Molecule FYI-1007459

A

Molecule Summary:

ID: FYI-1007459
Names:
InChIKey: BJSXIKBHALJNME-YTFOTSKYSA-I
SMILES: [NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]

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

Molecule ID: FYI-1007459 Edit

Molecule Structure InChIKey: BJSXIKBHALJNME-YTFOTSKYSA-I

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1007459
FYIcenter.com

 46 45  0  0  1  0  0  0  0  0999 V2000
   19.3991    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.3991    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   20.6115    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8241    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0365    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2489    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0365    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1867    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1867    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    9.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5493    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  5  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
    7.2747    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   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  1  0  0  0
 23 42  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
 29 22  1  0  0  0  0
 30 29  2  0  0  0  0
 31 29  1  0  0  0  0
 32 31  1  6  0  0  0
 33 46  1  0  0  0  0
 34 32  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 38 36  1  0  0  0  0
 39 32  1  0  0  0  0
 40 39  2  0  0  0  0
 41 39  1  0  0  0  0
 42 41  1  6  0  0  0
 43 46  2  0  0  0  0
 44 42  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007459-3D
FYIcenter.com

 78 77  0  0  1  0  0  0  0  0999 V2000
    2.9610    6.5631   -1.0858 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1341    6.4140    0.3946 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7836    6.5487    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0673    7.8982    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6575    8.1551   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863    7.7715   -0.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    8.5659   -1.1977 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7418    5.0107    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158    4.3369   -0.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988    4.6030    1.8936 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286    3.4035    2.2014 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4471    2.1862    1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1080    0.8828    1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230   -0.3190    0.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4097   -0.0861   -0.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -1.4280    1.5164 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3347    3.7884    2.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557    4.7158    1.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2340    3.0207    2.8007 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7031    3.2162    2.8328 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3034    3.4640    1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8294    3.5077    1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3520    3.8228   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0013    4.9338   -0.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1139    2.9453   -0.5030 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.0834    4.3626    3.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3597    5.3324    3.9415 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2778    4.1860    4.5087 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8921    5.1646    5.4334 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9048    6.0257    6.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9762    5.2008    7.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9105    5.9736    7.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8902    7.2306    7.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1404    5.2510    8.6240 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.8488    4.4085    6.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6447    3.2313    6.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8813    5.1563    6.9438 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8398    4.6898    8.0023 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6120    3.4205    7.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5421    2.8593    8.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3241    1.5732    8.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1631    1.0418    7.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0728    1.1726    9.2924 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.8651    5.8195    8.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5700    6.3064    7.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8195    6.1949    9.6309 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5612    7.4914   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363    5.8290   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573    6.4247   -1.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8487    7.1834    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    6.3851    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1151    5.7408    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    8.7106    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1678    7.8938    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0330    5.3107    2.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320    3.1984    3.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230    2.3661    0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    2.0658    1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594    0.6739    2.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957    0.9719    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8519    2.4435    3.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0980    2.2768    3.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9364    4.4183    1.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9424    2.6866    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2416    2.5599    1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2042    4.3031    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8812    3.4155    4.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5136    5.8140    4.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3151    6.6511    5.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4650    6.7373    6.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5794    4.6562    7.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4537    4.4436    6.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9841    6.1363    6.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2160    4.4541    8.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1811    3.6242    6.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8977    2.6315    7.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9520    2.6665    9.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2904    3.6166    8.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 50  1  1  0  0  0
  3  4  1  0  0  0  0
  3 51  1  0  0  0  0
  3 52  1  0  0  0  0
  4  5  1  0  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  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 55  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 56  1  1  0  0  0
 12 13  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 13 14  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  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 61  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 20 62  1  1  0  0  0
 21 22  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 23  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 67  1  0  0  0  0
 29 30  1  0  0  0  0
 29 35  1  0  0  0  0
 29 68  1  6  0  0  0
 30 31  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 32  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 73  1  0  0  0  0
 38 39  1  0  0  0  0
 38 44  1  0  0  0  0
 38 74  1  1  0  0  0
 39 40  1  0  0  0  0
 39 75  1  0  0  0  0
 39 76  1  0  0  0  0
 40 41  1  0  0  0  0
 40 77  1  0  0  0  0
 40 78  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-07, 1307👍, 0💬