Molecule FYI-1001993

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Molecule Summary:

ID: FYI-1001993
SMILES: N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O

Received at FYIcenter.com on: 2023-01-12

Molecule ID: FYI-1001993 Edit

Molecule Structure SMILES String: N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1001993
FYIcenter.com

 20 19  0  0  1  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   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 C   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
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 S   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
   14.5492    1.4000    0.0000 O   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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  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  1  0  0  0  0
 11  8  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 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18  2  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001993-3D
FYIcenter.com

 37 36  0  0  1  0  0  0  0  0999 V2000
   -0.0033    0.7604    1.5644 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -0.3939    0.7692 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0482   -1.5308    1.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574   -1.1450    2.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -2.3539    3.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624   -3.4041    2.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065   -2.1683    4.6011 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397   -3.2547    5.4928 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7944   -3.6899    5.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0146   -2.3646    5.5548 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153   -2.7968    6.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426   -1.6913    7.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440   -3.7065    7.9254 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4222   -3.3632    9.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9246   -4.5441   10.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798   -5.6083    9.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351   -4.3166   11.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527   -0.8895   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7700   -2.0094   -0.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472    0.1109   -0.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723    1.1678    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    0.4011    2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845   -0.0240    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303   -2.3662    0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546   -1.9230    2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056   -0.3392    3.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765   -0.7804    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768   -1.3681    5.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690   -4.1045    5.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9290   -4.0214    4.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0634   -4.5391    5.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2601   -1.3611    5.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196   -4.6228    7.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954   -3.1166    9.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801   -2.5016    9.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312   -3.4269   11.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2302    0.8872    0.1713 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
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  6  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  6  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  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
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
$$$$

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2023-02-05, 3343👍, 0💬