Molecule FYI-1007454

A

Molecule Summary:

ID: FYI-1007454
Names:
InChIKey: BUZMZDDKFCSKOT-CIUDSAMLSA-N
SMILES: [NH3+][C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-]

Received at FYIcenter.com on: 2024-02-23

Molecule ID: FYI-1007454 Edit

Molecule Structure InChIKey: BUZMZDDKFCSKOT-CIUDSAMLSA-N

Molecule Structure SMILES String: [NH3+][C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)[O-]

Download SDF Download SVG Structure in 2D SDF:

FYI-1007454
FYIcenter.com

 28 27  0  0  1  0  0  0  0  0999 V2000
   12.1244    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    4.2000    0.0000 O   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
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   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
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   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
    2.4249    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
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3 23  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  2  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 23  2  0  0  0  0
 14 12  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 16  1  0  0  0  0
 19 12  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  6  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007454-3D
FYIcenter.com

 51 50  0  0  1  0  0  0  0  0999 V2000
    1.2677   -0.7571    0.0062 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5705    0.0117   -0.0197 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3372    1.2726   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    2.1380   -1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2774    3.3676   -1.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1701    3.6231   -2.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522    4.1687   -1.9938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354    0.3439    1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    0.5704    2.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2643    0.2944    1.7578 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7790    0.5309    3.1221 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2223   -0.4688    4.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.1803    5.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2689   -1.2631    6.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119   -1.8665    6.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529   -1.4860    7.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3127    0.3937    3.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9296   -0.4202    3.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9061    1.2431    2.1655 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3349    1.2775    1.7635 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0493   -0.0822    1.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5460   -0.0238    1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2178   -1.3659    1.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6704   -2.4079    2.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5499   -1.2963    1.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4205    1.8708    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090    1.8244   -0.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5231    2.3793   -0.0191 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8712   -0.9348   -0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887   -0.2184    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844   -1.6489    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079   -0.6564   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428    1.8753   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9647    0.9916   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748    1.5668   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9535    2.4703   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940    3.8332   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9786    0.2407    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177    1.5582    3.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.4909    3.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1273   -0.4503    4.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153    0.7764    5.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960   -0.1180    5.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9852   -0.9791    7.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3536    1.9035    1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8137    1.9885    2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5593   -0.8115    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9663   -0.4793    2.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0218    0.6855    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7273    0.2811    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8260   -0.3998    1.2260 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  8  1  0  0  0  0
  2 32  1  6  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 39  1  1  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 44  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 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 20 46  1  1  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-07, 2045👍, 0💬