Molecule FYI-1003083

A

Molecule Summary:

ID: FYI-1003083
Names:
InChIKey: PRKDDGMIJSLQME-IUCAKERBSA-N
SMILES: N#Cc1c(O)ccc3c1[nH]c4ncnc(N[C@H]2CC[C@H](C(N)=O)C2)c34

Received at FYIcenter.com on: 2023-05-10

Molecule ID: FYI-1003083 Edit

Molecule Structure InChIKey: PRKDDGMIJSLQME-IUCAKERBSA-N

Molecule Structure SMILES String: N#Cc1c(O)ccc3c1[nH]c4ncnc(N[C@H]2CC[C@H](C(N)=O)C2)c34

Download SDF Download SVG Structure in 2D SDF:

FYI-1003083
FYIcenter.com

 25 28  0  0  1  0  0  0  0  0999 V2000
   12.1523    0.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7600    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1905    2.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8905    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9538    4.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8212    2.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6749    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    4.7950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    2.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375    1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    2.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    6.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5692    7.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9998    8.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    8.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382   10.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    7.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    7.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540    6.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    5.0318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9371    0.0000    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  6  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  3  0  0  0  0
 23 15  1  0  0  0  0
 23 20  2  0  0  0  0
 24 23  1  0  0  0  0
 24 13  1  0  0  0  0
 25  2  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003083-3D
FYIcenter.com

 41 44  0  0  1  0  0  0  0  0999 V2000
   16.0203   -4.1133    1.2194 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5496   -3.2015    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9823   -2.0818   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4325   -1.6264   -1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4509   -2.2185   -1.9427 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8473   -0.5194   -1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7997    0.1671   -1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3199   -0.2742    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9211   -1.3940    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2750   -1.6069    1.8140 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2910   -0.6787    1.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4917   -0.6284    3.0712 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6431    0.4094    2.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5546    1.3408    2.0245 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3956    1.2624    0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4263    2.2679   -0.0126 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9591    3.5881    0.4268 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8839    4.1762    1.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1184    4.6483    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6533    4.9027   -0.7096 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9797    6.3124   -1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3102    6.6167   -1.1702 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1492    7.1362   -1.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1491    4.5928   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2966    0.1838    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8076   -2.9850   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2080   -0.1814   -2.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3583    1.0355   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4876   -2.3301    2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9504    0.5170    3.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9089    1.9305   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9101    3.5548    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1609    3.4785    2.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3976    5.0364    1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8843    3.8630    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5527    5.5275    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1658    4.2093   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5802    7.5488   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0308    5.9559   -0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8208    4.2072   -1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5611    5.4956   -0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 17 16  1  0  0  0  0
 17 32  1  1  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 2775👍, 0💬