Molecule FYI-1007896

A

Molecule Summary:

ID: FYI-1007896
Names:
InChIKey: KIBYBBAYUGNTRO-YUOXTWMHSA-N
SMILES: CC(O)C(NC(=O)[C@@H](C)NC(=O)CN)C(=O)C(C)CO

Received at FYIcenter.com on: 2024-03-20

Molecule ID: FYI-1007896 Edit

Molecule Structure InChIKey: KIBYBBAYUGNTRO-YUOXTWMHSA-N

Molecule Structure SMILES String: CC(O)C(NC(=O)[C@@H](C)NC(=O)CN)C(=O)C(C)CO

Download SDF Download SVG Structure in 2D SDF:

FYI-1007896
FYIcenter.com

 20 19  0  0  1  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   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
    3.6373    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    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
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    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  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  8  1  0  0  0  0
  8 10  1  1  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  4  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007896-3D
FYIcenter.com

 43 42  0  0  1  0  0  0  0  0999 V2000
    3.1321    0.8931   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5643   -0.0019   -0.1516 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8723   -1.3664   -0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0692    0.3698    1.2672 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4895   -0.5047    2.2923 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686   -0.2352    2.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961    0.7461    2.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309   -1.2467    3.9528 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6878   -0.5297    5.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175   -1.8743    3.5577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7522   -3.1492    3.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -3.8683    4.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327   -3.6177    3.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590   -2.4797    3.3310 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945    0.2225    1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1984   -0.6276    0.7004 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3418    1.1281    2.3508 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9048    0.8522    3.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8518    0.9051    2.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2907    1.2635    0.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851    0.5516   -2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2258    0.8517   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289    1.9344   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    0.0751   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -1.4347   -0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    1.4116    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127   -1.4674    2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5947   -2.0257    4.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406    0.2867    5.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444   -0.0968    5.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529   -1.2164    6.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335   -1.3351    3.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339   -4.3200    4.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128   -4.1319    2.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907   -1.9729    4.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990   -2.8558    3.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1142    2.1640    2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9195   -0.2223    4.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    1.2133    3.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5575    1.3553    4.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1369   -0.1358    2.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3973    1.5361    2.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9895    0.5451    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  1  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
$$$$

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