NP-MRD: Showing NP-Card for Apo-heterobactin S2 (NP0012284)

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Record Information

Version

2.0

Created at

2021-01-05 21:42:47 UTC

Updated at

2021-07-15 17:11:21 UTC

NP-MRD ID

NP0012284

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Apo-heterobactin S2

Provided By

NPAtlas

Description

Apo-heterobactin S2 is found in Rhodococcus erythropolis PR4. Based on a literature review very few articles have been published on Apo-heterobactin S2.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121593D          

 83 85  0  0  0  0            999 V2000
    3.6333    2.4583   -4.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723    3.8728   -3.4569 S   0  0  2  0  0  6  0  0  0  0  0  0
    2.9025    5.0294   -4.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    4.2609   -2.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    3.4359   -2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918    4.0170   -2.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    3.6996   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    2.7587   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399    2.4966    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797    3.1682    0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665    1.7296    2.1196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048    1.8091    2.7390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9345    2.4673    4.0154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3839    2.1532    5.2942 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0049    2.0161    5.6859 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8415    0.9960    5.1474 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512   -0.2823    5.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927   -0.4831    6.2390 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -1.2442    4.9609 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.2096   -2.2173    4.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463   -3.4986    4.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -2.0609    3.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134   -3.1764    3.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4412   -3.1250    2.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004   -1.9438    2.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2496   -0.7791    2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256    0.4201    2.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0239   -0.8409    3.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240    0.3383    3.7095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544    0.4535    2.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -0.2027    3.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200    0.0061    1.2974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106   -1.2456    1.0438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3967   -1.6663   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1460   -2.6494   -0.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6263   -1.0951   -1.3998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -1.4359   -2.7829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1909   -1.2923   -3.3686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2030   -2.2066   -2.6597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7200   -3.5858   -2.3940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9723   -3.8858   -3.1130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186   -5.0497   -3.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707   -2.8864   -3.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724   -3.2217   -3.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    2.2006   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716    1.2804    0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    2.5340   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478    1.9452   -1.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364    1.5189   -4.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    2.5670   -5.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    2.3466   -4.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    4.7480   -2.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799    4.1795   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694    1.1746    2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291    2.4212    2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903    2.5748    4.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264    3.5999    3.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    1.2698    5.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    2.9784    6.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    3.0232    5.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    1.8017    6.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917   -0.1166    7.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851   -1.0520    5.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -2.1920    5.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447   -4.1930    3.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9705   -4.0701    2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9673   -1.8360    2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    1.3041    2.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    1.2224    3.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265    0.5935    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -2.0231    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -1.2418    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -0.2913   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194   -0.8945   -3.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341   -0.2613   -3.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -1.6167   -4.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -2.2694   -3.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947   -1.7822   -1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678   -3.7278   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -4.3711   -2.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086   -4.9729   -4.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    0.8502    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821    1.2750   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
  8 45  1  0  0  0  0
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 45 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47  5  1  0  0  0  0
 28 22  1  0  0  0  0
 43 37  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 53  1  0  0  0  0
 11 54  1  0  0  0  0
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M  END

     RDKit          3D

 83 85  0  0  0  0  0  0  0  0999 V2000
    3.6333    2.4583   -4.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723    3.8728   -3.4569 S   0  0  2  0  0  6  0  0  0  0  0  0
    2.9025    5.0294   -4.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    4.2609   -2.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    3.4359   -2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918    4.0170   -2.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    3.6996   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    2.7587   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399    2.4966    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797    3.1682    0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665    1.7296    2.1196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048    1.8091    2.7390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9345    2.4673    4.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    2.1532    5.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    2.0161    5.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415    0.9960    5.1474 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4850   -2.0609    3.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134   -3.1764    3.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7200    0.0061    1.2974 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0039    1.8017    6.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5746   -2.1920    5.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447   -4.1930    3.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9705   -4.0701    2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9673   -1.8360    2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6849    1.2224    3.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265    0.5935    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -2.0231    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -1.2418    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -0.2913   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194   -0.8945   -3.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341   -0.2613   -3.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -1.6167   -4.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -2.2694   -3.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947   -1.7822   -1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678   -3.7278   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -4.3711   -2.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086   -4.9729   -4.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    0.8502    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821    1.2750   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 12 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
  8 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 47  5  1  0
 28 22  1  0
 43 37  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  6 52  1  0
  7 53  1  0
 11 54  1  0
 12 55  1  6
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 23 65  1  0
 24 66  1  0
 25 67  1  0
 27 68  1  0
 29 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 36 73  1  0
 37 74  1  6
 38 75  1  0
 38 76  1  0
 39 77  1  0
 39 78  1  0
 40 79  1  0
 40 80  1  0
 42 81  1  0
 46 82  1  0
 48 83  1  0
M  END


  Mrv1652307012121593D          

 83 85  0  0  0  0            999 V2000
    3.6333    2.4583   -4.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723    3.8728   -3.4569 S   0  0  2  0  0  6  0  0  0  0  0  0
    2.9025    5.0294   -4.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    4.2609   -2.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    3.4359   -2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918    4.0170   -2.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    3.6996   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    2.7587   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399    2.4966    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797    3.1682    0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665    1.7296    2.1196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048    1.8091    2.7390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9345    2.4673    4.0154 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3839    2.1532    5.2942 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0049    2.0161    5.6859 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8415    0.9960    5.1474 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512   -0.2823    5.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927   -0.4831    6.2390 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756   -1.2442    4.9609 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.2096   -2.2173    4.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463   -3.4986    4.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -2.0609    3.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134   -3.1764    3.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4412   -3.1250    2.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004   -1.9438    2.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2496   -0.7791    2.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256    0.4201    2.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0239   -0.8409    3.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240    0.3383    3.7095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544    0.4535    2.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -0.2027    3.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200    0.0061    1.2974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106   -1.2456    1.0438 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3967   -1.6663   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1460   -2.6494   -0.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6263   -1.0951   -1.3998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -1.4359   -2.7829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1909   -1.2923   -3.3686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2030   -2.2066   -2.6597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7200   -3.5858   -2.3940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9723   -3.8858   -3.1130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186   -5.0497   -3.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707   -2.8864   -3.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724   -3.2217   -3.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    2.2006   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716    1.2804    0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    2.5340   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478    1.9452   -1.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364    1.5189   -4.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    2.5670   -5.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    2.3466   -4.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    4.7480   -2.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799    4.1795   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694    1.1746    2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291    2.4212    2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903    2.5748    4.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264    3.5999    3.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    1.2698    5.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    2.9784    6.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    3.0232    5.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    1.8017    6.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917   -0.1166    7.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851   -1.0520    5.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -2.1920    5.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447   -4.1930    3.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9705   -4.0701    2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9673   -1.8360    2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    1.3041    2.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    1.2224    3.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265    0.5935    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -2.0231    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -1.2418    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -0.2913   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194   -0.8945   -3.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341   -0.2613   -3.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -1.6167   -4.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -2.2694   -3.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947   -1.7822   -1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678   -3.7278   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -4.3711   -2.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086   -4.9729   -4.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    0.8502    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821    1.2750   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 12 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
  8 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47  5  1  0  0  0  0
 28 22  1  0  0  0  0
 43 37  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 53  1  0  0  0  0
 11 54  1  0  0  0  0
 12 55  1  6  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 19 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 27 68  1  0  0  0  0
 29 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 36 73  1  0  0  0  0
 37 74  1  6  0  0  0
 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
 42 81  1  0  0  0  0
 46 82  1  0  0  0  0
 48 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012284

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON1C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C2=C([H])C([H])=C(C(O[H])=C2O[H])[S](=O)(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])\N=C(/N([H])[H])N([H])C(=O)C2=C([H])C([H])=C([H])C(O[H])=C2O[H])C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H35N7O12S/c1-48(46,47)19-10-9-15(22(39)23(19)40)24(41)33-16(26(43)31-13-20(37)32-17-7-4-12-35(45)27(17)44)6-3-11-30-28(29)34-25(42)14-5-2-8-18(36)21(14)38/h2,5,8-10,16-17,36,38-40,45H,3-4,6-7,11-13H2,1H3,(H,31,43)(H,32,37)(H,33,41)(H3,29,30,34,42)/t16-,17+/m1/s1

> <INCHI_KEY>
PWKIBNJRODWPRK-SJORKVTESA-N

> <FORMULA>
C28H35N7O12S

> <MOLECULAR_WEIGHT>
693.69

> <EXACT_MASS>
693.206440769

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
66.0579311326742

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-5-[(E)-{amino[(2,3-dihydroxyphenyl)formamido]methylidene}amino]-2-[(2,3-dihydroxy-4-methanesulfonylphenyl)formamido]-N-({[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}methyl)pentanamide

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-1.0237101277812959

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.038392754281835

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.366567834474967

> <JCHEM_PKA_STRONGEST_BASIC>
7.345782547959276

> <JCHEM_POLAR_SURFACE_AREA>
310.38

> <JCHEM_REFRACTIVITY>
167.16289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-5-[(E)-{amino[(2,3-dihydroxyphenyl)formamido]methylidene}amino]-2-[(2,3-dihydroxy-4-methanesulfonylphenyl)formamido]-N-({[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}methyl)pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 85  0  0  0  0  0  0  0  0999 V2000
    3.6333    2.4583   -4.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723    3.8728   -3.4569 S   0  0  2  0  0  6  0  0  0  0  0  0
    2.9025    5.0294   -4.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    4.2609   -2.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    3.4359   -2.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918    4.0170   -2.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    3.6996   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364    2.7587   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399    2.4966    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797    3.1682    0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665    1.7296    2.1196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048    1.8091    2.7390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9345    2.4673    4.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    2.1532    5.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    2.0161    5.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415    0.9960    5.1474 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512   -0.2823    5.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927   -0.4831    6.2390 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2134   -3.1764    3.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8256    0.4201    2.4543 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0239   -0.8409    3.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240    0.3383    3.7095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544    0.4535    2.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221   -0.2027    3.5929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7200    0.0061    1.2974 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106   -1.2456    1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3967   -1.6663   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1460   -2.6494   -0.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6263   -1.0951   -1.3998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -1.4359   -2.7829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1909   -1.2923   -3.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -2.2066   -2.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -3.5858   -2.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723   -3.8858   -3.1130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186   -5.0497   -3.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707   -2.8864   -3.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724   -3.2217   -3.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    2.2006   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716    1.2804    0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    2.5340   -1.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478    1.9452   -1.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364    1.5189   -4.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    2.5670   -5.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    2.3466   -4.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    4.7480   -2.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799    4.1795   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694    1.1746    2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291    2.4212    2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0903    2.5748    4.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264    3.5999    3.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    1.2698    5.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    2.9784    6.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701    3.0232    5.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    1.8017    6.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917   -0.1166    7.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851   -1.0520    5.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5746   -2.1920    5.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447   -4.1930    3.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9705   -4.0701    2.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9673   -1.8360    2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    1.3041    2.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    1.2224    3.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4265    0.5935    0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -2.0231    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -1.2418    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737   -0.2913   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194   -0.8945   -3.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341   -0.2613   -3.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2420   -1.6167   -4.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -2.2694   -3.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947   -1.7822   -1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678   -3.7278   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -4.3711   -2.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086   -4.9729   -4.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    0.8502    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821    1.2750   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 12 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
  8 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 47  5  1  0
 28 22  1  0
 43 37  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  6 52  1  0
  7 53  1  0
 11 54  1  0
 12 55  1  6
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 18 62  1  0
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 23 65  1  0
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 27 68  1  0
 29 69  1  0
 32 70  1  0
 33 71  1  0
 33 72  1  0
 36 73  1  0
 37 74  1  6
 38 75  1  0
 38 76  1  0
 39 77  1  0
 39 78  1  0
 40 79  1  0
 40 80  1  0
 42 81  1  0
 46 82  1  0
 48 83  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       3.633   2.458  -4.519  0.00  0.00           C+0
HETATM    2  S   UNK     0       3.472   3.873  -3.457  0.00  0.00           S+0
HETATM    3  O   UNK     0       2.902   5.029  -4.192  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.841   4.261  -2.934  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.440   3.436  -2.108  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.192   4.017  -2.057  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.315   3.700  -1.068  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.636   2.759  -0.044  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.340   2.497   0.949  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.480   3.168   0.711  0.00  0.00           O+0
HETATM   11  N   UNK     0      -0.467   1.730   2.120  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.805   1.809   2.739  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.935   2.467   4.015  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.384   2.153   5.294  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.005   2.016   5.686  0.00  0.00           C+0
HETATM   16  N   UNK     0       0.842   0.996   5.147  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.551  -0.282   5.420  0.00  0.00           C+0
HETATM   18  N   UNK     0      -0.593  -0.483   6.239  0.00  0.00           N+0
HETATM   19  N   UNK     0       1.376  -1.244   4.961  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.210  -2.217   4.497  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.946  -3.499   4.666  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.485  -2.061   3.774  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.213  -3.176   3.476  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.441  -3.125   2.860  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.000  -1.944   2.510  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.250  -0.779   2.817  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.826   0.420   2.454  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.024  -0.841   3.433  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.324   0.338   3.709  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.454   0.454   2.618  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.722  -0.203   3.593  0.00  0.00           O+0
HETATM   32  N   UNK     0      -2.720   0.006   1.297  0.00  0.00           N+0
HETATM   33  C   UNK     0      -3.411  -1.246   1.044  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.397  -1.666  -0.370  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.146  -2.649  -0.689  0.00  0.00           O+0
HETATM   36  N   UNK     0      -2.626  -1.095  -1.400  0.00  0.00           N+0
HETATM   37  C   UNK     0      -2.574  -1.436  -2.783  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.191  -1.292  -3.369  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.203  -2.207  -2.660  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.720  -3.586  -2.394  0.00  0.00           C+0
HETATM   41  N   UNK     0      -1.972  -3.886  -3.113  0.00  0.00           N+0
HETATM   42  O   UNK     0      -2.119  -5.050  -3.783  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.971  -2.886  -3.042  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.172  -3.222  -3.200  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.880   2.201  -0.121  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.372   1.280   0.753  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.773   2.534  -1.140  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.048   1.945  -1.190  0.00  0.00           O+0
HETATM   49  H   UNK     0       3.336   1.519  -4.046  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.949   2.567  -5.419  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.674   2.347  -4.915  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.898   4.748  -2.835  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.680   4.180  -1.046  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.269   1.175   2.525  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.429   2.421   2.013  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.090   2.575   4.176  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.726   3.600   3.802  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.966   1.270   5.765  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.794   2.978   6.036  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.570   3.023   5.699  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.004   1.802   6.815  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.692  -0.117   7.210  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.385  -1.052   5.815  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.575  -2.192   5.514  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.845  -4.193   3.715  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.971  -4.070   2.659  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.967  -1.836   2.030  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.405   1.304   2.613  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.685   1.222   3.467  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.426   0.594   0.502  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.815  -2.023   1.600  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.460  -1.242   1.383  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.974  -0.291  -1.092  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.319  -0.895  -3.354  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.834  -0.261  -3.336  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.242  -1.617  -4.423  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.710  -2.269  -3.264  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.095  -1.782  -1.659  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.968  -3.728  -1.295  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.027  -4.371  -2.597  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.609  -4.973  -4.628  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.027   0.850   1.505  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.382   1.275  -0.518  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   47                                                  
CONECT    6    5    7   52                                                  
CONECT    7    6    8   53                                                  
CONECT    8    7    9   45                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   54                                                  
CONECT   12   11   13   30   55                                             
CONECT   13   12   14   56   57                                             
CONECT   14   13   15   58   59                                             
CONECT   15   14   16   60   61                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   62   63                                                  
CONECT   19   17   20   64                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24   65                                                  
CONECT   24   23   25   66                                                  
CONECT   25   24   26   67                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   68                                                       
CONECT   28   26   29   22                                                  
CONECT   29   28   69                                                       
CONECT   30   12   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   70                                                  
CONECT   33   32   34   71   72                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   73                                                  
CONECT   37   36   38   43   74                                             
CONECT   38   37   39   75   76                                             
CONECT   39   38   40   77   78                                             
CONECT   40   39   41   79   80                                             
CONECT   41   40   42   43                                                  
CONECT   42   41   81                                                       
CONECT   43   41   44   37                                                  
CONECT   44   43                                                            
CONECT   45    8   46   47                                                  
CONECT   46   45   82                                                       
CONECT   47   45   48    5                                                  
CONECT   48   47   83                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   27                                                            
CONECT   69   29                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   36                                                            
CONECT   74   37                                                            
CONECT   75   38                                                            
CONECT   76   38                                                            
CONECT   77   39                                                            
CONECT   78   39                                                            
CONECT   79   40                                                            
CONECT   80   40                                                            
CONECT   81   42                                                            
CONECT   82   46                                                            
CONECT   83   48                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  170    0
END

RDKit          3D

83 85  0  0  0  0  0  0  0  0999 V2000
    3.6333    2.4583   -4.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723    3.8728   -3.4569 S   0  0  2  0  0  6  0  0  0  0  0  0
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    1.1918    4.0170   -2.0573 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
(2R)-2-{[(2,3-dihydroxy-4-methanesulfonylphenyl)(hydroxy)methylidene]amino}-5-[({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}methanimidoyl)amino]-N-({[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}methyl)pentanimidate	Generator
(2R)-2-{[(2,3-dihydroxy-4-methanesulphonylphenyl)(hydroxy)methylidene]amino}-5-[({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}methanimidoyl)amino]-N-({[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}methyl)pentanimidate	Generator
(2R)-2-{[(2,3-dihydroxy-4-methanesulphonylphenyl)(hydroxy)methylidene]amino}-5-[({[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}methanimidoyl)amino]-N-({[(3S)-1-hydroxy-2-oxopiperidin-3-yl]-C-hydroxycarbonimidoyl}methyl)pentanimidic acid	Generator

Chemical Formula

C₂₈H₃₅N₇O₁₂S

Average Mass

693.6900 Da

Monoisotopic Mass

693.20644 Da

IUPAC Name

(2R)-5-[(E)-{amino[(2,3-dihydroxyphenyl)formamido]methylidene}amino]-2-[(2,3-dihydroxy-4-methanesulfonylphenyl)formamido]-N-({[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}methyl)pentanamide

Traditional Name

(2R)-5-[(E)-{amino[(2,3-dihydroxyphenyl)formamido]methylidene}amino]-2-[(2,3-dihydroxy-4-methanesulfonylphenyl)formamido]-N-({[(3S)-1-hydroxy-2-oxopiperidin-3-yl]carbamoyl}methyl)pentanamide

CAS Registry Number

Not Available

SMILES

CS(=O)(=O)C1=C(O)C(O)=C(C=C1)C(=O)N[C@H](CCCN=C(N)NC(=O)C1=C(O)C(O)=CC=C1)C(=O)NCC(=O)N[C@H]1CCCN(O)C1=O

InChI Identifier

InChI=1S/C28H35N7O12S/c1-48(46,47)19-10-9-15(22(39)23(19)40)24(41)33-16(26(43)31-13-20(37)32-17-7-4-12-35(45)27(17)44)6-3-11-30-28(29)34-25(42)14-5-2-8-18(36)21(14)38/h2,5,8-10,16-17,36,38-40,45H,3-4,6-7,11-13H2,1H3,(H,31,43)(H,32,37)(H,33,41)(H3,29,30,34,42)/t16-,17+/m1/s1

InChI Key

PWKIBNJRODWPRK-SJORKVTESA-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
Rhodococcus erythropolis PR4	NPAtlas	24274668

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	0.06	ALOGPS
logP	-1	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	6.37	ChemAxon
pKa (Strongest Basic)	7.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	310.38 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	167.16 m³·mol⁻¹	ChemAxon
Polarizability	66.06 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

NPA018083

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439834

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588127

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Apo-heterobactin S2 (NP0012284)

MOL for NP0012284 (Apo-heterobactin S2)

3D MOL for NP0012284 (Apo-heterobactin S2)

3D SDF for NP0012284 (Apo-heterobactin S2)

3D-SDF for NP0012284 (Apo-heterobactin S2)

PDB for NP0012284 (Apo-heterobactin S2)

3D PDB for NP0012284 (Apo-heterobactin S2)

SMILES for NP0012284 (Apo-heterobactin S2)

INCHI for NP0012284 (Apo-heterobactin S2)

Structure for NP0012284 (Apo-heterobactin S2)

3D Structure for NP0012284 (Apo-heterobactin S2)