Molecule FYI-1005387

A

Molecule Summary:

ID: FYI-1005387
Names:
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
SMILES: Nc3nc2ncc(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)nc2c(=O)[nH]3

Received at FYIcenter.com on: 2023-10-27

Molecule ID: FYI-1005387 Edit

Molecule Structure InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N

Molecule Structure SMILES String: Nc3nc2ncc(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)nc2c(=O)[nH]3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005387
FYIcenter.com

 32 34  0  0  1  0  0  0  0  0999 V2000
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  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
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    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
    7.2747    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    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
   12.1244    4.9000    0.0000 N   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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  6  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19  3  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 21  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  2  0  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31 24  1  0  0  0  0
 32 30  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005387-3D
FYIcenter.com

 51 53  0     1  0  0  0  0  0999 V2000
    7.8639    2.1057   -1.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    1.4582    2.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8603    1.7886   -2.3845 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689   -3.5749   -0.9839 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2061   -2.6225    0.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5890    2.3275    0.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078    0.9130   -0.1208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    0.0022    0.1226 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7597    0.3856    0.6113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6696   -1.2894   -0.8254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4931   -2.1638   -0.3085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2238    0.9915   -0.4182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7672   -0.5139   -1.3412 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    1.1265   -0.0566 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8998   -0.1291    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7887   -1.3355   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    1.0998    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    0.8124    0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5722    1.6850   -1.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712    0.2734    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216   -0.4032    1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    0.4195    1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8871    0.9359   -0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754    0.1500    1.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345    0.6664   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5540   -2.5519   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9855    0.1140    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3680   -1.1359   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1186    0.7730   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1435    2.4821   -2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9479   -2.2032   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9783   -4.3595   -0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9938   -1.4485   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4937    0.1908   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
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  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 27  1  0  0  0  0
  4 49  1  0  0  0  0
  5 27  2  0  0  0  0
  6 31  2  0  0  0  0
  7 14  1  0  0  0  0
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  8 21  1  0  0  0  0
  8 43  1  0  0  0  0
  9 26  1  0  0  0  0
  9 28  2  0  0  0  0
 10 29  1  0  0  0  0
 10 32  1  0  0  0  0
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 11 29  2  0  0  0  0
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 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  2  0  0  0  0
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 21 39  1  0  0  0  0
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 23 25  2  0  0  0  0
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 25 45  1  0  0  0  0
 26 30  2  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 30 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-02, 1820👍, 0💬