Molecule FYI-1002433

A

Molecule Summary:

ID: FYI-1002433
Names:
InChIKey: GUTXMPQWQSOAIY-HOTGVXAUSA-N
SMILES: O=C(O)[C@H](CSSC[C@H](NC(=O)c1ccccc1)C(=O)O)NC(=O)c2ccccc2

Received at FYIcenter.com on: 2023-03-21

Molecule ID: FYI-1002433 Edit

Molecule Structure InChIKey: GUTXMPQWQSOAIY-HOTGVXAUSA-N

Molecule Structure SMILES String: O=C(O)[C@H](CSSC[C@H](NC(=O)c1ccccc1)C(=O)O)NC(=O)c2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002433
FYIcenter.com

 30 31  0  0  1  0  0  0  0  0999 V2000
    7.2747    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   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
    8.4871    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    0.0000 C   0  0  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
   13.3369    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    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
    3.6373    4.2000    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
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    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
    1.2125    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
  2  1  1  0  0  0  0
  3  2  2  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  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  6  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  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19  9  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
  4 22  1  6  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002433-3D
FYIcenter.com

 50 51  0     1  0  0  0  0  0999 V2000
   -0.2974    1.2914    0.0149 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734    3.0981    0.0443 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0268   -2.0890    0.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847    2.2576   -2.3137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193   -1.3091    2.7154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844    3.9569   -0.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1431    1.2574    1.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382   -0.4954    1.4685 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793   -0.0117    0.8386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281    0.6684   -0.3666 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    0.1190    1.8014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8545    1.9775    0.0612 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6619    1.3648    1.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035    2.6644    0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763   -1.1454    1.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2877    2.8440   -1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    0.5778    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598   -0.4747    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8041    0.3709   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343   -1.7436   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8113    1.3103   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7996   -2.7999    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185   -0.7630   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761   -1.8791   -1.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7327    1.1160   -1.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -3.9913    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401   -0.9573   -1.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -3.0707   -2.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6473   -0.0177   -2.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481   -4.1267   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3074    2.2499    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8921    2.2022    0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106   -2.7120    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -1.5339   -0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532   -1.0938   -2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5165    1.8477   -1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438   -4.8130    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785   -1.8435   -2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -3.1792   -3.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -0.1699   -2.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -5.0548   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -2.8984    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769    2.8303   -3.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 49  1  0  0  0  0
  4 16  1  0  0  0  0
  4 50  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 18  2  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
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 11 31  1  0  0  0  0
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 12 32  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
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 39  1  0  0  0  0
 22 26  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  2  0  0  0  0
 23 41  1  0  0  0  0
 24 28  2  0  0  0  0
 24 42  1  0  0  0  0
 25 29  2  0  0  0  0
 25 43  1  0  0  0  0
 26 30  2  0  0  0  0
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 27 29  1  0  0  0  0
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 28 30  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
$$$$

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2023-04-05, 1442👍, 0💬