Molecule FYI-1014979

A

Molecule Summary:

ID: FYI-1014979
Names:
InChIKey: MHYJVVOCTZCDOE-QAETUUGQSA-N
SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)CN)C(=O)O

Received at FYIcenter.com on: 2025-06-12

Molecule ID: FYI-1014979 Edit

Molecule Structure InChIKey: MHYJVVOCTZCDOE-QAETUUGQSA-N

Molecule Structure SMILES String: N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)CN)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1014979
FYIcenter.com

 43 44  0  0  1  0  0  0  0  0999 V2000
   13.0392    8.3789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4315    8.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2544    7.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6850    6.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6467    7.5389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5836    6.4985    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
   18.8625    7.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7162    8.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    8.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2925    5.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9610    4.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3329    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4655    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4023    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7023    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.8000    0.0000 N   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
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    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
    7.2747    0.7000    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
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    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
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   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 N   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
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7 27  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  1  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 27  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  1  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  6  0  0  0
 27 36  1  0  0  0  0
 28 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
 33 26  1  0  0  0  0
 34 33  2  0  0  0  0
 35 33  1  0  0  0  0
 36 35  1  6  0  0  0
 37 42  1  0  0  0  0
 38 36  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014979-3D
FYIcenter.com

 84 85  0  0  1  0  0  0  0  0999 V2000
   14.1583    1.3343   -5.6807 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4683    1.1469   -4.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7338    0.9657   -4.0282 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5833    1.1117   -3.4297 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1521    1.0561   -3.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4106    0.8688   -2.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8935    0.9200   -2.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0819    0.6725   -1.2633 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6473    0.6081   -1.6169 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7536   -0.1362   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -0.7635    0.1143 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2733   -0.1129   -1.3318 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7650   -1.4964   -1.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004   -2.5539   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358   -3.8984   -1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7873   -4.1450   -2.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121   -4.8198   -0.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188    0.9041   -2.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9119    1.7285   -2.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0886    1.6912   -1.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8429    2.7805   -3.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428    4.0730   -3.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443    4.4470   -3.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4776    3.6141   -3.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    5.8775   -2.7526 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9666    5.8763   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045    7.3211   -0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    8.1197   -1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762    7.1467   -3.0520 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0989    7.7392   -4.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8261    8.9508   -4.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    6.9167   -5.5415 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5397    6.1509   -5.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    4.9633   -6.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.9059   -6.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8106    5.9175   -5.9775 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1258    6.3077   -6.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6117    7.2748   -5.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9836    5.4958   -7.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4060    4.2197   -6.5806 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3166    1.7734   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4010    2.0001    0.3282 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2205    2.5182    0.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0014    1.2955   -6.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4474    1.2582   -4.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9148    1.3394   -3.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8940    0.6081   -2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9121    0.2275   -4.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8306    1.9894   -4.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7347    1.6552   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6963   -0.0897   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6130    0.1574   -3.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6146    1.8885   -2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3633   -0.2836   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3791    0.9624   -2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126    0.1883   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7073   -1.4145   -2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969   -1.8295   -2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -2.2172    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546   -2.7307   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817   -4.4757    0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100    0.9727   -3.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    2.8974   -3.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965    2.4260   -4.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    4.6654   -2.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1179    6.0175   -3.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564    5.1802   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    5.6048   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751    7.5091   -0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957    7.5907    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4405    8.8151   -2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7698    8.6847   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650    7.6294   -6.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715    6.7758   -5.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3747    5.8063   -4.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221    5.0905   -7.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593    4.0342   -5.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252    5.1638   -7.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880    3.9260   -6.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8661    6.0962   -7.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4386    5.3295   -8.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9016    4.4221   -5.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1027    3.7986   -7.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4535    2.1700   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 44  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  4  5  1  0  0  0  0
  4 47  1  0  0  0  0
  5  6  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6  7  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8  7  1  0  0  0  0
  8 54  1  1  0  0  0
  9 10  1  0  0  0  0
  9 55  1  0  0  0  0
 10 11  2  0  0  0  0
 12 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 10  1  0  0  0  0
 12 56  1  1  0  0  0
 13 14  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 14 15  1  0  0  0  0
 14 59  1  0  0  0  0
 14 60  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 61  1  0  0  0  0
 18 19  1  0  0  0  0
 18 62  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  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
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 25 66  1  6  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 29  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  1  0  0  0  0
 32 73  1  6  0  0  0
 33 34  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 35  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 35 36  1  0  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 40 82  1  0  0  0  0
 40 83  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 84  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-06-18, 814👍, 0💬