NP-MRD: Showing NP-Card for Dentigerumycin C (NP0016384)

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Record Information

Version

2.0

Created at

2021-01-06 01:22:29 UTC

Updated at

2021-07-15 17:22:33 UTC

NP-MRD ID

NP0016384

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dentigerumycin C

Provided By

NPAtlas

Description

Dentigerumycin C is found in Streptomyces. Based on a literature review very few articles have been published on (3S)-2-[(3R)-2-(2-{1-[(3R)-2-[(2S,3S)-2-{[(2R)-2-[(2R,5S,6R)-5,6-diethyl-2-hydroxyoxan-2-yl]-1,2-dihydroxypropylidene]amino}-3-hydroxy-4-methylpentanoyl]-1,2-diazinan-3-yl]-N-hydroxyformamido}acetyl)-1,2-diazinane-3-carbonyl]-1,2-diazinane-3-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107213D          

115118  0  0  0  0            999 V2000
  -10.0840    3.1815   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7011    2.2902    0.4715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5038    1.4020    0.1278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3512    2.2855   -0.2034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9997    1.7326    0.1512 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1085    1.0093    1.4764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6273    1.9118    2.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359    0.5411    1.9446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8723   -0.0180    3.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594    1.6991    2.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040   -0.4138    1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6090   -1.5505    0.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228   -0.1006    0.3222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -1.1005   -0.5943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8995   -1.2336   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -1.2706    1.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -1.3135   -0.6886 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -1.3331   -2.1181 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.0568   -2.5932   -2.4576 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1177   -3.4829   -1.2241 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9750   -2.8534   -0.1189 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6398   -1.4098   -0.0963 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8372   -0.6218    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    0.3204    1.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962   -0.7762    1.9923 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704    0.1007    3.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -1.6814    1.9855 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2096   -1.2288    1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532   -2.0904    1.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645    0.0224    0.6250 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863    0.9144    0.7389 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.9536    1.6860   -0.3968 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1644    2.1138   -1.2033 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0713    0.9612   -1.4637 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5374    0.4359   -0.0751 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5889   -0.5573   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3657   -1.6961   -0.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9681   -0.2438    0.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9657   -1.1908   -0.2108 N   0  0  2  0  0  0  0  0  0  0  0  0
   11.2105   -0.6693   -0.6744 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7147    0.4628    0.1626 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7181    0.7641    1.2586 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3782    1.0272    0.5488 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6606    2.0420   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5741    1.8570   -1.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0602    3.3247   -0.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -0.5343   -1.9596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5875    0.5851   -2.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -1.4710   -3.0946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5569   -0.6967   -4.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438   -2.1181   -3.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9903   -0.0327    1.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2773    0.4837    1.2969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2380   -0.6905    1.1201 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0987   -1.6919    2.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1701    3.0695   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5658    2.9462   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9502    4.2732   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5094    2.9326    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5685    1.6401    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8411    0.8186   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3670    2.4196   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4209    3.3178    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2881    2.5876    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7028    1.0036   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2555    2.5580    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6922    0.5328    3.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626    0.1366    3.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0945   -1.1125    3.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487    2.0350    2.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    0.8086    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811   -2.0219   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733   -0.5707   -2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470   -2.4163   -2.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356   -3.1040   -3.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304   -4.4175   -1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -3.7516   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464   -3.0661   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853   -3.3345    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139   -0.8888   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616   -0.3726    3.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3581   -1.7430    3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515   -2.7450    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5467    1.5215    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930    1.2852   -1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    2.6558   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742    2.4715   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167    2.9480   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9242    1.2886   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    0.1454   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9269    1.3468    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6478   -1.9905   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1382   -0.3928   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9651   -1.4965   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7871    1.4088   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7393    0.2903    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6387   -0.0968    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0679    1.6823    1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7101    1.4052    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4261    3.9120    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4540   -0.0106   -1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    0.7490   -3.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039   -2.2781   -3.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -1.2896   -5.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731    0.2430   -4.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.5211   -4.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306   -2.7993   -2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0183   -2.7002   -3.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630   -1.3013   -3.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5163    0.9691    2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9444   -1.2139    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2816   -0.3631    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8626   -2.4842    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1258   -2.1881    2.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3424   -1.2221    3.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
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M  END

     RDKit          3D

115118  0  0  0  0  0  0  0  0999 V2000
  -10.0840    3.1815   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7011    2.2902    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5038    1.4020    0.1278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3512    2.2855   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9997    1.7326    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1085    1.0093    1.4764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6273    1.9118    2.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359    0.5411    1.9446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8723   -0.0180    3.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594    1.6991    2.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040   -0.4138    1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6090   -1.5505    0.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228   -0.1006    0.3222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -1.1005   -0.5943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8995   -1.2336   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -1.2706    1.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -1.3135   -0.6886 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -1.3331   -2.1181 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568   -2.5932   -2.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177   -3.4829   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750   -2.8534   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -1.4098   -0.0963 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8372   -0.6218    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107213D          

115118  0  0  0  0            999 V2000
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    2.2616   -0.3726    3.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3581   -1.7430    3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5467    1.5215    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930    1.2852   -1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2816   -0.3631    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8626   -2.4842    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1258   -2.1881    2.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3424   -1.2221    3.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
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  2 59  1  0  0  0  0
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  3 61  1  6  0  0  0
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 54112  1  0  0  0  0
 55113  1  0  0  0  0
 55114  1  0  0  0  0
 55115  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016384

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C(=O)[C@]1([H])N(N([H])C([H])([H])C([H])([H])C1([H])[H])C(=O)[C@@]([H])(N([H])C(=O)[C@](O[H])(C([H])([H])[H])[C@]1(O[H])O[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H])[C@@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N1N([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N1N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H60N8O12/c1-6-21-14-15-35(53,55-25(21)7-2)34(5,52)33(51)39-27(28(45)20(3)4)31(48)42-22(11-8-17-37-42)29(46)40(54)19-26(44)41-23(12-9-16-36-41)30(47)43-24(32(49)50)13-10-18-38-43/h20-25,27-28,36-38,45,52-54H,6-19H2,1-5H3,(H,39,51)(H,49,50)/t21-,22+,23+,24-,25+,27-,28-,34+,35+/m0/s1

> <INCHI_KEY>
DOSYPZGSPJJCQT-SAJQWLTGSA-N

> <FORMULA>
C35H60N8O12

> <MOLECULAR_WEIGHT>
784.909

> <EXACT_MASS>
784.433069404

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
81.09309158866017

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-2-[(3R)-2-(2-{1-[(3R)-2-[(2S)-2-[(2S)-2-[(2R,5S,6R)-5,6-diethyl-2-hydroxyoxan-2-yl]-2-hydroxypropanamido]-3-hydroxy-4-methylpentanoyl]-1,2-diazinan-3-yl]-N-hydroxyformamido}acetyl)-1,2-diazinane-3-carbonyl]-1,2-diazinane-3-carboxylic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-2.9740115025373917

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.719303277586386

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8569714999028757

> <JCHEM_PKA_STRONGEST_BASIC>
4.62957281698493

> <JCHEM_POLAR_SURFACE_AREA>
273.88

> <JCHEM_REFRACTIVITY>
224.78110000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-2-[(3R)-2-(2-{1-[(3R)-2-[(2S)-2-[(2S)-2-[(2R,5S,6R)-5,6-diethyl-2-hydroxyoxan-2-yl]-2-hydroxypropanamido]-3-hydroxy-4-methylpentanoyl]-1,2-diazinan-3-yl]-N-hydroxyformamido}acetyl)-1,2-diazinane-3-carbonyl]-1,2-diazinane-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

115118  0  0  0  0  0  0  0  0999 V2000
  -10.0840    3.1815   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7011    2.2902    0.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5038    1.4020    0.1278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3512    2.2855   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9997    1.7326    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1085    1.0093    1.4764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6273    1.9118    2.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359    0.5411    1.9446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8723   -0.0180    3.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594    1.6991    2.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040   -0.4138    1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6090   -1.5505    0.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9228   -0.1006    0.3222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -1.1005   -0.5943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8995   -1.2336   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435   -1.2706    1.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -1.3135   -0.6886 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -1.3331   -2.1181 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568   -2.5932   -2.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177   -3.4829   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750   -2.8534   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -1.4098   -0.0963 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8372   -0.6218    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    0.3204    1.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962   -0.7762    1.9923 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704    0.1007    3.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -1.6814    1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -1.2288    1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532   -2.0904    1.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645    0.0224    0.6250 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863    0.9144    0.7389 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536    1.6860   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1644    2.1138   -1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    0.9612   -1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5374    0.4359   -0.0751 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5889   -0.5573   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3657   -1.6961   -0.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9681   -0.2438    0.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9657   -1.1908   -0.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2105   -0.6693   -0.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7147    0.4628    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7181    0.7641    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3782    1.0272    0.5488 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6606    2.0420   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5741    1.8570   -1.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0602    3.3247   -0.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -0.5343   -1.9596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5875    0.5851   -2.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -1.4710   -3.0946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5569   -0.6967   -4.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438   -2.1181   -3.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9903   -0.0327    1.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2773    0.4837    1.2969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2380   -0.6905    1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0987   -1.6919    2.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1701    3.0695   -0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5658    2.9462   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9502    4.2732   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5094    2.9326    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5685    1.6401    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8411    0.8186   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3670    2.4196   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4209    3.3178    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2881    2.5876    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7028    1.0036   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2555    2.5580    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6922    0.5328    3.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626    0.1366    3.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0945   -1.1125    3.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487    2.0350    2.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    0.8086    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811   -2.0219   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0470   -2.4163   -2.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4356   -3.1040   -3.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3139   -0.8888   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3581   -1.7430    3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515   -2.7450    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5467    1.5215    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930    1.2852   -1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    2.6558   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742    2.4715   -2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167    2.9480   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9269    1.3468    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6478   -1.9905   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1382   -0.3928   -1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9651   -1.4965   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7871    1.4088   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7393    0.2903    0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6387   -0.0968    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0679    1.6823    1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7101    1.4052    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4261    3.9120    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4540   -0.0106   -1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    0.7490   -3.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8039   -2.2781   -3.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -1.2896   -5.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731    0.2430   -4.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -0.5211   -4.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0306   -2.7993   -2.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0183   -2.7002   -3.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6630   -1.3013   -3.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5163    0.9691    2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9444   -1.2139    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2816   -0.3631    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8626   -2.4842    2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1258   -2.1881    2.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3424   -1.2221    3.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
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  8 10  1  1
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  6 52  1  0
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 22 17  1  0
 35 30  1  0
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  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  6
  4 62  1  0
  4 63  1  0
  5 64  1  0
  5 65  1  0
  7 66  1  0
  9 67  1  0
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 47101  1  1
 48102  1  0
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 50104  1  0
 50105  1  0
 50106  1  0
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 51108  1  0
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 55115  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     -10.084   3.182  -0.667  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.701   2.290   0.472  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.504   1.402   0.128  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.351   2.285  -0.203  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.000   1.733   0.151  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.109   1.009   1.476  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.627   1.912   2.402  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.736   0.541   1.945  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.872  -0.018   3.328  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.959   1.699   2.015  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.104  -0.414   1.040  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.609  -1.551   0.882  0.00  0.00           O+0
HETATM   13  N   UNK     0      -2.923  -0.101   0.322  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.292  -1.101  -0.594  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.900  -1.234  -0.025  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.844  -1.271   1.270  0.00  0.00           O+0
HETATM   17  N   UNK     0       0.295  -1.313  -0.689  0.00  0.00           N+0
HETATM   18  N   UNK     0       0.359  -1.333  -2.118  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.057  -2.593  -2.458  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.118  -3.483  -1.224  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.975  -2.853  -0.119  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.640  -1.410  -0.096  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.837  -0.622   1.097  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.997   0.320   1.414  0.00  0.00           O+0
HETATM   25  N   UNK     0       2.896  -0.776   1.992  0.00  0.00           N+0
HETATM   26  O   UNK     0       2.870   0.101   3.083  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.982  -1.681   1.986  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.210  -1.229   1.266  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.153  -2.090   1.270  0.00  0.00           O+0
HETATM   30  N   UNK     0       5.364   0.022   0.625  0.00  0.00           N+0
HETATM   31  N   UNK     0       4.286   0.914   0.739  0.00  0.00           N+0
HETATM   32  C   UNK     0       3.954   1.686  -0.397  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.164   2.114  -1.203  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.071   0.961  -1.464  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.537   0.436  -0.075  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.589  -0.557  -0.300  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.366  -1.696  -0.753  0.00  0.00           O+0
HETATM   38  N   UNK     0       8.968  -0.244   0.007  0.00  0.00           N+0
HETATM   39  N   UNK     0       9.966  -1.191  -0.211  0.00  0.00           N+0
HETATM   40  C   UNK     0      11.210  -0.669  -0.674  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.715   0.463   0.163  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.718   0.764   1.259  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.378   1.027   0.549  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.661   2.042  -0.488  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.574   1.857  -1.708  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.060   3.325  -0.080  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.362  -0.534  -1.960  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.587   0.585  -2.130  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.527  -1.471  -3.095  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.557  -0.697  -4.422  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.944  -2.118  -3.053  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.990  -0.033   1.328  0.00  0.00           O+0
HETATM   53  C   UNK     0      -8.277   0.484   1.297  0.00  0.00           C+0
HETATM   54  C   UNK     0      -9.238  -0.691   1.120  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.099  -1.692   2.250  0.00  0.00           C+0
HETATM   56  H   UNK     0     -11.170   3.070  -0.853  0.00  0.00           H+0
HETATM   57  H   UNK     0      -9.566   2.946  -1.619  0.00  0.00           H+0
HETATM   58  H   UNK     0      -9.950   4.273  -0.408  0.00  0.00           H+0
HETATM   59  H   UNK     0      -9.509   2.933   1.352  0.00  0.00           H+0
HETATM   60  H   UNK     0     -10.569   1.640   0.774  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.841   0.819  -0.778  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.367   2.420  -1.328  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.421   3.318   0.203  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.288   2.588   0.208  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.703   1.004  -0.632  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.255   2.558   2.059  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.692   0.533   3.853  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.963   0.137   3.906  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.095  -1.113   3.326  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.949   2.035   2.935  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.424   0.809   0.374  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.881  -2.022  -0.454  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.973  -0.571  -2.436  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.047  -2.416  -2.880  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.436  -3.104  -3.211  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.630  -4.418  -1.517  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.108  -3.752  -0.863  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.046  -3.066  -0.324  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.685  -3.334   0.820  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.314  -0.889  -0.885  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.262  -0.373   3.731  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.358  -1.743   3.080  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.752  -2.745   1.790  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.547   1.522   1.573  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.193   1.285  -1.077  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.510   2.656  -0.018  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.774   2.471  -2.188  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.717   2.948  -0.752  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.924   1.289  -2.066  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.569   0.145  -2.018  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.927   1.347   0.422  0.00  0.00           H+0
HETATM   92  H   UNK     0       9.648  -1.990  -0.797  0.00  0.00           H+0
HETATM   93  H   UNK     0      11.138  -0.393  -1.754  0.00  0.00           H+0
HETATM   94  H   UNK     0      11.965  -1.496  -0.611  0.00  0.00           H+0
HETATM   95  H   UNK     0      11.787   1.409  -0.449  0.00  0.00           H+0
HETATM   96  H   UNK     0      12.739   0.290   0.557  0.00  0.00           H+0
HETATM   97  H   UNK     0      10.639  -0.097   1.936  0.00  0.00           H+0
HETATM   98  H   UNK     0      11.068   1.682   1.776  0.00  0.00           H+0
HETATM   99  H   UNK     0       8.710   1.405   1.361  0.00  0.00           H+0
HETATM  100  H   UNK     0       9.426   3.912   0.431  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.454  -0.011  -1.962  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.283   0.749  -3.044  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.804  -2.278  -3.205  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.116  -1.290  -5.172  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.073   0.243  -4.229  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.510  -0.521  -4.733  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.031  -2.799  -2.196  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.018  -2.700  -3.974  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.663  -1.301  -3.078  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.516   0.969   2.263  0.00  0.00           H+0
HETATM  111  H   UNK     0      -8.944  -1.214   0.185  0.00  0.00           H+0
HETATM  112  H   UNK     0     -10.282  -0.363   0.994  0.00  0.00           H+0
HETATM  113  H   UNK     0      -9.863  -2.484   2.040  0.00  0.00           H+0
HETATM  114  H   UNK     0      -8.126  -2.188   2.201  0.00  0.00           H+0
HETATM  115  H   UNK     0      -9.342  -1.222   3.208  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3   59   60                                             
CONECT    3    2    4   53   61                                             
CONECT    4    3    5   62   63                                             
CONECT    5    4    6   64   65                                             
CONECT    6    5    7    8   52                                             
CONECT    7    6   66                                                       
CONECT    8    6    9   10   11                                             
CONECT    9    8   67   68   69                                             
CONECT   10    8   70                                                       
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   71                                                  
CONECT   14   13   15   47   72                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19   73                                                  
CONECT   19   18   20   74   75                                             
CONECT   20   19   21   76   77                                             
CONECT   21   20   22   78   79                                             
CONECT   22   21   23   17   80                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25   81                                                       
CONECT   27   25   28   82   83                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32   84                                                  
CONECT   32   31   33   85   86                                             
CONECT   33   32   34   87   88                                             
CONECT   34   33   35   89   90                                             
CONECT   35   34   36   30   91                                             
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40   92                                                  
CONECT   40   39   41   93   94                                             
CONECT   41   40   42   95   96                                             
CONECT   42   41   43   97   98                                             
CONECT   43   42   44   38   99                                             
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44  100                                                       
CONECT   47   14   48   49  101                                             
CONECT   48   47  102                                                       
CONECT   49   47   50   51  103                                             
CONECT   50   49  104  105  106                                             
CONECT   51   49  107  108  109                                             
CONECT   52    6   53                                                       
CONECT   53   52   54    3  110                                             
CONECT   54   53   55  111  112                                             
CONECT   55   54  113  114  115                                             
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    2                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    4                                                            
CONECT   64    5                                                            
CONECT   65    5                                                            
CONECT   66    7                                                            
CONECT   67    9                                                            
CONECT   68    9                                                            
CONECT   69    9                                                            
CONECT   70   10                                                            
CONECT   71   13                                                            
CONECT   72   14                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   19                                                            
CONECT   76   20                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   21                                                            
CONECT   80   22                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   27                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   39                                                            
CONECT   93   40                                                            
CONECT   94   40                                                            
CONECT   95   41                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   46                                                            
CONECT  101   47                                                            
CONECT  102   48                                                            
CONECT  103   49                                                            
CONECT  104   50                                                            
CONECT  105   50                                                            
CONECT  106   50                                                            
CONECT  107   51                                                            
CONECT  108   51                                                            
CONECT  109   51                                                            
CONECT  110   53                                                            
CONECT  111   54                                                            
CONECT  112   54                                                            
CONECT  113   55                                                            
CONECT  114   55                                                            
CONECT  115   55                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  236    0
END

RDKit          3D

115118  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3S)-2-[(3R)-2-(2-{1-[(3R)-2-[(2S,3S)-2-{[(2R)-2-[(2R,5S,6R)-5,6-diethyl-2-hydroxyoxan-2-yl]-1,2-dihydroxypropylidene]amino}-3-hydroxy-4-methylpentanoyl]-1,2-diazinan-3-yl]-N-hydroxyformamido}acetyl)-1,2-diazinane-3-carbonyl]-1,2-diazinane-3-carboxylate	Generator

Chemical Formula

C₃₅H₆₀N₈O₁₂

Average Mass

784.9090 Da

Monoisotopic Mass

784.43307 Da

IUPAC Name

(3S)-2-[(3R)-2-(2-{1-[(3R)-2-[(2S)-2-[(2S)-2-[(2R,5S,6R)-5,6-diethyl-2-hydroxyoxan-2-yl]-2-hydroxypropanamido]-3-hydroxy-4-methylpentanoyl]-1,2-diazinan-3-yl]-N-hydroxyformamido}acetyl)-1,2-diazinane-3-carbonyl]-1,2-diazinane-3-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H]1CC[C@@](O)(O[C@@H]1CC)[C@](C)(O)C(=O)N[C@@H]([C@@H](O)C(C)C)C(=O)N1NCCC[C@@H]1C(=O)N(O)CC(=O)N1NCCC[C@@H]1C(=O)N1NCCC[C@H]1C(O)=O

InChI Identifier

InChI=1S/C35H60N8O12/c1-6-21-14-15-35(53,55-25(21)7-2)34(5,52)33(51)39-27(28(45)20(3)4)31(48)42-22(11-8-17-37-42)29(46)40(54)19-26(44)41-23(12-9-16-36-41)30(47)43-24(32(49)50)13-10-18-38-43/h20-25,27-28,36-38,45,52-54H,6-19H2,1-5H3,(H,39,51)(H,49,50)/t21-,22+,23+,24-,25+,27-,28-,34+,35+/m0/s1

InChI Key

DOSYPZGSPJJCQT-SAJQWLTGSA-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	NPAtlas	28326787

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	-0.41	ALOGPS
logP	-3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	4.63	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	273.88 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	224.78 m³·mol⁻¹	ChemAxon
Polarizability	81.09 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA023829

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439312

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139591055

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Dentigerumycin C (NP0016384)

MOL for NP0016384 (Dentigerumycin C)

3D MOL for NP0016384 (Dentigerumycin C)

3D SDF for NP0016384 (Dentigerumycin C)

3D-SDF for NP0016384 (Dentigerumycin C)

PDB for NP0016384 (Dentigerumycin C)

3D PDB for NP0016384 (Dentigerumycin C)

SMILES for NP0016384 (Dentigerumycin C)

INCHI for NP0016384 (Dentigerumycin C)

Structure for NP0016384 (Dentigerumycin C)

3D Structure for NP0016384 (Dentigerumycin C)