NP-MRD: Showing NP-Card for Baumannoferrin B (NP0014519)

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Record Information

Version

2.0

Created at

2021-01-05 23:39:45 UTC

Updated at

2021-07-15 17:17:30 UTC

NP-MRD ID

NP0014519

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Baumannoferrin B

Provided By

NPAtlas

Description

Baumannoferrin B is found in Acinetobacter baumannii. Baumannoferrin B was first documented in 2015 (PMID: 26235845). Based on a literature review very few articles have been published on 1-{1-carboxy-3-[(3-carboxy-1-hydroxy-3-{[3-(N-hydroxydecanamido)propyl]-C-hydroxycarbonimidoyl}propylidene)amino]propyl}-2-hydroxy-5-oxopyrrolidine-2-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107073D          

 87 87  0  0  0  0            999 V2000
    7.9679   -3.3196   -4.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8720   -2.2842   -4.4563 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5530   -0.9820   -4.2831 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6540    0.1981   -3.9686 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9313   -0.0408   -2.6752 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0405    0.9874   -2.1682 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8270    1.3981   -2.9386 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8462    0.2743   -3.1142 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5863    0.6845   -3.8441 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9342    1.7810   -3.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    2.9485   -3.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    1.6618   -2.3897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793    2.7659   -1.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143    0.5162   -2.3489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5849   -0.4323   -1.3209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2967    0.2718    0.0070 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7954   -1.7219    1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0213   -1.9150    3.6675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1956   -1.3561    4.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6363    0.5969    4.9259 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.4413    0.0278    3.2571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7673   -0.7840    3.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7954   -0.2838    2.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6971   -2.0350    3.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8920    1.3141    2.7533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5007    2.3639    3.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3300    2.6159    4.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3742    3.1353    2.5555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2575    2.3870    1.2323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8993    1.6672    1.3409 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.9276    3.8633    1.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407   -3.8679    2.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -4.3285    3.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -4.4871    1.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6157   -2.9748   -5.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6028   -4.3363   -4.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6357   -3.2835   -3.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198   -2.3395   -5.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2707   -2.6479   -3.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4058   -1.0427   -3.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9370    0.3115   -4.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5808    1.9382   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    2.1932   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    1.8459   -3.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -0.0998   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   -0.6007   -3.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475    1.0727   -4.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407   -0.1808   -4.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    3.0943   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565    0.8491   -2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -0.0162   -3.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530   -0.9149   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -1.2612   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280    1.0447   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714    0.6211    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -0.8470    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708   -3.0503    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736   -1.0456    3.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -2.5220    4.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    0.6489    3.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9172   -1.0807    5.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1242    4.1911    2.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7621    0.2658    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0193    4.7848    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054   -4.1721    0.5315 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  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
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M  END

     RDKit          3D

 87 87  0  0  0  0  0  0  0  0999 V2000
    7.9679   -3.3196   -4.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8720   -2.2842   -4.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530   -0.9820   -4.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540    0.1981   -3.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313   -0.0408   -2.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405    0.9874   -2.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270    1.3981   -2.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462    0.2743   -3.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    0.6845   -3.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0008    3.0943   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565    0.8491   -2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -0.0162   -3.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530   -0.9149   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -1.2612   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280    1.0447   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714    0.6211    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -0.8470    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708   -3.0503    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736   -1.0456    3.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -2.5220    4.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    0.6489    3.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353    1.6948    4.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157    0.6667    6.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7409    0.4174    5.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9172   -1.0807    5.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804   -0.4878    2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929   -2.5291    3.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4280    2.9561    2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242    4.1911    2.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0930    1.6945    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2616    3.1200    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7621    0.2658    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0193    4.7848    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054   -4.1721    0.5315 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  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  2  0
 38 40  1  0
 20 41  1  0
 41 42  2  0
 41 43  1  0
 36 31  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 13 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  0
 15 67  1  0
 16 68  1  0
 16 69  1  0
 17 70  1  0
 20 71  1  6
 21 72  1  0
 21 73  1  0
 24 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  6
 30 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 37 85  1  0
 40 86  1  0
 43 87  1  0
M  END


  Mrv1652307042107073D          

 87 87  0  0  0  0            999 V2000
    7.9679   -3.3196   -4.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8720   -2.2842   -4.4563 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5530   -0.9820   -4.2831 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6540    0.1981   -3.9686 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9313   -0.0408   -2.6752 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0405    0.9874   -2.1682 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8270    1.3981   -2.9386 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8462    0.2743   -3.1142 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5863    0.6845   -3.8441 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9342    1.7810   -3.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    2.9485   -3.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    1.6618   -2.3897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793    2.7659   -1.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143    0.5162   -2.3489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5849   -0.4323   -1.3209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2967    0.2718    0.0070 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1988   -0.7807    0.9236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -1.7219    1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343   -1.6167    1.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560   -2.7333    2.3826 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0213   -1.9150    3.6675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1956   -1.3561    4.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966   -2.1881    4.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    0.0368    4.2632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6363    0.5969    4.9259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9456   -0.0061    4.6217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4413    0.0278    3.2571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7673   -0.7840    3.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7954   -0.2838    2.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6971   -2.0350    3.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8920    1.3141    2.7533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5007    2.3639    3.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3300    2.6159    4.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3742    3.1353    2.5555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2575    2.3870    1.2323 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8993    1.6672    1.3409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8080    0.5793    0.5057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    2.7247    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0374    2.6359    0.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276    3.8633    1.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407   -3.8679    2.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -4.3285    3.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7227   -4.4871    1.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6157   -2.9748   -5.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6028   -4.3363   -4.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6357   -3.2835   -3.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198   -2.3395   -5.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2707   -2.6479   -3.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4058   -1.0427   -3.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0447   -0.7065   -5.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3392    1.0665   -3.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.3115   -4.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7366   -0.2059   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864   -1.0292   -2.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315    0.6249   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5808    1.9382   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    2.1932   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    1.8459   -3.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -0.0998   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   -0.6007   -3.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475    1.0727   -4.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407   -0.1808   -4.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    3.0943   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565    0.8491   -2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -0.0162   -3.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530   -0.9149   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -1.2612   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280    1.0447   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714    0.6211    0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -0.8470    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708   -3.0503    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736   -1.0456    3.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -2.5220    4.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    0.6489    3.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353    1.6948    4.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157    0.6667    6.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7409    0.4174    5.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9172   -1.0807    5.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804   -0.4878    2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7929   -2.5291    3.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4280    2.9561    2.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1242    4.1911    2.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0930    1.6945    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2616    3.1200    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7621    0.2658    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0193    4.7848    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054   -4.1721    0.5315 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  0  0  0  0
  7  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  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 20 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 36 31  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  0  0  0  0
  5 54  1  0  0  0  0
  6 55  1  0  0  0  0
  6 56  1  0  0  0  0
  7 57  1  0  0  0  0
  7 58  1  0  0  0  0
  8 59  1  0  0  0  0
  8 60  1  0  0  0  0
  9 61  1  0  0  0  0
  9 62  1  0  0  0  0
 13 63  1  0  0  0  0
 14 64  1  0  0  0  0
 14 65  1  0  0  0  0
 15 66  1  0  0  0  0
 15 67  1  0  0  0  0
 16 68  1  0  0  0  0
 16 69  1  0  0  0  0
 17 70  1  0  0  0  0
 20 71  1  6  0  0  0
 21 72  1  0  0  0  0
 21 73  1  0  0  0  0
 24 74  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 27 79  1  6  0  0  0
 30 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 37 85  1  0  0  0  0
 40 86  1  0  0  0  0
 43 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014519

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@]([H])(C(=O)O[H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])[C@]([H])(N1C(=O)C([H])([H])C([H])([H])[C@@]1(O[H])C(=O)O[H])C(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H44N4O12/c1-2-3-4-5-6-7-8-10-21(33)30(43)16-9-14-29-23(35)18(24(36)37)17-20(32)28-15-12-19(25(38)39)31-22(34)11-13-27(31,42)26(40)41/h18-19,42-43H,2-17H2,1H3,(H,28,32)(H,29,35)(H,36,37)(H,38,39)(H,40,41)/t18-,19+,27-/m1/s1

> <INCHI_KEY>
UKCQMIFZQBMVKR-UHFFFAOYSA-N

> <FORMULA>
C27H44N4O12

> <MOLECULAR_WEIGHT>
616.665

> <EXACT_MASS>
616.295572873

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
61.132228732801345

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(1S)-1-carboxy-3-[(3R)-3-carboxy-3-{[3-(N-hydroxydecanamido)propyl]carbamoyl}propanamido]propyl]-2-hydroxy-5-oxopyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
-0.292995413000001

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.25348279909369

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6716408822989273

> <JCHEM_PKA_STRONGEST_BASIC>
-4.674559806555586

> <JCHEM_POLAR_SURFACE_AREA>
251.17999999999995

> <JCHEM_REFRACTIVITY>
147.48760000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(1S)-1-carboxy-3-[(3R)-3-carboxy-3-{[3-(N-hydroxydecanamido)propyl]carbamoyl}propanamido]propyl]-2-hydroxy-5-oxopyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 87  0  0  0  0  0  0  0  0999 V2000
    7.9679   -3.3196   -4.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8720   -2.2842   -4.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3864   -1.0292   -2.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3137    2.1932   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    1.8459   -3.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -0.0998   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   -0.6007   -3.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475    1.0727   -4.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407   -0.1808   -4.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    3.0943   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565    0.8491   -2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -0.0162   -3.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530   -0.9149   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -1.2612   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
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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       7.968  -3.320  -4.723  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.872  -2.284  -4.456  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.553  -0.982  -4.283  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.654   0.198  -3.969  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.931  -0.041  -2.675  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.040   0.987  -2.168  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.827   1.398  -2.939  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.846   0.274  -3.114  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.586   0.685  -3.844  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.934   1.781  -3.115  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.491   2.949  -3.154  0.00  0.00           O+0
HETATM   12  N   UNK     0      -0.234   1.662  -2.390  0.00  0.00           N+0
HETATM   13  O   UNK     0      -0.679   2.766  -1.668  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.114   0.516  -2.349  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.585  -0.432  -1.321  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.297   0.272   0.007  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.199  -0.781   0.924  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.795  -1.722   1.421  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.934  -1.617   1.056  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.256  -2.733   2.383  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.021  -1.915   3.668  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.196  -1.356   4.269  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.997  -2.188   4.804  0.00  0.00           O+0
HETATM   24  N   UNK     0      -1.480   0.037   4.263  0.00  0.00           N+0
HETATM   25  C   UNK     0      -2.636   0.597   4.926  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.946  -0.006   4.622  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.441   0.028   3.257  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.767  -0.784   3.351  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.795  -0.284   2.935  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.697  -2.035   3.904  0.00  0.00           O+0
HETATM   31  N   UNK     0      -4.892   1.314   2.753  0.00  0.00           N+0
HETATM   32  C   UNK     0      -5.501   2.364   3.476  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.330   2.616   4.734  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.374   3.135   2.555  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.258   2.387   1.232  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.899   1.667   1.341  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.808   0.579   0.506  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.899   2.725   1.092  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.037   2.636   0.187  0.00  0.00           O+0
HETATM   40  O   UNK     0      -3.928   3.863   1.908  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.141  -3.868   2.591  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.413  -4.329   3.702  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.723  -4.487   1.457  0.00  0.00           O+0
HETATM   44  H   UNK     0       8.616  -2.975  -5.552  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.603  -4.336  -4.823  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.636  -3.284  -3.808  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.220  -2.340  -5.363  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.271  -2.648  -3.628  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.406  -1.043  -3.553  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.045  -0.707  -5.267  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.339   1.067  -3.800  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.937   0.312  -4.779  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.737  -0.206  -1.893  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.386  -1.029  -2.826  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.632   0.625  -1.161  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.581   1.938  -1.843  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.314   2.193  -2.313  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.034   1.846  -3.908  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.522  -0.100  -2.104  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.341  -0.601  -3.598  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.948   1.073  -4.856  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.941  -0.181  -4.051  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.001   3.094  -1.044  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.156   0.849  -2.108  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.208  -0.016  -3.309  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.353  -0.915  -1.654  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.319  -1.261  -1.150  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.428   1.045  -0.163  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.271   0.621   0.368  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.154  -0.847   1.172  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.771  -3.050   2.044  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.674  -1.046   3.362  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.567  -2.522   4.410  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.791   0.649   3.714  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.635   1.695   4.609  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.416   0.667   6.027  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.741   0.417   5.353  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.917  -1.081   5.018  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.880  -0.488   2.467  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.793  -2.529   3.853  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.428   2.956   2.930  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.124   4.191   2.485  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.093   1.694   1.094  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.262   3.120   0.404  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.762   0.266   0.375  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.019   4.785   1.494  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.505  -4.172   0.532  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   47   48                                             
CONECT    3    2    4   49   50                                             
CONECT    4    3    5   51   52                                             
CONECT    5    4    6   53   54                                             
CONECT    6    5    7   55   56                                             
CONECT    7    6    8   57   58                                             
CONECT    8    7    9   59   60                                             
CONECT    9    8   10   61   62                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12   63                                                       
CONECT   14   12   15   64   65                                             
CONECT   15   14   16   66   67                                             
CONECT   16   15   17   68   69                                             
CONECT   17   16   18   70                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   41   71                                             
CONECT   21   20   22   72   73                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   74                                                  
CONECT   25   24   26   75   76                                             
CONECT   26   25   27   77   78                                             
CONECT   27   26   28   31   79                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   80                                                       
CONECT   31   27   32   36                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   81   82                                             
CONECT   35   34   36   83   84                                             
CONECT   36   35   37   38   31                                             
CONECT   37   36   85                                                       
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   86                                                       
CONECT   41   20   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   87                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   15                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   21                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   30                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   37                                                            
CONECT   86   40                                                            
CONECT   87   43                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  174    0
END

RDKit          3D

87 87  0  0  0  0  0  0  0  0999 V2000
    7.9679   -3.3196   -4.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8720   -2.2842   -4.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530   -0.9820   -4.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540    0.1981   -3.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313   -0.0408   -2.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0405    0.9874   -2.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270    1.3981   -2.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462    0.2743   -3.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    0.6845   -3.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342    1.7810   -3.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    2.9485   -3.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336    1.6618   -2.3897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793    2.7659   -1.6681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143    0.5162   -2.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849   -0.4323   -1.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2967    0.2718    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988   -0.7807    0.9236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -1.7219    1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343   -1.6167    1.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560   -2.7333    2.3826 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0213   -1.9150    3.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8993    1.6672    1.3409 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.0374    2.6359    0.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5808    1.9382   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    2.1932   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    1.8459   -3.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5222   -0.0998   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407   -0.6007   -3.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475    1.0727   -4.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407   -0.1808   -4.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    3.0943   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565    0.8491   -2.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -0.0162   -3.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530   -0.9149   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -1.2612   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280    1.0447   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1538   -0.8470    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708   -3.0503    2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736   -1.0456    3.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -2.5220    4.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    0.6489    3.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6353    1.6948    4.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157    0.6667    6.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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 20 41  1  0
 41 42  2  0
 41 43  1  0
 36 31  1  0
  1 44  1  0
  1 45  1  0
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  2 47  1  0
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  3 49  1  0
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 40 86  1  0
 43 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1-{1-carboxy-3-[(3-carboxy-1-hydroxy-3-{[3-(N-hydroxydecanamido)propyl]-C-hydroxycarbonimidoyl}propylidene)amino]propyl}-2-hydroxy-5-oxopyrrolidine-2-carboxylate	Generator

Chemical Formula

C₂₇H₄₄N₄O₁₂

Average Mass

616.6650 Da

Monoisotopic Mass

616.29557 Da

IUPAC Name

(2R)-1-[(1S)-1-carboxy-3-[(3R)-3-carboxy-3-{[3-(N-hydroxydecanamido)propyl]carbamoyl}propanamido]propyl]-2-hydroxy-5-oxopyrrolidine-2-carboxylic acid

Traditional Name

(2R)-1-[(1S)-1-carboxy-3-[(3R)-3-carboxy-3-{[3-(N-hydroxydecanamido)propyl]carbamoyl}propanamido]propyl]-2-hydroxy-5-oxopyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)N(O)CCCNC(=O)C(CC(=O)NCCC(N1C(=O)CCC1(O)C(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C27H44N4O12/c1-2-3-4-5-6-7-8-10-21(33)30(43)16-9-14-29-23(35)18(24(36)37)17-20(32)28-15-12-19(25(38)39)31-22(34)11-13-27(31,42)26(40)41/h18-19,42-43H,2-17H2,1H3,(H,28,32)(H,29,35)(H,36,37)(H,38,39)(H,40,41)

InChI Key

UKCQMIFZQBMVKR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acinetobacter baumannii	NPAtlas	26235845

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	0.58	ALOGPS
logP	-0.29	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.67	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	251.18 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	147.49 m³·mol⁻¹	ChemAxon
Polarizability	61.13 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA001975

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444538

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583647

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Penwell WF, DeGrace N, Tentarelli S, Gauthier L, Gilbert CM, Arivett BA, Miller AA, Durand-Reville TF, Joubran C, Actis LA: Discovery and Characterization of New Hydroxamate Siderophores, Baumannoferrin A and B, produced by Acinetobacter baumannii. Chembiochem. 2015 Sep 7;16(13):1896-1904. doi: 10.1002/cbic.201500147. Epub 2015 Jul 27. [PubMed:26235845 ]

Showing NP-Card for Baumannoferrin B (NP0014519)

MOL for NP0014519 (Baumannoferrin B)

3D MOL for NP0014519 (Baumannoferrin B)

3D SDF for NP0014519 (Baumannoferrin B)

3D-SDF for NP0014519 (Baumannoferrin B)

PDB for NP0014519 (Baumannoferrin B)

3D PDB for NP0014519 (Baumannoferrin B)

SMILES for NP0014519 (Baumannoferrin B)

INCHI for NP0014519 (Baumannoferrin B)

Structure for NP0014519 (Baumannoferrin B)

3D Structure for NP0014519 (Baumannoferrin B)