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8415  -11.3713   11.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2111  -11.4321   10.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5173  -12.2145    9.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4345  -13.0014    8.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220   -9.5800    8.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747   -9.6905    9.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1418   -8.7141    9.3597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -7.7791   10.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446   -7.5102   11.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367   -8.1940   12.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232   -7.6200   13.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7133   -6.4969   12.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913   -6.1695   11.1313 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3655   -7.4111    6.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838   -6.6521    6.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -4.1179    5.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454   -5.2923    4.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562   -3.8604    4.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -4.6760    6.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -7.2338    5.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9293   -5.9931    6.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850   -6.9214    7.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193   -5.1015    5.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030   -6.2777    3.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776   -7.6344    4.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -6.8014    3.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322   -8.1829    3.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700   -8.7914    5.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5057   -9.7320    3.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142  -12.2374    5.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292  -12.8758    3.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217  -11.2888    2.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182  -11.8839    2.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100  -13.7646    3.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871  -16.0062    3.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5851  -16.3606    1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380  -14.5282    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880  -12.2257    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753  -12.7963    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647  -10.9205    7.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648   -9.5642    6.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726  -11.7185    6.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7985  -10.5160    7.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814  -13.0554    8.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8032  -11.6836   10.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781  -11.0116   12.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645  -10.8698   11.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5479  -12.3098    9.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7428  -13.2034    7.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3666  -13.9737    9.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448   -8.5794    8.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047   -6.8594    9.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658   -8.1715   10.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   -9.0626   12.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096   -7.9988   14.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5144   -5.8513   12.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387   -6.6758    6.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331   -7.9266    7.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104   -5.8889    7.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114   -7.3698    7.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 44  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  4  5  1  0  0  0  0
  4 40  1  0  0  0  0
  4 48  1  6  0  0  0
  5  6  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6  7  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 53  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 54  1  0  0  0  0
 11 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 10  1  0  0  0  0
 11 55  1  1  0  0  0
 12 13  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 58  1  0  0  0  0
 14 15  2  0  0  0  0
 14 59  1  0  0  0  0
 15 16  1  0  0  0  0
 15 60  1  0  0  0  0
 16 17  2  0  0  0  0
 16 61  1  0  0  0  0
 17 18  1  0  0  0  0
 17 62  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 65  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 22 66  1  6  0  0  0
 23 24  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 24 69  1  0  0  0  0
 25 26  2  0  0  0  0
 25 70  1  0  0  0  0
 26 27  1  0  0  0  0
 26 71  1  0  0  0  0
 27 28  2  0  0  0  0
 27 72  1  0  0  0  0
 28 29  1  0  0  0  0
 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 76  1  0  0  0  0
 33 34  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 34 35  2  0  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 35 79  1  0  0  0  0
 36 37  2  0  0  0  0
 36 80  1  0  0  0  0
 37 38  1  0  0  0  0
 37 81  1  0  0  0  0
 39 40  1  0  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 40 84  1  0  0  0  0
 40 85  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-11, 2096👍, 0💬