Molecule FYI-1013597

A

Molecule Summary:

ID: FYI-1013597
Names:
InChIKey: LWMQAANXGYCZIW-KRWDZBQOSA-N
SMILES: Cn2nc(c1ccncc1)cc2NC(=O)[C@H](Cc3ccccc3)NCC(=O)O

Received at FYIcenter.com on: 2025-01-16

Molecule ID: FYI-1013597 Edit

Molecule Structure InChIKey: LWMQAANXGYCZIW-KRWDZBQOSA-N

Molecule Structure SMILES String: Cn2nc(c1ccncc1)cc2NC(=O)[C@H](Cc3ccccc3)NCC(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1013597
FYIcenter.com

 28 30  0  0  1  0  0  0  0  0999 V2000
   10.0570    2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7659    4.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.3709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    6.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9645    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5339    9.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7111   10.4203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3187   10.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    6.2923    0.0000 C   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
    7.2747    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   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
    1.2124    6.3000    0.0000 O   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
  2  1  1  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
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12 11  2  0  0  0  0
 12  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  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
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 16 24  1  6  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-1013597-3D
FYIcenter.com

 49 51  0     1  0  0  0  0  0999 V2000
   -1.1033    1.3392   -1.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2702    4.6973    1.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193    3.8945   -0.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6839    1.5456   -0.4173 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -0.1541    0.5208 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -0.9361    1.4709 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700   -0.7948    1.3735 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7569    1.3739   -0.8356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9659    0.3081   -0.1036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4668   -0.8452   -0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793    0.5801   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758   -2.1560   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7353   -0.1637    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859    2.4886    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -2.4995   -1.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031   -3.0230    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746    0.5314   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090    0.1028    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169    0.5349   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729   -3.7101   -1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6655   -4.2335    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970   -1.8505    2.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004   -4.5771   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371    3.7382    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4347    0.9284   -1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677    0.5606    0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7114    1.3356   -1.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    0.9844    0.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306    0.0330    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495   -0.9778   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3243   -0.6021   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6687    1.3310   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -0.7618    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0657   -3.9775   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754   -4.9082    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604   -1.2856    3.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147   -2.3180    3.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203   -2.6165    1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -5.5193    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    0.9181   -2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1493    0.2714    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9342    1.6499   -2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3591    1.0246    1.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7495    5.5117    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 24  1  0  0  0  0
  2 49  1  0  0  0  0
  3 24  2  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  7 18  2  0  0  0  0
  8 27  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 24  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 16 21  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 23  2  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
$$$$

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2025-02-16, 888👍, 0💬