Molecule FYI-1007451

A

Molecule Summary:

ID: FYI-1007451
Names:
InChIKey: PKVWNYGXMNWJSI-CIUDSAMLSA-N
SMILES: NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]

Received at FYIcenter.com on: 2024-02-23

Molecule ID: FYI-1007451 Edit

Molecule Structure InChIKey: PKVWNYGXMNWJSI-CIUDSAMLSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1007451
FYIcenter.com

 28 27  0  0  1  0  0  0  0  0999 V2000
   12.1244    0.7000    0.0000 N   0  3  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
    3.6373    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    4.2000    0.0000 N   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   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
    6.0621    0.0000    0.0000 O   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
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 N   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
    4.8497    0.7000    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 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3 23  1  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  2  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  6  0  0  0
 13 23  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 12  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  6  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007451-3D
FYIcenter.com

 54 53  0  0  1  0  0  0  0  0999 V2000
    5.0090   -1.4564   -0.6789 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524   -0.1559   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247    0.5805   -1.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2942    0.2833    0.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0630    1.7856    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6952    2.2547    2.5413 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4465    3.7233    2.7456 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2031    1.9616    2.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7038    1.2793    3.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9276    2.5118    1.5403 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3938    2.4107    1.4754 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8151    2.3470    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3162    2.1270   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7020    2.2582   -1.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0173    2.5475   -1.8424 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9319    2.0757   -2.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9753    3.6535    2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6780    4.4678    1.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6170    3.7834    3.4822 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1102    4.8446    4.3855 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7239    6.2475    3.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3072    7.3643    4.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8845    8.7348    4.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4267    9.7592    4.9953 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1247    8.9536    3.3367 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4733    4.6651    5.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164    4.4553    5.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2795    4.6939    6.7694 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7137   -1.7886   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381   -2.0468   -0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3641    0.0467    0.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8027   -0.3057    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    1.9841    1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    2.3561    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116    1.7549    3.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9770    4.3181    2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7851    3.9966    3.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4538    3.9757    2.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5218    3.1746    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7269    1.5161    2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    3.2716   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2689    1.5362   -0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5960    1.1267    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9020    2.8502    0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6151    2.8849   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3028    2.7256   -2.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1934    2.9977    3.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2022    4.7444    4.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6318    6.3418    3.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0787    6.4018    2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4026    7.3146    4.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9724    7.2702    5.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9961    9.5944    5.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1585   10.7047    4.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  5  1  0  0  0  0
  6 35  1  1  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 40  1  1  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 20 48  1  1  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
$$$$

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2024-03-07, 1736👍, 0💬