Molecule FYI-1014151

A

Molecule Summary:

ID: FYI-1014151
Names:
InChIKey: NWGBAYRLEVCTQZ-NZVIBCOVSA-N
SMILES: CC(C)[C@@H]2NC(=O)[C@@H](CCO)NC(=O)[C@@H]1CC[C@@H](O)C(=O)N1C(=O)[C@@H](CCO)NC(=O)[C@@H](CCO)N(C)C(=O)C(NC(=O)CO)([C@H](C)O)OC2=O

Received at FYIcenter.com on: 2025-03-06

Molecule ID: FYI-1014151 Edit

Molecule Structure InChIKey: NWGBAYRLEVCTQZ-NZVIBCOVSA-N

Molecule Structure SMILES String: CC(C)[C@@H]2NC(=O)[C@@H](CCO)NC(=O)[C@@H]1CC[C@@H](O)C(=O)N1C(=O)[C@@H](CCO)NC(=O)[C@@H](CCO)N(C)C(=O)C(NC(=O)CO)([C@H](C)O)OC2=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1014151
FYIcenter.com

 51 52  0  0  1  0  0  0  0  0999 V2000
    7.2793   12.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661   11.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529   12.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661   10.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    9.8063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   10.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   11.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    9.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132   10.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132   11.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    8.4053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    7.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    6.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    3.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008    4.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    3.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    5.6035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    4.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    3.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793    3.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    4.2026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2793    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7057    1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2793    5.6035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    6.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    6.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0214    5.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    7.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7057    7.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6208    5.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9189    7.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7057    8.4053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7057    9.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8393   10.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9189   10.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9189   11.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2793    8.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2793    9.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3191   10.5311    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  2  1  1  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
  8  9  1  6  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  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  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  6  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 15 22  1  1  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 25 26  1  6  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
 32 33  1  6  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 32  1  0  0  0  0
 37 36  1  0  0  0  0
 38 36  1  0  0  0  0
 39 38  2  0  0  0  0
 40 38  1  0  0  0  0
 41 40  1  0  0  0  0
 41 42  1  6  0  0  0
 43 41  1  0  0  0  0
 44 40  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  2  0  0  0  0
 47 45  1  0  0  0  0
 48 47  1  0  0  0  0
 49 40  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  2  0  0  0  0
 50  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014151-3D
FYIcenter.com

 99100  0  0  1  0  0  0  0  0999 V2000
    0.7322   -0.9530   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195   -0.5974   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900   -1.2774   -1.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -0.8222    1.3057 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1421    0.1695    2.3371 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466    0.6587    2.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612    0.0093    2.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    2.2242    3.1014 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0121    2.7695    3.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348    4.1148    4.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588    4.3357    4.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806    2.9697    1.9996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    4.3399    1.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067    5.1737    2.6569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920    4.8126    0.1681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2762    3.5559   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151    2.5903   -0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    3.3194   -0.6800 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6202    3.6629   -1.9878 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194    4.4040    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5572    4.3602    1.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    5.4259   -0.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    6.4014   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737    7.0696   -1.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    6.5659   -0.6322 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2996    5.9462    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256    5.9661    1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    5.0310    2.2545 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3916    6.0389   -1.8373 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284    5.5874   -1.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540    6.3517   -1.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039    4.0155   -1.8745 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3267    3.8891   -3.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3944    2.4956   -3.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887    2.5851   -5.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493    3.2287   -0.7721 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0723    3.5611   -0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130    1.8491   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921    1.1680   -1.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030    1.1543    0.9309 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3001    1.2814    1.7535 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5227    0.6952    1.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8719   -0.1607    0.9374 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4243    1.2821    2.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8596    2.4620    3.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472    1.8252    1.7959 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0960    1.2391    3.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153    1.5939    1.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430   -0.2875    0.7321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4818   -1.0539    1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8728   -1.9791    2.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495   -0.8397   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662   -0.2683    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961   -1.9773   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2949    0.4627   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451   -2.3615   -1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553   -1.0518   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.8924   -2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812   -1.8023    1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7016    0.2088    3.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    2.1977    3.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4691    2.0520    4.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223    2.7089    2.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    4.0959    5.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991    4.9781    3.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    4.3726    3.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135    2.3900    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614    5.5538   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802    2.9993   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450    3.8694   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711    1.9089   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552    1.9644    0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469    2.7105   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521    2.8235   -2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8461    7.6496   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    6.2610    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447    4.8765    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    6.9447    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4436    5.5390    0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    5.5327    3.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    5.5685   -2.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    3.6031   -1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905    4.4468   -3.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.4150   -3.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4946    1.9222   -3.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2852    1.9773   -3.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057    2.8089   -5.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2271    4.6419   -0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6188    3.1474   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952    3.1385    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3111    2.1022    2.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3986    1.5454    2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5443    0.5408    3.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2340    3.2349    2.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659    2.8985    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4028    0.1877    3.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604    1.2690    3.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8305    1.7626    3.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999    1.0877    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 55  1  0  0  0  0
  3 56  1  0  0  0  0
  3 57  1  0  0  0  0
  3 58  1  0  0  0  0
  4  5  1  0  0  0  0
  4 50  1  0  0  0  0
  4 59  1  1  0  0  0
  5  6  1  0  0  0  0
  5 60  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 61  1  1  0  0  0
  9 10  1  0  0  0  0
  9 62  1  0  0  0  0
  9 63  1  0  0  0  0
 10 11  1  0  0  0  0
 10 64  1  0  0  0  0
 10 65  1  0  0  0  0
 11 66  1  0  0  0  0
 12 13  1  0  0  0  0
 12 67  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 15 68  1  6  0  0  0
 16 17  1  0  0  0  0
 16 69  1  0  0  0  0
 16 70  1  0  0  0  0
 17 18  1  0  0  0  0
 17 71  1  0  0  0  0
 17 72  1  0  0  0  0
 18 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 73  1  1  0  0  0
 19 74  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 75  1  1  0  0  0
 26 27  1  0  0  0  0
 26 76  1  0  0  0  0
 26 77  1  0  0  0  0
 27 28  1  0  0  0  0
 27 78  1  0  0  0  0
 27 79  1  0  0  0  0
 28 80  1  0  0  0  0
 29 30  1  0  0  0  0
 29 81  1  0  0  0  0
 30 32  1  0  0  0  0
 30 31  2  0  0  0  0
 32 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 82  1  1  0  0  0
 33 34  1  0  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 34 35  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 35 87  1  0  0  0  0
 36 38  1  0  0  0  0
 36 37  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
 37 90  1  0  0  0  0
 38 40  1  0  0  0  0
 38 39  2  0  0  0  0
 40 49  1  0  0  0  0
 40 41  1  0  0  0  0
 40 46  1  0  0  0  0
 41 42  1  0  0  0  0
 41 91  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 92  1  0  0  0  0
 44 93  1  0  0  0  0
 45 94  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 95  1  1  0  0  0
 47 96  1  0  0  0  0
 47 97  1  0  0  0  0
 47 98  1  0  0  0  0
 48 99  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-03-12, 687👍, 0💬