Molecule FYI-1002530

A

Molecule Summary:

ID: FYI-1002530
Names:
InChIKey: WXIZXICELTWCHK-TXTPUJOMSA-O
SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](C=O)Cc1ccccc1

Received at FYIcenter.com on: 2023-04-08

Molecule ID: FYI-1002530 Edit

Molecule Structure InChIKey: WXIZXICELTWCHK-TXTPUJOMSA-O

Molecule Structure SMILES String: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)N[C@H](C=O)Cc1ccccc1

Download SDF Download SVG Structure in 2D SDF:

FYI-1002530
FYIcenter.com

 34 34  0  0  1  0  0  0  0  0999 V2000
    2.4249    0.0000    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
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    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 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  6  0  0  0
 13 12  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 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 26 12  1  0  0  0  0
 27  8  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 31  4  1  0  0  0  0
 32  2  1  0  0  0  0
 32 33  1  6  0  0  0
 34 32  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002530-3D
FYIcenter.com

 72 72  0  0  1  0  0  0  0  0999 V2000
    6.2143   -8.9588    4.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798   -8.3157    5.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2457   -9.4001    6.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7183   -7.3796    6.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663   -6.1816    5.3475 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1552   -5.4003    6.1094 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0971   -4.5803    5.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400   -4.4526    4.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0274   -3.8461    6.5359 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2330   -2.9353    7.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397   -3.0776    5.7844 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2748   -2.8058    6.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6218   -3.1460    7.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2614   -1.9569    5.4689 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6019   -2.5299    4.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5548   -1.8385    6.2434 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9344   -5.3016    5.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -5.0820    5.9427 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583   -4.7116    3.8316 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -3.9243    3.4648 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8163   -2.4964    3.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -3.9727    1.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2045   -4.5140    1.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464   -3.3936    1.5462 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053   -3.3972    0.1541 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4497   -2.2370   -0.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074   -1.1444   -0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789   -3.2722    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5274   -4.3479    0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639   -4.0048    1.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -4.9958    2.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901   -6.3367    2.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -6.6896    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -5.7018    0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489   -9.7573    3.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076   -9.3902    4.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840   -8.2223    3.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804   -7.7436    5.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983   -9.9970    6.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5188  -10.0782    6.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -8.9555    7.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6020   -7.9585    6.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2896   -6.9972    7.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6260   -6.5123    4.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9899   -5.3411    7.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5526   -4.6082    7.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6601   -2.1932    6.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8919   -2.3957    8.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5215   -3.5043    8.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8128   -2.9279    4.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8690   -0.9394    5.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0422   -3.5307    4.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3175   -1.8924    3.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7090   -2.6133    3.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9948   -2.7638    6.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322   -1.5547    7.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2293   -1.1793    5.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6040   -4.8166    3.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8112   -4.3950    3.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6578   -1.9822    3.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9904   -2.4855    5.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122   -1.9113    3.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754   -2.8976    2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630   -4.3192   -0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -2.4150   -1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9773   -3.3124   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595   -2.2838    0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263   -2.9639    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -4.7220    3.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469   -7.1068    2.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293   -7.7357    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -6.0036   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5 44  1  6  0  0  0
  6  7  1  0  0  0  0
  6 45  1  0  0  0  0
  7  8  2  0  0  0  0
  9 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9  7  1  0  0  0  0
  9 46  1  1  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 50  1  0  0  0  0
 12 13  2  0  0  0  0
 14 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 12  1  0  0  0  0
 14 51  1  6  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 58  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 59  1  1  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 63  1  0  0  0  0
 25 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 24  1  0  0  0  0
 25 64  1  6  0  0  0
 26 27  2  0  0  0  0
 26 65  1  0  0  0  0
 28 29  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  2  0  0  0  0
 30 31  2  0  0  0  0
 30 68  1  0  0  0  0
 31 32  1  0  0  0  0
 31 69  1  0  0  0  0
 32 33  2  0  0  0  0
 32 70  1  0  0  0  0
 33 34  1  0  0  0  0
 33 71  1  0  0  0  0
 34 72  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-13, 677👍, 0💬