Molecule FYI-1011104

A

Molecule Summary:

ID: FYI-1011104
Names:
InChIKey: AVKUERGKIZMTKX-DEKYYXRVSA-N
SMILES: CC3(C)SC2[C@@H](NC(=O)[C@H](N)c1ccccc1)C(=O)N2[C@@H]3C(=O)O

Received at FYIcenter.com on: 2024-07-29

Molecule ID: FYI-1011104 Edit

Molecule Structure InChIKey: AVKUERGKIZMTKX-DEKYYXRVSA-N

Molecule Structure SMILES String: CC3(C)SC2[C@@H](NC(=O)[C@H](N)c1ccccc1)C(=O)N2[C@@H]3C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1011104
FYIcenter.com

 25 27  0  0  1  0  0  0  0  0999 V2000
   11.9123    3.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370    3.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5638    1.8540    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8708    1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5084    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8607    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7518    2.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    3.6143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    4.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3270    6.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.3043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.7043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1499    2.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7855    1.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    2.9590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 11  2  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  1  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
  7 23  1  6  0  0  0
 24 23  1  0  0  0  0
  2 25  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011104-3D
FYIcenter.com

 43 45  0     1  0  0  0  0  0999 V2000
   -1.5225   -0.0986    2.0648 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939    1.3589   -2.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073   -1.6921   -1.4277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4236    0.5777   -1.6025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9867    2.4442   -0.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1800    0.9212   -0.2275 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917    1.5195    0.8820 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2611    1.9024    0.6669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8134    1.4279    1.0982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7991   -1.0189    1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -0.4502   -0.3568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5861    2.0739    0.4405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1074    1.4624   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816   -2.5147    1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724   -0.7535    1.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8706   -0.4311   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933    1.7554    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829    1.0504    0.8528 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2726   -0.3328    0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280   -1.4081    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864   -0.4893   -0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031   -2.6820    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2613   -1.7632   -1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -2.8595   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5566    2.1176    1.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564   -0.9916   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941    3.1687    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109   -2.9008    2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088   -3.0914    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4887   -2.7329    0.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940   -1.0585    2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4535    0.3045    1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594   -1.3228    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226    0.9355    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.9676    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240   -1.7009   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578    1.4912    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010    2.8057    1.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904   -1.2809    1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    0.3460   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -3.5355    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8935   -1.9012   -2.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549   -3.8512   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-06, 1427👍, 0💬