Molecule FYI-1007990

A

Molecule Summary:

ID: FYI-1007990
Names:
InChIKey: VPSHHQXIWLGVDD-ZLUOBGJFSA-N
SMILES: [NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)[O-]

Received at FYIcenter.com on: 2024-03-24

Molecule ID: FYI-1007990 Edit

Molecule Structure InChIKey: VPSHHQXIWLGVDD-ZLUOBGJFSA-N

Molecule Structure SMILES String: [NH3+][C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)[O-]

Download SDF Download SVG Structure in 2D SDF:

FYI-1007990
FYIcenter.com

 25 24  0  0  1  0  0  0  0  0999 V2000
   10.9119    5.6000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    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
    6.0621    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   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
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  1  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 18  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007990-3D
FYIcenter.com

 42 41  0     1  0  0  0  0  0999 V2000
    0.3596    0.2748   -1.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -0.6441    1.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949   -3.0502   -1.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3527    0.1886    0.8560 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -3.5075    1.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723    2.2726    0.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210    2.8528    0.8776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4599    1.8321   -0.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4402    3.4922   -1.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941    1.4717   -0.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424   -1.6416   -0.4025 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532    0.1603    0.1954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -2.5900    0.3549 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693   -1.6495   -0.1009 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9252   -2.8386   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062    1.4208   -0.0673 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8164   -0.3130   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092   -1.2614   -0.0485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0831   -1.1298    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    2.5616    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4441   -0.2052    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -3.1773   -0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835    1.3596    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415    3.0222    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3198    1.0990   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901   -1.7152    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024   -3.7394   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   -2.6322   -1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    1.6018   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436   -1.9692   -1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   -1.2013   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597   -0.3830    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    3.4459    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6301    2.2623    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4855   -0.5349    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606   -0.0143    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974   -3.3023   -0.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9214   -2.7404    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489   -3.2592   -0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094    0.1713    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599    3.1462    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3610    2.6816   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 19  2  0  0  0  0
  3 22  1  0  0  0  0
  3 39  1  0  0  0  0
  4 23  1  0  0  0  0
  4 40  1  0  0  0  0
  5 22  2  0  0  0  0
  6 23  2  0  0  0  0
  7 24  1  0  0  0  0
  7 41  1  0  0  0  0
  8 25  1  0  0  0  0
  8 42  1  0  0  0  0
  9 24  2  0  0  0  0
 10 25  2  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 22  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  1  0  0  0  0
 16 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 31  1  0  0  0  0
 20 24  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 25  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-04-14, 145👍, 0💬