Molecule FYI-1002232

A

Molecule Summary:

ID: FYI-1002232
Names:
InChIKey: CPFFWPLEDOYEMY-UPEOSIDBSA-N
SMILES: C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Received at FYIcenter.com on: 2023-02-07

Molecule ID: FYI-1002232 Edit

Molecule Structure InChIKey: CPFFWPLEDOYEMY-UPEOSIDBSA-N

Molecule Structure SMILES String: C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002232
FYIcenter.com

 51 52  0  0  1  0  0  0  0  0999 V2000
   25.4611    8.2552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    6.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    6.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    6.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    6.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    4.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    6.8552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239    6.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239    4.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6113    4.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    4.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6113    2.6552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6113    6.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6113    8.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    6.1552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    8.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.9552    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    6.8552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.2552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0578    4.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1210    3.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1905    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8210    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3884    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6947    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1273    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.1552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.8552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3 19  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  1  0  0  0
 10 19  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  6  0  0  0
 19 46  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 18  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  1  0  0  0
 26 47  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 28  1  0  0  0  0
 32 31  2  0  0  0  0
 32 30  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 36 31  1  0  0  0  0
 37 25  1  0  0  0  0
 38 37  2  0  0  0  0
 39 37  1  0  0  0  0
 40 39  1  6  0  0  0
 41 47  2  0  0  0  0
 42 40  1  0  0  0  0
 43 40  1  0  0  0  0
 44 43  2  0  0  0  0
 45 43  1  0  0  0  0
 46 45  1  6  0  0  0
 47 51  1  0  0  0  0
 48 46  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002232-3D
FYIcenter.com

 96 97  0  0  1  0  0  0  0  0999 V2000
   -4.5211    5.3926   -6.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8032    4.8232   -6.3319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4733    3.6000   -5.6270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2544    3.1111   -4.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2646    3.7366   -4.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8605    1.7422   -3.9937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6368    1.0437   -4.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7462    0.6866   -6.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8827    0.3639   -6.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5293    0.0708   -8.1386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120    0.3695   -8.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839    0.3489   -9.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588    0.7692   -9.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    1.1547   -8.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236    1.1322   -7.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808    0.7468   -7.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0224    0.8607   -4.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1941    0.9966   -3.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4073    1.8558   -2.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2602   -0.0099   -3.8214 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0372   -0.5890   -2.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0168   -1.6727   -1.5765 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6653   -1.0430   -4.6999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3731   -1.5469   -5.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5298   -1.2014   -6.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6251   -2.5848   -6.6248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4792   -2.1224   -8.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7037   -1.9474   -8.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9376   -2.1199   -8.4169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5779   -1.6469  -10.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2801   -3.8733   -6.5214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9983   -4.6999   -5.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1606   -4.3997   -4.6053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8369   -5.9867   -5.4380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6372   -6.7335   -6.7014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4860   -6.8278   -4.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2481   -8.0316   -4.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8418    4.5441   -7.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6489    4.7799   -8.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0863    4.1082   -6.9784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1796    3.8374   -7.9179 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1205    2.7244   -7.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7950    2.9441   -6.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7266    4.1515   -6.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3376    4.2892   -4.7041 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0798    5.3656   -4.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4945    6.3127   -5.1098 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4069    5.3748   -3.0528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9527    5.1164   -8.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9142    5.1415   -9.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5451    6.2152   -7.6081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7062    6.3644   -7.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1100    4.7221   -7.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7599    5.5141   -6.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2387    5.5437   -5.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759    2.9677   -6.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6374    1.9305   -2.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553    1.6818   -4.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334    0.1085   -4.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9286    0.3247   -6.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1551   -0.2223   -8.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412    0.0506  -10.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    0.8016  -10.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499    1.4882   -8.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8513    1.4475   -6.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0046    0.0977   -4.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9538    0.5773   -4.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4543    0.2165   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8740   -1.1949   -3.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8128   -1.1972   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9816   -1.6713   -4.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6078   -2.6867   -6.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9745   -1.1564   -8.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8370   -2.8422   -8.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1224   -1.8012   -7.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6842   -1.8547   -9.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1702   -3.9963   -6.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8943   -5.7019   -5.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6918   -7.1223   -6.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6874   -6.1037   -7.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6831   -6.2531   -3.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4252   -7.1020   -4.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1340   -7.8501   -4.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1869    3.9601   -5.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7282    3.4968   -8.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5446    1.7907   -7.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9027    2.5465   -8.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0332    3.0297   -5.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3741    2.0440   -5.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5014    4.0596   -6.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1615    5.0635   -6.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8491    3.8433   -3.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1817    6.1659   -6.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6416    5.2038   -2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8694    6.2524   -2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8023    5.9896   -7.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  2 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2  1  1  0  0  0  0
  2 55  1  1  0  0  0
  3  4  1  0  0  0  0
  3 56  1  0  0  0  0
  4  5  2  0  0  0  0
  6 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  4  1  0  0  0  0
  6 57  1  1  0  0  0
  7  8  1  0  0  0  0
  7 58  1  0  0  0  0
  7 59  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 60  1  0  0  0  0
 10 11  1  0  0  0  0
 10 61  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 62  1  0  0  0  0
 13 14  1  0  0  0  0
 13 63  1  0  0  0  0
 14 15  2  0  0  0  0
 14 64  1  0  0  0  0
 15 16  1  0  0  0  0
 15 65  1  0  0  0  0
 17 18  1  0  0  0  0
 17 66  1  0  0  0  0
 18 19  2  0  0  0  0
 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 18  1  0  0  0  0
 20 67  1  6  0  0  0
 21 22  1  0  0  0  0
 21 68  1  0  0  0  0
 21 69  1  0  0  0  0
 22 70  1  0  0  0  0
 23 24  1  0  0  0  0
 23 71  1  0  0  0  0
 24 25  2  0  0  0  0
 26 31  1  0  0  0  0
 26 27  1  0  0  0  0
 26 24  1  0  0  0  0
 26 72  1  1  0  0  0
 27 28  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 31 32  1  0  0  0  0
 31 77  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 78  1  1  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 36 37  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 37 83  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 84  1  0  0  0  0
 41 42  1  0  0  0  0
 41 49  1  0  0  0  0
 41 85  1  6  0  0  0
 42 43  1  0  0  0  0
 42 86  1  0  0  0  0
 42 87  1  0  0  0  0
 43 44  1  0  0  0  0
 43 88  1  0  0  0  0
 43 89  1  0  0  0  0
 44 45  1  0  0  0  0
 44 90  1  0  0  0  0
 44 91  1  0  0  0  0
 45 46  1  0  0  0  0
 45 92  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 47 93  1  0  0  0  0
 48 94  1  0  0  0  0
 48 95  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 96  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-02-28, 453👍, 0💬