Molecule FYI-1013297

A

Molecule Summary:

ID: FYI-1013297
Names:
InChIKey: ONFPYCSKYFCNLK-BFFSTUQBSA-M
SMILES: C[S+](CC[C@H]([NH3+])C(=O)[O-])C([Be][C@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)[O-])O[C@@H](n1ccc(N)nc1=O)[C@H](O)[C@@H]2O)[C@H]5O[C@@H](n4cnc3c(N)ncnc34)[C@H](O)[C@@H]5O

Received at FYIcenter.com on: 2024-12-04

Molecule ID: FYI-1013297 Edit

Molecule Structure InChIKey: ONFPYCSKYFCNLK-BFFSTUQBSA-M

Molecule Structure SMILES String: C[S+](CC[C@H]([NH3+])C(=O)[O-])C([Be][C@]2(COP(=O)(O)OP(=O)(O)OP(=O)(O)[O-])O[C@@H](n1ccc(N)nc1=O)[C@H](O)[C@@H]2O)[C@H]5O[C@@H](n4cnc3c(N)ncnc34)[C@H](O)[C@@H]5O

Download SDF Download SVG Structure in 2D SDF:

FYI-1013297
FYIcenter.com

 57 61  0  0  1  0  0  0  0  0999 V2000
   13.0361   14.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0994   13.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7299   13.9888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7932   12.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2258   11.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5952   11.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5320   12.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8109   11.7968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6646   10.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2952   10.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7257    8.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3564    8.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2100    7.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4890    6.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4257    7.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8181    7.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7801    5.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975    6.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7851    7.1510    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    7.7851    8.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5727    9.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5727   10.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602   11.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602   12.7510    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1478   10.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7851   11.3510    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.5727    6.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975    5.0510    0.0000 Be  0  0  0  0  0  0  0  0  0  0  0  0
    7.7851    4.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9592    3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2066    4.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3808    3.4616    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282    4.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8023    3.3347    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.7290    1.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9033    1.1741    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.6657    2.3483    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.0774    0.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1407    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2004    3.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5648    4.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0164    2.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6183    2.2875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5062    4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    3.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694    2.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6388    2.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6792    2.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7000    1.3886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    4.0264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    2.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    3.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    4.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    5.4517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    5.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    6.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  1  1  0  0  0
 12 11  1  0  0  0  0
 13 12  1  1  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 11  1  0  0  0  0
 15 16  1  6  0  0  0
 14 17  1  6  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 22 26  1  1  0  0  0
 19 27  1  6  0  0  0
 28 18  1  0  0  0  0
 29 28  1  1  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 36  1  0  0  0  0
 39 36  2  0  0  0  0
 40 34  1  0  0  0  0
 41 34  2  0  0  0  0
 42 32  1  0  0  0  0
 43 32  2  0  0  0  0
 44 29  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 47 29  1  0  0  0  0
 47 48  1  1  0  0  0
 46 49  1  1  0  0  0
 45 50  1  6  0  0  0
 51 50  1  0  0  0  0
 52 51  2  0  0  0  0
 53 52  1  0  0  0  0
 54 53  1  0  0  0  0
 55 53  2  0  0  0  0
 56 55  1  0  0  0  0
 56 50  1  0  0  0  0
 57 56  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013297-3D
FYIcenter.com

 93 97  0  0  1  0  0  0  0  0999 V2000
    6.7032    7.0612    1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2410    6.2636    1.9142 S   0  3  3  0  0  0  0  0  0  0  0  0
    9.4003    7.4396    1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8697    7.0832    1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4404    5.7512    0.7682 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7282    4.5781    1.2666 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.9077    5.6165    1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6889    6.4625    0.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3691    4.5727    1.8350 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3852    6.8109    3.6862 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0764    6.0103    4.2668 Be  0  0  0  0  0  0  0  0  0  0  0  0
   11.8859    6.1797    4.9989 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6949    7.2837    4.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9888    8.4807    4.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5544    9.6853    3.2934 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.5015   10.8094    3.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9374   10.4781    4.8003 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1959   10.1904    2.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5575   10.0121    1.2851 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.9869   11.2645    0.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7304   11.1130    1.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0991    9.7265    0.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4014    8.0237    0.3592 P   0  0  3  0  0  0  0  0  0  0  0  0
   15.5695    7.4782   -0.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0588    7.8571   -0.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1064    7.0861    1.7923 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.5240    4.9270    4.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1466    4.5402    5.9915 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4463    3.8957    5.6939 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3610    4.5324    4.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5568    3.9065    4.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8044    2.6195    5.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    1.9312    4.6817 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8903    2.0120    5.8298 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7279    2.6227    6.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9458    2.0314    6.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3015    5.8167    6.8439 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5251    5.5551    8.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9628    6.4413    6.5335 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9809    5.7566    7.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    6.3009    4.5363 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0601    4.8984    4.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9430    4.4293    5.5549 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9293    3.5325    4.8816 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8609    3.3188    3.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6201    2.3069    3.0909 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2013    1.8586    4.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9549    0.7193    4.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1088   -0.1618    3.2222 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4159    0.4058    5.5693 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1201    1.2011    6.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848    2.2930    6.5287 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8455    2.6098    5.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3110    5.6941    6.4021 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4647    5.4815    7.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1783    6.6334    6.0214 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9449    6.3017    6.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6781    7.0292    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6170    8.1069    1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    6.4441    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2120    8.4624    1.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2337    7.4603   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9370    7.0829    2.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4916    7.9228    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3646    5.7805   -0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7056    4.6189    2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2074    3.6998    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7758    4.5291    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4203    7.9197    3.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8409    7.0191    3.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7238    7.4011    4.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6661    9.9517    5.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3452   10.5963    2.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4946    8.6401    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4947    3.8299    6.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1671    5.5239    4.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2684    4.4067    3.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6846    2.3668    4.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1475    0.9703    5.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1208    6.4446    6.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7788    4.9998    8.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8741    7.5123    6.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7266    4.9292    6.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1997    6.7202    4.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3455    3.7829    6.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2011    3.8266    2.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6556    0.0526    2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5162   -1.0970    3.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5203    0.9284    7.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1592    6.2765    6.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    5.3809    8.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3695    7.7075    6.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7954    5.3196    6.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 61  1  0  0  0  0
  3 62  1  0  0  0  0
  4 63  1  0  0  0  0
  4 64  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5 65  1  6  0  0  0
  6 66  1  0  0  0  0
  6 67  1  0  0  0  0
  6 68  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 69  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 70  1  0  0  0  0
 13 71  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 72  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 73  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 74  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 37  1  0  0  0  0
 28 75  1  1  0  0  0
 29 30  1  0  0  0  0
 29 35  1  0  0  0  0
 30 31  2  0  0  0  0
 30 76  1  0  0  0  0
 31 32  1  0  0  0  0
 31 77  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 37 39  1  0  0  0  0
 37 38  1  0  0  0  0
 37 80  1  6  0  0  0
 38 81  1  0  0  0  0
 39 40  1  0  0  0  0
 39 82  1  1  0  0  0
 40 83  1  0  0  0  0
 41 42  1  0  0  0  0
 41 56  1  0  0  0  0
 41 10  1  0  0  0  0
 41 84  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 54  1  0  0  0  0
 43 85  1  1  0  0  0
 44 45  1  0  0  0  0
 44 53  1  0  0  0  0
 45 46  2  0  0  0  0
 45 86  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 53  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 49 87  1  0  0  0  0
 49 88  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 89  1  0  0  0  0
 52 53  1  0  0  0  0
 54 56  1  0  0  0  0
 54 55  1  0  0  0  0
 54 90  1  6  0  0  0
 55 91  1  0  0  0  0
 56 57  1  0  0  0  0
 56 92  1  1  0  0  0
 57 93  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-12-18, 749👍, 0💬