Molecule FYI-1004549

A

Molecule Summary:

ID: FYI-1004549
Names:
InChIKey: GXJABQQUPOEUTA-RDJZCZTQSA-N
SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O

Received at FYIcenter.com on: 2023-09-13

Molecule ID: FYI-1004549 Edit

Molecule Structure InChIKey: GXJABQQUPOEUTA-RDJZCZTQSA-N

Molecule Structure SMILES String: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c2cnccn2)B(O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004549
FYIcenter.com

 28 29  0  0  1  0  0  0  0  0999 V2000
    8.4871    2.8000    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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
   12.1243    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    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
    1.2124    8.4000    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
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   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 N   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 N   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
    7.2745    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    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  4  1  0  0  0  0
  2  7  1  1  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  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
 17 12  1  0  0  0  0
 10 18  1  1  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 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 21  1  0  0  0  0
 27  1  1  0  0  0  0
 28  1  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004549-3D
FYIcenter.com

 53 54  0  0  1  0  0  0  0  0999 V2000
    1.3978    4.5623   -6.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    3.3545   -6.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458    3.8505   -6.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117    2.3278   -5.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486    1.6985   -5.0915 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1424    0.7616   -3.9902 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    0.9258   -2.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764    1.9093   -2.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   -0.1156   -1.6595 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3581   -0.2397   -1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127   -1.1765   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700   -2.2701   -0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9621   -3.0974    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012   -2.8455    1.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -1.7726    2.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464   -0.9389    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796   -1.3761   -2.1091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616   -1.6270   -2.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -0.8231   -1.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114   -2.8772   -2.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -3.1893   -2.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4415   -4.3351   -3.1257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059   -5.1839   -3.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   -4.8807   -3.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -3.7385   -3.2926 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2703    0.9184   -6.3316 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    1.2911   -6.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -0.1553   -7.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4457    5.2642   -7.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7156    5.1051   -5.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    4.2515   -6.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663    2.8545   -7.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1311    4.3585   -5.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820    4.5683   -7.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4161    2.9979   -7.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7084    2.8269   -4.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146    1.5064   -5.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2556    2.5072   -4.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -0.0699   -4.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3487    0.2064   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -0.5617   -2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477    0.7654   -1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516   -2.4754   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6336   -3.9272    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170   -3.4800    2.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871   -1.5782    3.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933   -0.1024    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -2.0694   -2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753   -2.5330   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917   -6.0884   -4.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651   -5.5396   -4.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    2.2559   -6.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740   -0.5001   -6.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5 38  1  1  0  0  0
  6  7  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  2  0  0  0  0
  9 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9  7  1  0  0  0  0
  9 40  1  1  0  0  0
 10 11  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  2  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 2388👍, 0💬