NP-MRD: Showing NP-Card for Bacillibactin B (NP0017461)

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Record Information

Version

2.0

Created at

2021-01-06 02:10:15 UTC

Updated at

2021-07-15 17:25:33 UTC

NP-MRD ID

NP0017461

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bacillibactin B

Provided By

NPAtlas

Description

Bacillibactin B is found in Bacillus. Based on a literature review very few articles have been published on (2S,3R)-2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-{[(2S,3R)-2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-{[(2S,3R)-2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107263D          

108110  0  0  0  0            999 V2000
    5.1574    1.4860    3.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8929    2.7542 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0543    1.4966    1.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -0.6011    2.7985 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2749   -1.3230    1.6471 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212   -0.7123    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7692    0.5334    0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595   -1.4439   -0.7535 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3351   -0.3989   -1.8112 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531    0.3254   -2.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -0.0690   -1.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755    1.4266   -3.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    2.0407   -3.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    3.1514   -3.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560    3.6568   -4.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011    3.0871   -4.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923    3.6492   -5.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531    1.9688   -3.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147    1.4092   -3.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713   -1.2176    3.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175   -1.7910    4.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -1.1663    2.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224   -1.5817    3.0470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0773   -3.0703    2.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173   -0.7222    2.3815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6798   -0.7350    0.9443 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789   -1.5069    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -2.3935    0.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -1.3061   -1.4058 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7140   -2.2382   -2.1531 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -2.3476   -3.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545   -1.5825   -4.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669   -3.2333   -4.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978   -3.3052   -5.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5848   -4.1783   -6.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718   -5.0308   -6.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459   -4.9621   -4.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599   -5.8594   -4.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577   -4.0898   -3.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731   -4.0660   -2.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186    0.6024    2.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    1.3764    2.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    1.1119    3.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6024    2.3937    4.4082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6915    2.5282    5.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075    3.4425    3.6639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7849    3.0939    3.4877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8072    3.8383    4.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318    4.8474    4.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2319    3.5740    3.8850 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4459    2.4231    3.0394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0686    1.1473    3.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5510    1.0824    4.6451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2242   -0.0596    2.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8032   -1.2481    3.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9408   -2.4158    2.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4706   -2.4651    1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8824   -1.3103    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4158   -1.3108   -0.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7430   -0.1082    1.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1671    1.0178    0.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442    3.9357    2.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859    3.9418    1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512    4.3839    2.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437    2.1183    3.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5514    2.1658    2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8683    0.6408    3.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118    1.1447    3.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    2.2833    2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7366   -0.7904    3.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483   -2.3671    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4450   -2.1778   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1298   -1.9447   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2550   -0.2987   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    1.6528   -2.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528    3.5995   -3.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102    4.5405   -5.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585    4.4473   -5.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.8107   -4.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426   -1.5632    4.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -3.0988    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941   -3.6771    2.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745   -3.5312    3.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773   -1.2710    2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    0.0380    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -0.2918   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -1.4242   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761   -2.8064   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -2.6472   -6.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -4.1950   -7.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513   -5.7441   -6.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995   -6.4982   -5.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -4.6842   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250    2.7736    4.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    3.6131    6.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6662    2.2397    6.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296    2.0048    6.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    4.3624    4.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689    2.2569    2.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7533    3.4157    4.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7649    4.4546    3.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8885    2.6479    2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4020   -1.2183    4.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6320   -3.3514    3.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5792   -3.4120    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5200   -2.1932   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5611    1.0341   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    3.9798    1.9768 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 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  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 25 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
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 55 56  1  0  0  0  0
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 57 58  1  0  0  0  0
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 58 60  2  0  0  0  0
 60 61  1  0  0  0  0
 46 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 18 12  1  0  0  0  0
 39 33  1  0  0  0  0
 60 54  1  0  0  0  0
  1 65  1  0  0  0  0
  1 66  1  0  0  0  0
  1 67  1  0  0  0  0
  2 68  1  1  0  0  0
  3 69  1  0  0  0  0
  4 70  1  1  0  0  0
  5 71  1  0  0  0  0
  8 72  1  0  0  0  0
  8 73  1  0  0  0  0
  9 74  1  0  0  0  0
 13 75  1  0  0  0  0
 14 76  1  0  0  0  0
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 17 78  1  0  0  0  0
 19 79  1  0  0  0  0
 23 80  1  1  0  0  0
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 24 83  1  0  0  0  0
 25 84  1  6  0  0  0
 26 85  1  0  0  0  0
 29 86  1  0  0  0  0
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 34 89  1  0  0  0  0
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 36 91  1  0  0  0  0
 38 92  1  0  0  0  0
 40 93  1  0  0  0  0
 44 94  1  6  0  0  0
 45 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
 50100  1  0  0  0  0
 50101  1  0  0  0  0
 51102  1  0  0  0  0
 55103  1  0  0  0  0
 56104  1  0  0  0  0
 57105  1  0  0  0  0
 59106  1  0  0  0  0
 61107  1  0  0  0  0
 64108  1  0  0  0  0
M  END

     RDKit          3D

108110  0  0  0  0  0  0  0  0999 V2000
    5.1574    1.4860    3.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8929    2.7542 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0543    1.4966    1.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -0.6011    2.7985 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2749   -1.3230    1.6471 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212   -0.7123    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7692    0.5334    0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595   -1.4439   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -0.3989   -1.8112 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531    0.3254   -2.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -0.0690   -1.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755    1.4266   -3.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    2.0407   -3.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    3.1514   -3.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560    3.6568   -4.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011    3.0871   -4.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923    3.6492   -5.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531    1.9688   -3.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147    1.4092   -3.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713   -1.2176    3.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175   -1.7910    4.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -1.1663    2.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224   -1.5817    3.0470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0773   -3.0703    2.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173   -0.7222    2.3815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6798   -0.7350    0.9443 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789   -1.5069    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -2.3935    0.3501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -1.3061   -1.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -2.2382   -2.1531 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -2.3476   -3.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545   -1.5825   -4.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669   -3.2333   -4.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107263D          

108110  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0017461

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H44N6O19/c1-16(46)28(43-25(50)13-40-34(56)19-7-4-10-22(47)31(19)53)38(61)64-18(3)30(45-27(52)15-42-36(58)21-9-6-12-24(49)33(21)55)39(62)63-17(2)29(37(59)60)44-26(51)14-41-35(57)20-8-5-11-23(48)32(20)54/h4-12,16-18,28-30,46-49,53-55H,13-15H2,1-3H3,(H,40,56)(H,41,57)(H,42,58)(H,43,50)(H,44,51)(H,45,52)(H,59,60)/t16-,17-,18-,28+,29+,30+/m1/s1

> <INCHI_KEY>
LDEIYMWHXAQJSA-BDVHUIKKSA-N

> <FORMULA>
C39H44N6O19

> <MOLECULAR_WEIGHT>
900.804

> <EXACT_MASS>
900.266123221

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
84.94144581479293

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-{2-[(2,3-dihydroxyphenyl)formamido]acetamido}-3-{[(2S,3R)-2-{2-[(2,3-dihydroxyphenyl)formamido]acetamido}-3-{[(2S,3R)-2-{2-[(2,3-dihydroxyphenyl)formamido]acetamido}-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
-0.4663750456666663

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.82658886674743

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0828619342950527

> <JCHEM_PKA_STRONGEST_BASIC>
-6.328959602365395

> <JCHEM_POLAR_SURFACE_AREA>
406.10999999999996

> <JCHEM_REFRACTIVITY>
213.0338000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-{2-[(2,3-dihydroxyphenyl)formamido]acetamido}-3-{[(2S,3R)-2-{2-[(2,3-dihydroxyphenyl)formamido]acetamido}-3-{[(2S,3R)-2-{2-[(2,3-dihydroxyphenyl)formamido]acetamido}-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108110  0  0  0  0  0  0  0  0999 V2000
    5.1574    1.4860    3.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8929    2.7542 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0543    1.4966    1.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -0.6011    2.7985 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2749   -1.3230    1.6471 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212   -0.7123    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7692    0.5334    0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595   -1.4439   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -0.3989   -1.8112 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531    0.3254   -2.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -0.0690   -1.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755    1.4266   -3.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    2.0407   -3.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    3.1514   -3.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560    3.6568   -4.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011    3.0871   -4.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923    3.6492   -5.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531    1.9688   -3.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147    1.4092   -3.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6175   -1.7910    4.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2224   -1.5817    3.0470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0773   -3.0703    2.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173   -0.7222    2.3815 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7140   -2.2382   -2.1531 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6024    2.3937    4.4082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6915    2.5282    5.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075    3.4425    3.6639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7849    3.0939    3.4877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8072    3.8383    4.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318    4.8474    4.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2319    3.5740    3.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4459    2.4231    3.0394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0686    1.1473    3.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5510    1.0824    4.6451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2242   -0.0596    2.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8032   -1.2481    3.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9408   -2.4158    2.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4706   -2.4651    1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8824   -1.3103    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4158   -1.3108   -0.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7430   -0.1082    1.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1671    1.0178    0.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442    3.9357    2.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859    3.9418    1.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512    4.3839    2.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437    2.1183    3.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5514    2.1658    2.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8683    0.6408    3.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118    1.1447    3.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    2.2833    2.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7366   -0.7904    3.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483   -2.3671    1.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4450   -2.1778   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1298   -1.9447   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2550   -0.2987   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3995   -6.4982   -5.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -4.6842   -2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5250    2.7736    4.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6662    2.2397    6.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296    2.0048    6.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7649    4.4546    3.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8885    2.6479    2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4020   -1.2183    4.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6320   -3.3514    3.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5792   -3.4120    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5200   -2.1932   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5611    1.0341   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    3.9798    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
  4 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 25 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
 60 61  1  0
 46 62  1  0
 62 63  2  0
 62 64  1  0
 18 12  1  0
 39 33  1  0
 60 54  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  2 68  1  1
  3 69  1  0
  4 70  1  1
  5 71  1  0
  8 72  1  0
  8 73  1  0
  9 74  1  0
 13 75  1  0
 14 76  1  0
 15 77  1  0
 17 78  1  0
 19 79  1  0
 23 80  1  1
 24 81  1  0
 24 82  1  0
 24 83  1  0
 25 84  1  6
 26 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 34 89  1  0
 35 90  1  0
 36 91  1  0
 38 92  1  0
 40 93  1  0
 44 94  1  6
 45 95  1  0
 45 96  1  0
 45 97  1  0
 46 98  1  1
 47 99  1  0
 50100  1  0
 50101  1  0
 51102  1  0
 55103  1  0
 56104  1  0
 57105  1  0
 59106  1  0
 61107  1  0
 64108  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       5.157   1.486   3.050  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.793   0.893   2.754  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.054   1.497   1.801  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.834  -0.601   2.799  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.275  -1.323   1.647  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.721  -0.712   0.472  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.769   0.533   0.380  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.160  -1.444  -0.754  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.335  -0.399  -1.811  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.153   0.325  -2.101  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.107  -0.069  -1.438  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.975   1.427  -3.007  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.725   2.041  -3.048  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.441   3.151  -3.823  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.456   3.657  -4.585  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.701   3.087  -4.577  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.692   3.649  -5.373  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.953   1.969  -3.784  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.215   1.409  -3.796  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.671  -1.218   3.427  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.618  -1.791   4.533  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.483  -1.166   2.709  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.222  -1.582   3.047  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.077  -3.070   2.774  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.817  -0.722   2.381  0.00  0.00           C+0
HETATM   26  N   UNK     0      -0.680  -0.735   0.944  0.00  0.00           N+0
HETATM   27  C   UNK     0       0.079  -1.507   0.088  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.925  -2.393   0.350  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.116  -1.306  -1.406  0.00  0.00           C+0
HETATM   30  N   UNK     0       0.714  -2.238  -2.153  0.00  0.00           N+0
HETATM   31  C   UNK     0       0.611  -2.348  -3.559  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.255  -1.583  -4.121  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.367  -3.233  -4.403  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.998  -3.305  -5.762  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.585  -4.178  -6.623  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.572  -5.031  -6.199  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.946  -4.962  -4.852  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.960  -5.859  -4.484  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.358  -4.090  -3.990  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.773  -4.066  -2.660  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.819   0.602   2.992  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.148   1.376   2.659  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.732   1.112   3.866  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.602   2.394   4.408  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.692   2.528   5.885  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.408   3.442   3.664  0.00  0.00           C+0
HETATM   47  N   UNK     0      -3.785   3.094   3.488  0.00  0.00           N+0
HETATM   48  C   UNK     0      -4.807   3.838   4.071  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.532   4.847   4.823  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.232   3.574   3.885  0.00  0.00           C+0
HETATM   51  N   UNK     0      -6.446   2.423   3.039  0.00  0.00           N+0
HETATM   52  C   UNK     0      -6.069   1.147   3.477  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.551   1.082   4.645  0.00  0.00           O+0
HETATM   54  C   UNK     0      -6.224  -0.060   2.726  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.803  -1.248   3.368  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.941  -2.416   2.698  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.471  -2.465   1.431  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.882  -1.310   0.796  0.00  0.00           C+0
HETATM   59  O   UNK     0      -7.416  -1.311  -0.471  0.00  0.00           O+0
HETATM   60  C   UNK     0      -6.743  -0.108   1.481  0.00  0.00           C+0
HETATM   61  O   UNK     0      -7.167   1.018   0.807  0.00  0.00           O+0
HETATM   62  C   UNK     0      -1.744   3.936   2.437  0.00  0.00           C+0
HETATM   63  O   UNK     0      -2.386   3.942   1.360  0.00  0.00           O+0
HETATM   64  O   UNK     0      -0.451   4.384   2.490  0.00  0.00           O+0
HETATM   65  H   UNK     0       5.144   2.118   3.990  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.551   2.166   2.286  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.868   0.641   3.301  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.212   1.145   3.747  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.591   2.283   2.128  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.737  -0.790   3.567  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.248  -2.367   1.731  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.445  -2.178  -1.125  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.130  -1.945  -0.563  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.255  -0.299  -2.221  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.906   1.653  -2.453  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.453   3.599  -3.827  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.210   4.540  -5.186  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.559   4.447  -5.948  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.934   1.811  -4.382  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.143  -1.563   4.148  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.891  -3.099   2.042  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.794  -3.677   2.624  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.575  -3.531   3.704  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.777  -1.271   2.598  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.319   0.038   0.519  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.258  -0.292  -1.608  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.179  -1.424  -1.644  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.376  -2.806  -1.594  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.223  -2.647  -6.157  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.260  -4.195  -7.655  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.051  -5.744  -6.862  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.399  -6.498  -5.110  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.500  -4.684  -2.354  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.525   2.774   4.150  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.476   3.613   6.128  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.666   2.240   6.330  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.830   2.005   6.404  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.408   4.362   4.356  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.969   2.257   2.877  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.753   3.416   4.872  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.765   4.455   3.398  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.888   2.648   2.107  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.402  -1.218   4.346  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.632  -3.351   3.143  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.579  -3.412   0.886  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.520  -2.193  -0.986  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.561   1.034  -0.106  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.296   3.980   1.977  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    1    3    4   68                                             
CONECT    3    2   69                                                       
CONECT    4    2    5   20   70                                             
CONECT    5    4    6   71                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   72   73                                             
CONECT    9    8   10   74                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   18                                                  
CONECT   13   12   14   75                                                  
CONECT   14   13   15   76                                                  
CONECT   15   14   16   77                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   78                                                       
CONECT   18   16   19   12                                                  
CONECT   19   18   79                                                       
CONECT   20    4   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25   80                                             
CONECT   24   23   81   82   83                                             
CONECT   25   23   26   41   84                                             
CONECT   26   25   27   85                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   86   87                                             
CONECT   30   29   31   88                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   39                                                  
CONECT   34   33   35   89                                                  
CONECT   35   34   36   90                                                  
CONECT   36   35   37   91                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   92                                                       
CONECT   39   37   40   33                                                  
CONECT   40   39   93                                                       
CONECT   41   25   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46   94                                             
CONECT   45   44   95   96   97                                             
CONECT   46   44   47   62   98                                             
CONECT   47   46   48   99                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51  100  101                                             
CONECT   51   50   52  102                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   60                                                  
CONECT   55   54   56  103                                                  
CONECT   56   55   57  104                                                  
CONECT   57   56   58  105                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58  106                                                       
CONECT   60   58   61   54                                                  
CONECT   61   60  107                                                       
CONECT   62   46   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62  108                                                       
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    2                                                            
CONECT   69    3                                                            
CONECT   70    4                                                            
CONECT   71    5                                                            
CONECT   72    8                                                            
CONECT   73    8                                                            
CONECT   74    9                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   15                                                            
CONECT   78   17                                                            
CONECT   79   19                                                            
CONECT   80   23                                                            
CONECT   81   24                                                            
CONECT   82   24                                                            
CONECT   83   24                                                            
CONECT   84   25                                                            
CONECT   85   26                                                            
CONECT   86   29                                                            
CONECT   87   29                                                            
CONECT   88   30                                                            
CONECT   89   34                                                            
CONECT   90   35                                                            
CONECT   91   36                                                            
CONECT   92   38                                                            
CONECT   93   40                                                            
CONECT   94   44                                                            
CONECT   95   45                                                            
CONECT   96   45                                                            
CONECT   97   45                                                            
CONECT   98   46                                                            
CONECT   99   47                                                            
CONECT  100   50                                                            
CONECT  101   50                                                            
CONECT  102   51                                                            
CONECT  103   55                                                            
CONECT  104   56                                                            
CONECT  105   57                                                            
CONECT  106   59                                                            
CONECT  107   61                                                            
CONECT  108   64                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  220    0
END

RDKit          3D

108110  0  0  0  0  0  0  0  0999 V2000
    5.1574    1.4860    3.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8929    2.7542 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0543    1.4966    1.8009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8343   -0.6011    2.7985 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2749   -1.3230    1.6471 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212   -0.7123    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7692    0.5334    0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595   -1.4439   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -0.3989   -1.8112 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531    0.3254   -2.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -0.0690   -1.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755    1.4266   -3.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    2.0407   -3.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    3.1514   -3.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560    3.6568   -4.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011    3.0871   -4.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923    3.6492   -5.3731 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531    1.9688   -3.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147    1.4092   -3.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713   -1.2176    3.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175   -1.7910    4.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -1.1663    2.7091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224   -1.5817    3.0470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0773   -3.0703    2.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173   -0.7222    2.3815 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0789   -1.5069    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8186    0.6024    2.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    1.3764    2.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6915    2.5282    5.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075    3.4425    3.6639 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.8072    3.8383    4.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5318    4.8474    4.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2319    3.5740    3.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4459    2.4231    3.0394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0686    1.1473    3.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5510    1.0824    4.6451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2242   -0.0596    2.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8824   -1.3103    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1671    1.0178    0.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442    3.9357    2.4367 C   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
(2S,3R)-2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-{[(2S,3R)-2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-{[(2S,3R)-2-[(2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyethylidene)amino]-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoate	Generator

Chemical Formula

C₃₉H₄₄N₆O₁₉

Average Mass

900.8040 Da

Monoisotopic Mass

900.26612 Da

IUPAC Name

(2S,3R)-2-{2-[(2,3-dihydroxyphenyl)formamido]acetamido}-3-{[(2S,3R)-2-{2-[(2,3-dihydroxyphenyl)formamido]acetamido}-3-{[(2S,3R)-2-{2-[(2,3-dihydroxyphenyl)formamido]acetamido}-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H](O)[C@H](NC(=O)CNC(=O)C1=C(O)C(O)=CC=C1)C(=O)O[C@H](C)[C@H](NC(=O)CNC(=O)C1=C(O)C(O)=CC=C1)C(=O)O[C@H](C)[C@H](NC(=O)CNC(=O)C1=C(O)C(O)=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C39H44N6O19/c1-16(46)28(43-25(50)13-40-34(56)19-7-4-10-22(47)31(19)53)38(61)64-18(3)30(45-27(52)15-42-36(58)21-9-6-12-24(49)33(21)55)39(62)63-17(2)29(37(59)60)44-26(51)14-41-35(57)20-8-5-11-23(48)32(20)54/h4-12,16-18,28-30,46-49,53-55H,13-15H2,1-3H3,(H,40,56)(H,41,57)(H,42,58)(H,43,50)(H,44,51)(H,45,52)(H,59,60)/t16-,17-,18-,28+,29+,30+/m1/s1

InChI Key

LDEIYMWHXAQJSA-BDVHUIKKSA-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
Bacillus	NPAtlas	29320403

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	1.44	ALOGPS
logP	-0.47	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.08	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	406.11 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	213.03 m³·mol⁻¹	ChemAxon
Polarizability	84.94 Å³	ChemAxon
Number of Rings	3	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

NPA023276

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439247

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590560

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Bacillibactin B (NP0017461)

MOL for NP0017461 (Bacillibactin B)

3D MOL for NP0017461 (Bacillibactin B)

3D SDF for NP0017461 (Bacillibactin B)

3D-SDF for NP0017461 (Bacillibactin B)

PDB for NP0017461 (Bacillibactin B)

3D PDB for NP0017461 (Bacillibactin B)

SMILES for NP0017461 (Bacillibactin B)

INCHI for NP0017461 (Bacillibactin B)

Structure for NP0017461 (Bacillibactin B)

3D Structure for NP0017461 (Bacillibactin B)