Molecule FYI-1014477

A

Molecule Summary:

ID: FYI-1014477
Names:
InChIKey: GMXSSZUVDNPRMA-FXQIFTODSA-N
SMILES: N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(=O)O)C(=O)O

Received at FYIcenter.com on: 2025-04-21

Molecule ID: FYI-1014477 Edit

Molecule Structure InChIKey: GMXSSZUVDNPRMA-FXQIFTODSA-N

Molecule Structure SMILES String: N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(=O)O)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1014477
FYIcenter.com

 26 25  0  0  1  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3 22  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  6  0  0  0
 10 22  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  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  9  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  1  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014477-3D
FYIcenter.com

 50 49  0     1  0  0  0  0  0999 V2000
    5.6093    2.6233   -0.4666 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490    1.4304    1.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321    0.2773   -1.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7768   -0.3256    1.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126    1.3697    2.1472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604    4.2483   -2.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5949    4.2524   -0.8035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532    0.2223    0.3980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521    1.1349   -0.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839   -3.5101   -0.3712 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9429   -1.1724    0.8666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255   -5.9058   -0.5372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727   -4.7213   -1.3971 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    0.2011   -0.2532 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5058   -1.2283   -0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252   -2.1095    0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    0.9788    0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533    1.8613    0.5524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0997   -3.5318    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    0.2592   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717    0.2425    0.6019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2456    2.4790   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039    0.8746   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777    0.9683    1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553    3.7375   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705   -4.6563   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    0.7420   -1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312   -1.1996   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2455   -1.7045   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235   -1.6657    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -2.1584    1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    0.1791    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305    2.6393    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991    0.7052   -0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844   -4.1085    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741   -3.9924   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440    0.7512    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2149    2.7624   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263    1.7607   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768    0.3558   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7655    0.8267    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643   -1.5780    1.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7591   -1.2562    1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8217    2.8611   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3206   -0.8826    2.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853    5.0648   -2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4401   -6.0416   -0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7997   -6.7399   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966   -3.8806   -1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4705   -5.6074   -1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 44  1  0  0  0  0
  2 17  2  0  0  0  0
  3 20  2  0  0  0  0
  4 24  1  0  0  0  0
  4 45  1  0  0  0  0
  5 24  2  0  0  0  0
  6 25  1  0  0  0  0
  6 46  1  0  0  0  0
  7 25  2  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 32  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 34  1  0  0  0  0
 10 19  1  0  0  0  0
 10 26  2  0  0  0  0
 11 21  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 26  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 26  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 33  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 25  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-04-26, 1334👍, 0💬