NP-MRD: Showing NP-Card for Sulfadixiamycin A (NP0014725)

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Record Information

Version

2.0

Created at

2021-01-05 23:49:11 UTC

Updated at

2021-07-15 17:18:03 UTC

NP-MRD ID

NP0014725

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sulfadixiamycin A

Provided By

NPAtlas

Description

Sulfadixiamycin A is found in Streptomyces albus. Based on a literature review very few articles have been published on 10-({17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁶,²¹]Henicosa-1,3(11),4(9),5,7,12-hexaen-6-yl}sulfonyl)-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁶,²¹]Henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107083D          

105114  0  0  0  0            999 V2000
   -6.5739    1.6312   -1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9445    0.6664   -0.3948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3190    1.2977    0.8207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8601    0.8832    2.1328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2619    0.3928    2.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9702    0.8638    3.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0471    0.8513    0.9433 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4584    0.2821    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2152    2.3179    1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8311    3.0377    0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7943    2.9149    2.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4103    0.5009   -0.3776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9253   -0.8135   -0.9204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1396   -2.0052   -0.4894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6957   -1.8191   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9181   -2.9456   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5642   -2.7926   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5480   -3.6476   -1.5611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -2.9555   -1.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966   -3.2723   -1.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -2.2874   -2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995   -0.9532   -1.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    0.2798   -1.9774 S   0  0  2  0  0  6  0  0  0  0  0  0
    0.1559    1.5907   -2.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669   -0.0542   -3.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705    0.4291   -0.5394 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933    0.7677    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0636    1.0872    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252    1.4095    2.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698    1.4122    3.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232    1.0954    2.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    0.7776    1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    0.4396    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    0.3070    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989   -0.0384    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122   -0.2576   -1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880   -0.1272   -1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    0.2214   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3853   -0.6382   -2.0843 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6576    0.1568   -1.7832 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1628   -0.3799   -0.4630 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2317   -0.1477    0.6875 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2399   -1.3692    1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5392    1.0392    1.5247 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4520    2.0206    0.8492 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7356    1.3207    0.5245 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5853    2.2499   -0.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5775    0.0468   -0.2056 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2833   -1.0996    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2730    0.1394   -1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6775    1.2454   -1.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5147   -0.9698   -2.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -0.6465   -1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898   -1.6111   -1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0421   -1.5170   -1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171   -0.4027   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1625   -0.5631   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7669    1.2555   -2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4098    2.6502   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4678    1.6997   -2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200    1.0139    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2626    2.4177    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8442    1.7990    2.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1662    0.1786    2.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3280   -0.7099    2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7148    0.2591    3.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4954   -0.7698    1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0191    0.5854    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9414    0.8345    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9929    3.8910    2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8748    1.2591   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9071   -0.7864   -2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9768   -0.9688   -0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4592   -2.8409   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3877   -2.3990    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3556   -3.9326   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6709   -4.6599   -1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345   -4.3184   -2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190   -2.5577   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828    1.0863    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274    1.6552    2.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    1.6614    4.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.1066    3.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    0.4892    2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142   -0.3093   -2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0427   -0.4918   -3.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6397   -1.6994   -1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3751   -0.1630   -2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4639    1.2371   -1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1981   -1.5037   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6593   -2.2231    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154   -1.5777    2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8653   -1.1685    2.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0493    0.7413    2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    1.6201    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7203    2.7747    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105    2.6129    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2105    1.0903    1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0702    3.0162   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3813   -0.9311    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0679   -1.0972    1.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0273   -2.0188    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5126   -1.1210   -2.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610    0.3874   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262    0.5639   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 22  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  6  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 22 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 12  2  1  0  0  0  0
 57 15  1  0  0  0  0
 57  2  1  0  0  0  0
 55 17  2  0  0  0  0
 54 19  1  0  0  0  0
 38 26  1  0  0  0  0
 48 41  1  0  0  0  0
 32 27  1  0  0  0  0
 38 33  1  0  0  0  0
 42 35  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
  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 65  1  1  0  0  0
  6 66  1  0  0  0  0
  8 67  1  0  0  0  0
  8 68  1  0  0  0  0
  8 69  1  0  0  0  0
 11 70  1  0  0  0  0
 12 71  1  6  0  0  0
 13 72  1  0  0  0  0
 13 73  1  0  0  0  0
 14 74  1  0  0  0  0
 14 75  1  0  0  0  0
 16 76  1  0  0  0  0
 18 77  1  0  0  0  0
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 21 79  1  0  0  0  0
 28 80  1  0  0  0  0
 29 81  1  0  0  0  0
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 31 83  1  0  0  0  0
 34 84  1  0  0  0  0
 37 85  1  0  0  0  0
 39 86  1  0  0  0  0
 39 87  1  0  0  0  0
 40 88  1  0  0  0  0
 40 89  1  0  0  0  0
 41 90  1  6  0  0  0
 43 91  1  0  0  0  0
 43 92  1  0  0  0  0
 43 93  1  0  0  0  0
 44 94  1  0  0  0  0
 44 95  1  0  0  0  0
 45 96  1  0  0  0  0
 45 97  1  0  0  0  0
 46 98  1  1  0  0  0
 47 99  1  0  0  0  0
 49100  1  0  0  0  0
 49101  1  0  0  0  0
 49102  1  0  0  0  0
 52103  1  0  0  0  0
 53104  1  0  0  0  0
 56105  1  0  0  0  0
M  END

     RDKit          3D

105114  0  0  0  0  0  0  0  0999 V2000
   -6.5739    1.6312   -1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9445    0.6664   -0.3948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3190    1.2977    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8601    0.8832    2.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2619    0.3928    2.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9702    0.8638    3.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0471    0.8513    0.9433 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4584    0.2821    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2152    2.3179    1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8311    3.0377    0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7943    2.9149    2.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4103    0.5009   -0.3776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9253   -0.8135   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1396   -2.0052   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957   -1.8191   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9181   -2.9456   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5642   -2.7926   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5480   -3.6476   -1.5611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -2.9555   -1.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966   -3.2723   -1.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -2.2874   -2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995   -0.9532   -1.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    0.2798   -1.9774 S   0  0  2  0  0  6  0  0  0  0  0  0
    0.1559    1.5907   -2.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669   -0.0542   -3.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705    0.4291   -0.5394 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933    0.7677    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0636    1.0872    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252    1.4095    2.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698    1.4122    3.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232    1.0954    2.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    0.7776    1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    0.4396    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    0.3070    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107083D          

105114  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0014725

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]2(C3=C([H])C4=C(N([H])C5=C([H])C([H])=C(C([H])=C45)[S](=O)(=O)N4C5=C([H])C([H])=C([H])C([H])=C5C5=C([H])C6=C(C([H])=C45)C([H])([H])C([H])([H])[C@@]4([H])[C@](C(=O)O[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]64C([H])([H])[H])C([H])=C3C([H])([H])C([H])([H])[C@@]12[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H48N2O8S/c1-43-17-15-39(49)45(3,41(51)52)37(43)13-9-24-19-34-29(22-31(24)43)28-21-26(11-12-33(28)47-34)57(55,56)48-35-8-6-5-7-27(35)30-23-32-25(20-36(30)48)10-14-38-44(32,2)18-16-40(50)46(38,4)42(53)54/h5-8,11-12,19-23,37-40,47,49-50H,9-10,13-18H2,1-4H3,(H,51,52)(H,53,54)/t37-,38-,39-,40+,43+,44+,45+,46-/m1/s1

> <INCHI_KEY>
JBUHSCUDVQFUJD-UHFFFAOYSA-N

> <FORMULA>
C46H48N2O8S

> <MOLECULAR_WEIGHT>
788.96

> <EXACT_MASS>
788.313137688

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
87.81770208545177

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(16R,17R,18S,21R)-10-{[(3R,4S,4aR,13bR)-4-carboxy-3-hydroxy-4,13b-dimethyl-1H,2H,3H,4H,4aH,5H,6H,8H,13bH-naphtho[2,1-b]carbazol-11-yl]sulfonyl}-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{16,21}]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylic acid

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
7.737296974333331

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.6152520465063445

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0052848334707765

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0380438725671777

> <JCHEM_POLAR_SURFACE_AREA>
169.91999999999996

> <JCHEM_REFRACTIVITY>
215.32810000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(16R,17R,18S,21R)-10-[(3R,4S,4aR,13bR)-4-carboxy-3-hydroxy-4,13b-dimethyl-1H,2H,3H,4aH,5H,6H,8H-naphtho[2,1-b]carbazol-11-ylsulfonyl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{16,21}]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

105114  0  0  0  0  0  0  0  0999 V2000
   -6.5739    1.6312   -1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8601    0.8832    2.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4584    0.2821    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9253   -0.8135   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1628   -0.3799   -0.4630 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2399   -1.3692    1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5392    1.0392    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520    2.0206    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7356    1.3207    0.5245 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5853    2.2499   -0.0563 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5775    0.0468   -0.2056 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2833   -1.0996    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2730    0.1394   -1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6775    1.2454   -1.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5147   -0.9698   -2.3266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093   -0.6465   -1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898   -1.6111   -1.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0421   -1.5170   -1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171   -0.4027   -0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1625   -0.5631   -0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7669    1.2555   -2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4098    2.6502   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4678    1.6997   -2.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200    1.0139    0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2626    2.4177    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8442    1.7990    2.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1662    0.1786    2.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3280   -0.7099    2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7148    0.2591    3.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3877   -2.3990    0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6529    1.6201    1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7203    2.7747    1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0273   -2.0188    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5126   -1.1210   -2.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610    0.3874   -1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262    0.5639   -0.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  1
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 23 22  1  1
 23 24  2  0
 23 25  2  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  1
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  6
 50 51  2  0
 50 52  1  0
 22 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 12  2  1  0
 57 15  1  0
 57  2  1  0
 55 17  2  0
 54 19  1  0
 38 26  1  0
 48 41  1  0
 32 27  1  0
 38 33  1  0
 42 35  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  1
  6 66  1  0
  8 67  1  0
  8 68  1  0
  8 69  1  0
 11 70  1  0
 12 71  1  6
 13 72  1  0
 13 73  1  0
 14 74  1  0
 14 75  1  0
 16 76  1  0
 18 77  1  0
 20 78  1  0
 21 79  1  0
 28 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 34 84  1  0
 37 85  1  0
 39 86  1  0
 39 87  1  0
 40 88  1  0
 40 89  1  0
 41 90  1  6
 43 91  1  0
 43 92  1  0
 43 93  1  0
 44 94  1  0
 44 95  1  0
 45 96  1  0
 45 97  1  0
 46 98  1  1
 47 99  1  0
 49100  1  0
 49101  1  0
 49102  1  0
 52103  1  0
 53104  1  0
 56105  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.574   1.631  -1.546  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.944   0.666  -0.395  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.319   1.298   0.821  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.860   0.883   2.133  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.262   0.393   2.135  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.970   0.864   3.267  0.00  0.00           O+0
HETATM    7  C   UNK     0      -9.047   0.851   0.943  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.458   0.282   1.036  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.215   2.318   1.021  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.831   3.038   0.078  0.00  0.00           O+0
HETATM   11  O   UNK     0      -9.794   2.915   2.123  0.00  0.00           O+0
HETATM   12  C   UNK     0      -8.410   0.501  -0.378  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.925  -0.814  -0.920  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.140  -2.005  -0.489  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.696  -1.819  -0.737  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.918  -2.946  -1.019  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.564  -2.793  -1.262  0.00  0.00           C+0
HETATM   18  N   UNK     0      -3.548  -3.648  -1.561  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.405  -2.955  -1.701  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.097  -3.272  -1.995  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.110  -2.287  -2.073  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.400  -0.953  -1.858  0.00  0.00           C+0
HETATM   23  S   UNK     0       0.840   0.280  -1.977  0.00  0.00           S+0
HETATM   24  O   UNK     0       0.156   1.591  -2.292  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.667  -0.054  -3.173  0.00  0.00           O+0
HETATM   26  N   UNK     0       1.771   0.429  -0.539  0.00  0.00           N+0
HETATM   27  C   UNK     0       1.293   0.768   0.658  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.064   1.087   1.196  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.125   1.410   2.530  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.970   1.412   3.364  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.223   1.095   2.856  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.384   0.778   1.522  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.520   0.440   0.817  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.854   0.307   1.161  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.799  -0.038   0.233  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.412  -0.258  -1.058  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.088  -0.127  -1.404  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.121   0.221  -0.484  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.385  -0.638  -2.084  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.658   0.157  -1.783  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.163  -0.380  -0.463  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.232  -0.148   0.688  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.240  -1.369   1.621  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.539   1.039   1.525  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.452   2.021   0.849  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.736   1.321   0.525  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.585   2.250  -0.056  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.578   0.047  -0.206  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.283  -1.100   0.547  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.273   0.139  -1.514  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.678   1.245  -1.947  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.515  -0.970  -2.327  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.709  -0.647  -1.565  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.690  -1.611  -1.487  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.042  -1.517  -1.213  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.817  -0.403  -0.932  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.162  -0.563  -0.692  0.00  0.00           C+0
HETATM   58  H   UNK     0      -5.767   1.256  -2.169  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.410   2.650  -1.152  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.468   1.700  -2.221  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.220   1.014   0.834  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.263   2.418   0.713  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.844   1.799   2.798  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.166   0.179   2.680  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.328  -0.710   2.198  0.00  0.00           H+0
HETATM   66  H   UNK     0      -9.715   0.259   3.489  0.00  0.00           H+0
HETATM   67  H   UNK     0     -10.495  -0.770   1.310  0.00  0.00           H+0
HETATM   68  H   UNK     0     -11.019   0.585   0.150  0.00  0.00           H+0
HETATM   69  H   UNK     0     -10.941   0.835   1.896  0.00  0.00           H+0
HETATM   70  H   UNK     0      -9.993   3.891   2.158  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.875   1.259  -1.093  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.907  -0.786  -2.038  0.00  0.00           H+0
HETATM   73  H   UNK     0      -9.977  -0.969  -0.647  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.459  -2.841  -1.186  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.388  -2.399   0.511  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.356  -3.933  -1.051  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.671  -4.660  -1.657  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.835  -4.318  -2.170  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.919  -2.558  -2.307  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.783   1.086   0.540  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.127   1.655   2.902  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.827   1.661   4.394  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.053   1.107   3.534  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.076   0.489   2.220  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.814  -0.309  -2.444  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.043  -0.492  -3.123  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.640  -1.699  -1.939  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.375  -0.163  -2.566  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.464   1.237  -1.794  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.198  -1.504  -0.603  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.659  -2.223   1.091  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.215  -1.578   2.009  0.00  0.00           H+0
HETATM   93  H   UNK     0       7.865  -1.169   2.527  0.00  0.00           H+0
HETATM   94  H   UNK     0       8.049   0.741   2.475  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.653   1.620   1.850  0.00  0.00           H+0
HETATM   96  H   UNK     0       8.720   2.775   1.654  0.00  0.00           H+0
HETATM   97  H   UNK     0       8.011   2.613   0.052  0.00  0.00           H+0
HETATM   98  H   UNK     0      10.210   1.090   1.528  0.00  0.00           H+0
HETATM   99  H   UNK     0      10.070   3.016  -0.403  0.00  0.00           H+0
HETATM  100  H   UNK     0      11.381  -0.931   0.360  0.00  0.00           H+0
HETATM  101  H   UNK     0      10.068  -1.097   1.613  0.00  0.00           H+0
HETATM  102  H   UNK     0      10.027  -2.019   0.013  0.00  0.00           H+0
HETATM  103  H   UNK     0      11.513  -1.121  -2.543  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.961   0.387  -1.399  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.326   0.564  -0.916  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3   12   57                                             
CONECT    3    2    4   61   62                                             
CONECT    4    3    5   63   64                                             
CONECT    5    4    6    7   65                                             
CONECT    6    5   66                                                       
CONECT    7    5    8    9   12                                             
CONECT    8    7   67   68   69                                             
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   70                                                       
CONECT   12    7   13    2   71                                             
CONECT   13   12   14   72   73                                             
CONECT   14   13   15   74   75                                             
CONECT   15   14   16   57                                                  
CONECT   16   15   17   76                                                  
CONECT   17   16   18   55                                                  
CONECT   18   17   19   77                                                  
CONECT   19   18   20   54                                                  
CONECT   20   19   21   78                                                  
CONECT   21   20   22   79                                                  
CONECT   22   21   23   53                                                  
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   38                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   80                                                  
CONECT   29   28   30   81                                                  
CONECT   30   29   31   82                                                  
CONECT   31   30   32   83                                                  
CONECT   32   31   33   27                                                  
CONECT   33   32   34   38                                                  
CONECT   34   33   35   84                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   38   85                                                  
CONECT   38   37   26   33                                                  
CONECT   39   36   40   86   87                                             
CONECT   40   39   41   88   89                                             
CONECT   41   40   42   48   90                                             
CONECT   42   41   43   44   35                                             
CONECT   43   42   91   92   93                                             
CONECT   44   42   45   94   95                                             
CONECT   45   44   46   96   97                                             
CONECT   46   45   47   48   98                                             
CONECT   47   46   99                                                       
CONECT   48   46   49   50   41                                             
CONECT   49   48  100  101  102                                             
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50  103                                                       
CONECT   53   22   54  104                                                  
CONECT   54   53   55   19                                                  
CONECT   55   54   56   17                                                  
CONECT   56   55   57  105                                                  
CONECT   57   56   15    2                                                  
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    3                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69    8                                                            
CONECT   70   11                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   13                                                            
CONECT   74   14                                                            
CONECT   75   14                                                            
CONECT   76   16                                                            
CONECT   77   18                                                            
CONECT   78   20                                                            
CONECT   79   21                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   34                                                            
CONECT   85   37                                                            
CONECT   86   39                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   40                                                            
CONECT   90   41                                                            
CONECT   91   43                                                            
CONECT   92   43                                                            
CONECT   93   43                                                            
CONECT   94   44                                                            
CONECT   95   44                                                            
CONECT   96   45                                                            
CONECT   97   45                                                            
CONECT   98   46                                                            
CONECT   99   47                                                            
CONECT  100   49                                                            
CONECT  101   49                                                            
CONECT  102   49                                                            
CONECT  103   52                                                            
CONECT  104   53                                                            
CONECT  105   56                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  228    0
END

RDKit          3D

105114  0  0  0  0  0  0  0  0999 V2000
   -6.5739    1.6312   -1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9445    0.6664   -0.3948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3190    1.2977    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8601    0.8832    2.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2619    0.3928    2.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9702    0.8638    3.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0471    0.8513    0.9433 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4584    0.2821    1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2152    2.3179    1.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8311    3.0377    0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7943    2.9149    2.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4103    0.5009   -0.3776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9253   -0.8135   -0.9204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1396   -2.0052   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957   -1.8191   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9181   -2.9456   -1.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5642   -2.7926   -1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5480   -3.6476   -1.5611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051   -2.9555   -1.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966   -3.2723   -1.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103   -2.2874   -2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995   -0.9532   -1.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    0.2798   -1.9774 S   0  0  2  0  0  6  0  0  0  0  0  0
    0.1559    1.5907   -2.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669   -0.0542   -3.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705    0.4291   -0.5394 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933    0.7677    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0636    1.0872    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252    1.4095    2.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698    1.4122    3.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232    1.0954    2.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    0.7776    1.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    0.4396    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0427   -0.4918   -3.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
10-({17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.0,.0,.0,]henicosa-1,3(11),4(9),5,7,12-hexaen-6-yl}sulfonyl)-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.0,.0,.0,]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylate	Generator
10-({17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.0,.0,.0,]henicosa-1,3(11),4(9),5,7,12-hexaen-6-yl}sulphonyl)-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.0,.0,.0,]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylate	Generator
10-({17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.0,.0,.0,]henicosa-1,3(11),4(9),5,7,12-hexaen-6-yl}sulphonyl)-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.0,.0,.0,]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid	Generator
Sulphadixiamycin a	Generator

Chemical Formula

C₄₆H₄₈N₂O₈S

Average Mass

788.9600 Da

Monoisotopic Mass

788.31314 Da

IUPAC Name

(16R,17R,18S,21R)-10-{[(3R,4S,4aR,13bR)-4-carboxy-3-hydroxy-4,13b-dimethyl-1H,2H,3H,4H,4aH,5H,6H,8H,13bH-naphtho[2,1-b]carbazol-11-yl]sulfonyl}-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{16,21}]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylic acid

Traditional Name

(16R,17R,18S,21R)-10-[(3R,4S,4aR,13bR)-4-carboxy-3-hydroxy-4,13b-dimethyl-1H,2H,3H,4aH,5H,6H,8H-naphtho[2,1-b]carbazol-11-ylsulfonyl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{16,21}]henicosa-1(13),2,4,6,8,11-hexaene-17-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC12CCC(O)C(C)(C1CCC1=C2C=C2C(NC3=C2C=C(C=C3)S(=O)(=O)N2C3=CC=CC=C3C3=CC4=C(CCC5C4(C)CCC(O)C5(C)C(O)=O)C=C23)=C1)C(O)=O

InChI Identifier

InChI=1S/C46H48N2O8S/c1-43-17-15-39(49)45(3,41(51)52)37(43)13-9-24-19-34-29(22-31(24)43)28-21-26(11-12-33(28)47-34)57(55,56)48-35-8-6-5-7-27(35)30-23-32-25(20-36(30)48)10-14-38-44(32,2)18-16-40(50)46(38,4)42(53)54/h5-8,11-12,19-23,37-40,47,49-50H,9-10,13-18H2,1-4H3,(H,51,52)(H,53,54)

InChI Key

JBUHSCUDVQFUJD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces albus	NPAtlas	26366473

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.97	ALOGPS
logP	7.74	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	4.01	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	169.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	215.33 m³·mol⁻¹	ChemAxon
Polarizability	87.82 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA014280

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443663

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587061

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sulfadixiamycin A (NP0014725)

MOL for NP0014725 (Sulfadixiamycin A)

3D MOL for NP0014725 (Sulfadixiamycin A)

3D SDF for NP0014725 (Sulfadixiamycin A)

3D-SDF for NP0014725 (Sulfadixiamycin A)

PDB for NP0014725 (Sulfadixiamycin A)

3D PDB for NP0014725 (Sulfadixiamycin A)

SMILES for NP0014725 (Sulfadixiamycin A)

INCHI for NP0014725 (Sulfadixiamycin A)

Structure for NP0014725 (Sulfadixiamycin A)

3D Structure for NP0014725 (Sulfadixiamycin A)