NP-MRD: Showing NP-Card for Cupriachelin (NP0010673)

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Record Information

Version

2.0

Created at

2021-01-05 20:06:47 UTC

Updated at

2021-07-15 17:06:45 UTC

NP-MRD ID

NP0010673

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cupriachelin

Provided By

NPAtlas

Description

Cupriachelin is found in Cupriavidus necator and Cupriavidus necator H16. Cupriachelin was first documented in 2012 (PMID: 22381697). Based on a literature review very few articles have been published on (2S)-2-[(2-{[(2S,3S)-2-{[(2S)-4-amino-2-{[(2S,3S)-3-carboxy-1,3-dihydroxy-2-[(1-hydroxydecylidene)amino]propylidene]amino}-1-hydroxybutylidene]amino}-3-carboxy-1,3-dihydroxypropylidene]amino}-1-hydroxyethylidene)amino]-5-[(3S)-N,3-dihydroxybutanamido]pentanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121333D          

113112  0  0  0  0            999 V2000
   12.0818   -5.1285   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3686   -4.9480   -2.0428 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0482   -3.8485   -2.8207 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0048   -2.5735   -2.0474 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5888   -2.1513   -1.7585 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8311   -1.9482   -3.0332 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3860   -1.4865   -2.7951 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4305   -0.1940   -2.0736 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1348    0.4732   -1.7739 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2853   -0.3574   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581   -1.5919   -0.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222    0.3671   -0.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449   -0.0825    0.7972 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3279    0.9760    0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711    1.9976    0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855    0.9163    1.9238 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074    1.8844    2.2389 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5535    3.2925    1.7943 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7634    3.9541    2.3977 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6603    4.0462    3.8530 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0583    1.4582    2.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223    0.2145    2.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269    2.2758    1.7404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323    1.9250    1.5959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9949    2.2002    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308    2.4712   -0.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349    2.2019   -0.2044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737    2.4575   -1.5430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2236    2.4970   -1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6543    2.6600   -2.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2121    2.3722   -0.7250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6470    2.4252   -0.9966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3066    1.5101   -0.0024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7479    0.1394   -0.2041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4080   -0.7693    0.8231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9183   -2.0957    0.5743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7791   -2.5061    1.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6415   -2.9463   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1889   -4.0839   -0.5533 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9031   -2.4888   -0.8985 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4220   -3.5406   -1.8550 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6705   -4.8627   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6273   -3.6339   -2.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0808    3.8522   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2562    4.7011   -0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3925    4.1830   -0.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358    2.5836    2.6833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6896    2.2963    2.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967    4.0420    2.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    4.6126    2.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497    4.8668    2.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244   -0.2567    2.1334 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7487    0.8866    2.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -1.4091    2.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2864   -1.2711    2.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488   -2.6618    1.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9717   -6.2165   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1819   -4.9388   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6727   -4.4482    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2964   -4.7645   -1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4681   -5.9261   -2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1387   -4.1274   -3.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5576   -3.7214   -3.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5553   -2.7105   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5601   -1.7469   -2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821   -1.1809   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0766   -2.9153   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7481   -2.9413   -3.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3650   -1.2001   -3.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9405   -1.3091   -3.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8969   -2.2848   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8742   -0.4308   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1757    0.5258   -2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5755    0.7366   -2.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666    1.4238   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3278    1.4308   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089   -1.0687    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247    0.0028    2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864    2.0045    3.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893    3.9110    2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860    3.3791    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188    3.4843    2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732    5.0006    2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853    4.1113    4.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    4.7527    4.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201    3.3012    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737    0.8278    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0777    1.9847    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260    1.7196   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610    3.4403   -1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9743    2.2394    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8422    2.2357   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3923    1.4587   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2098    1.8644    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6403    0.2058    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8626   -0.2909   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0484   -0.4818    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4953   -0.6503    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9469   -3.3670    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6296   -2.3655   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8163   -1.5131   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4215   -3.1362   -2.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7275   -5.1529   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0666   -5.6849   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4244   -4.8358   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0680   -3.4998   -3.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8922    4.8628   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869    2.1083    3.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2547    2.9643    3.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8502    4.8370    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.4505    2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075    1.0488    3.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -3.4682    2.0393 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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 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
 32 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 24 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 13 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  2 60  1  0  0  0  0
  2 61  1  0  0  0  0
  3 62  1  0  0  0  0
  3 63  1  0  0  0  0
  4 64  1  0  0  0  0
  4 65  1  0  0  0  0
  5 66  1  0  0  0  0
  5 67  1  0  0  0  0
  6 68  1  0  0  0  0
  6 69  1  0  0  0  0
  7 70  1  0  0  0  0
  7 71  1  0  0  0  0
  8 72  1  0  0  0  0
  8 73  1  0  0  0  0
  9 74  1  0  0  0  0
  9 75  1  0  0  0  0
 12 76  1  0  0  0  0
 13 77  1  6  0  0  0
 16 78  1  0  0  0  0
 17 79  1  1  0  0  0
 18 80  1  0  0  0  0
 18 81  1  0  0  0  0
 19 82  1  0  0  0  0
 19 83  1  0  0  0  0
 20 84  1  0  0  0  0
 20 85  1  0  0  0  0
 23 86  1  0  0  0  0
 24 87  1  1  0  0  0
 27 88  1  0  0  0  0
 28 89  1  0  0  0  0
 28 90  1  0  0  0  0
 31 91  1  0  0  0  0
 32 92  1  6  0  0  0
 33 93  1  0  0  0  0
 33 94  1  0  0  0  0
 34 95  1  0  0  0  0
 34 96  1  0  0  0  0
 35 97  1  0  0  0  0
 35 98  1  0  0  0  0
 37 99  1  0  0  0  0
 40100  1  0  0  0  0
 40101  1  0  0  0  0
 41102  1  6  0  0  0
 42103  1  0  0  0  0
 42104  1  0  0  0  0
 42105  1  0  0  0  0
 43106  1  0  0  0  0
 46107  1  0  0  0  0
 47108  1  1  0  0  0
 48109  1  0  0  0  0
 51110  1  0  0  0  0
 52111  1  1  0  0  0
 53112  1  0  0  0  0
 56113  1  0  0  0  0
M  END

     RDKit          3D

113112  0  0  0  0  0  0  0  0999 V2000
   12.0818   -5.1285   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3686   -4.9480   -2.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0482   -3.8485   -2.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0048   -2.5735   -2.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5888   -2.1513   -1.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8311   -1.9482   -3.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3860   -1.4865   -2.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305   -0.1940   -2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1348    0.4732   -1.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2853   -0.3574   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581   -1.5919   -0.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222    0.3671   -0.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449   -0.0825    0.7972 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3279    0.9760    0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711    1.9976    0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855    0.9163    1.9238 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074    1.8844    2.2389 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5535    3.2925    1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    3.9541    2.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    4.0462    3.8530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583    1.4582    2.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223    0.2145    2.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269    2.2758    1.7404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323    1.9250    1.5959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9949    2.2002    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308    2.4712   -0.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349    2.2019   -0.2044 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121333D          

113112  0  0  0  0            999 V2000
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    1.5860    3.3791    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188    3.4843    2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732    5.0006    2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853    4.1113    4.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    4.7527    4.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201    3.3012    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0777    1.9847    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3923    1.4587   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6296   -2.3655   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8163   -1.5131   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4215   -3.1362   -2.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7275   -5.1529   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0666   -5.6849   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4244   -4.8358   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0680   -3.4998   -3.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8922    4.8628   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869    2.1083    3.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2547    2.9643    3.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8502    4.8370    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.4505    2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075    1.0488    3.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -3.4682    2.0393 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
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  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
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 17 18  1  0  0  0  0
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 31 32  1  0  0  0  0
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 35 36  1  0  0  0  0
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 13 52  1  0  0  0  0
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  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  2 60  1  0  0  0  0
  2 61  1  0  0  0  0
  3 62  1  0  0  0  0
  3 63  1  0  0  0  0
  4 64  1  0  0  0  0
  4 65  1  0  0  0  0
  5 66  1  0  0  0  0
  5 67  1  0  0  0  0
  6 68  1  0  0  0  0
  6 69  1  0  0  0  0
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  7 71  1  0  0  0  0
  8 72  1  0  0  0  0
  8 73  1  0  0  0  0
  9 74  1  0  0  0  0
  9 75  1  0  0  0  0
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 51110  1  0  0  0  0
 52111  1  1  0  0  0
 53112  1  0  0  0  0
 56113  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010673

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H57N7O16/c1-3-4-5-6-7-8-9-12-21(42)38-25(27(46)33(54)55)30(49)37-19(13-14-34)28(47)39-24(26(45)32(52)53)29(48)35-17-22(43)36-20(31(50)51)11-10-15-40(56)23(44)16-18(2)41/h18-20,24-27,41,45-46,56H,3-17,34H2,1-2H3,(H,35,48)(H,36,43)(H,37,49)(H,38,42)(H,39,47)(H,50,51)(H,52,53)(H,54,55)/t18-,19-,20-,24-,25-,26-,27-/m0/s1

> <INCHI_KEY>
NKYSSGMAMSGPMC-UBFCWUJISA-N

> <FORMULA>
C33H57N7O16

> <MOLECULAR_WEIGHT>
807.852

> <EXACT_MASS>
807.386178783

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
82.5419642141134

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{2-[(2S,3S)-2-[(2S)-4-amino-2-[(2S,3S)-3-carboxy-2-decanamido-3-hydroxypropanamido]butanamido]-3-carboxy-3-hydroxypropanamido]acetamido}-5-[(3S)-N,3-dihydroxybutanamido]pentanoic acid

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-6.97152785701012

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.224901522926893

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7360118020555038

> <JCHEM_PKA_STRONGEST_BASIC>
9.566741614970756

> <JCHEM_POLAR_SURFACE_AREA>
384.65000000000003

> <JCHEM_REFRACTIVITY>
189.02450000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{2-[(2S,3S)-2-[(2S)-4-amino-2-[(2S,3S)-3-carboxy-2-decanamido-3-hydroxypropanamido]butanamido]-3-carboxy-3-hydroxypropanamido]acetamido}-5-[(3S)-N,3-dihydroxybutanamido]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

113112  0  0  0  0  0  0  0  0999 V2000
   12.0818   -5.1285   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3686   -4.9480   -2.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0482   -3.8485   -2.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0048   -2.5735   -2.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5888   -2.1513   -1.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8311   -1.9482   -3.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3860   -1.4865   -2.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305   -0.1940   -2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1348    0.4732   -1.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2853   -0.3574   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581   -1.5919   -0.7612 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222    0.3671   -0.1379 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449   -0.0825    0.7972 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3279    0.9760    0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4711    1.9976    0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855    0.9163    1.9238 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3074    1.8844    2.2389 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5535    3.2925    1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634    3.9541    2.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    4.0462    3.8530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583    1.4582    2.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3223    0.2145    2.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269    2.2758    1.7404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323    1.9250    1.5959 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9949    2.2002    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308    2.4712   -0.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349    2.2019   -0.2044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737    2.4575   -1.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2236    2.4970   -1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6543    2.6600   -2.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2121    2.3722   -0.7250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6470    2.4252   -0.9966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3066    1.5101   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7479    0.1394   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4080   -0.7693    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9183   -2.0957    0.5743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7791   -2.5061    1.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6415   -2.9463   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1889   -4.0839   -0.5533 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9031   -2.4888   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4220   -3.5406   -1.8550 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6705   -4.8627   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6273   -3.6339   -2.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0808    3.8522   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2562    4.7011   -0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3925    4.1830   -0.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358    2.5836    2.6833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6896    2.2963    2.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967    4.0420    2.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    4.6126    2.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497    4.8668    2.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1244   -0.2567    2.1334 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7487    0.8866    2.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -1.4091    2.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2864   -1.2711    2.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488   -2.6618    1.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9717   -6.2165   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1819   -4.9388   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6727   -4.4482    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2964   -4.7645   -1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4681   -5.9261   -2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1387   -4.1274   -3.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5576   -3.7214   -3.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5553   -2.7105   -1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5601   -1.7469   -2.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821   -1.1809   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0766   -2.9153   -1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7481   -2.9413   -3.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3650   -1.2001   -3.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9405   -1.3091   -3.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8969   -2.2848   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8742   -0.4308   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1757    0.5258   -2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5755    0.7366   -2.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666    1.4238   -1.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3278    1.4308   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089   -1.0687    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247    0.0028    2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864    2.0045    3.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893    3.9110    2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860    3.3791    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188    3.4843    2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7732    5.0006    2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5853    4.1113    4.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    4.7527    4.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201    3.3012    1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737    0.8278    1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0777    1.9847    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3260    1.7196   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610    3.4403   -1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9743    2.2394    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8422    2.2357   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3923    1.4587   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2098    1.8644    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6403    0.2058    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8626   -0.2909   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0484   -0.4818    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4953   -0.6503    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9469   -3.3670    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6296   -2.3655   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8163   -1.5131   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4215   -3.1362   -2.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7275   -5.1529   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0666   -5.6849   -1.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4244   -4.8358   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0680   -3.4998   -3.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8922    4.8628   -0.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9869    2.1083    3.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2547    2.9643    3.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8502    4.8370    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.4505    2.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075    1.0488    3.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666   -3.4682    2.0393 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
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 13 14  1  0
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 17 21  1  0
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 32 44  1  0
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 49 51  1  0
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 54 56  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
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 34 95  1  0
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 35 98  1  0
 37 99  1  0
 40100  1  0
 40101  1  0
 41102  1  6
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 42105  1  0
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 51110  1  0
 52111  1  1
 53112  1  0
 56113  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      12.082  -5.128  -0.728  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.369  -4.948  -2.043  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.048  -3.849  -2.821  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.005  -2.574  -2.047  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.589  -2.151  -1.759  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.831  -1.948  -3.033  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.386  -1.486  -2.795  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.431  -0.194  -2.074  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.135   0.473  -1.774  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.285  -0.357  -0.889  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.358  -1.592  -0.761  0.00  0.00           O+0
HETATM   12  N   UNK     0       5.322   0.367  -0.138  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.345  -0.083   0.797  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.328   0.976   0.993  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.471   1.998   0.233  0.00  0.00           O+0
HETATM   16  N   UNK     0       2.285   0.916   1.924  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.307   1.884   2.239  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.554   3.293   1.794  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.763   3.954   2.398  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.660   4.046   3.853  0.00  0.00           N+0
HETATM   21  C   UNK     0      -0.058   1.458   2.076  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.322   0.215   2.260  0.00  0.00           O+0
HETATM   23  N   UNK     0      -1.127   2.276   1.740  0.00  0.00           N+0
HETATM   24  C   UNK     0      -2.532   1.925   1.596  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.995   2.200   0.229  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.131   2.471  -0.686  0.00  0.00           O+0
HETATM   27  N   UNK     0      -4.335   2.202  -0.204  0.00  0.00           N+0
HETATM   28  C   UNK     0      -4.774   2.458  -1.543  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.224   2.497  -1.736  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.654   2.660  -2.910  0.00  0.00           O+0
HETATM   31  N   UNK     0      -7.212   2.372  -0.725  0.00  0.00           N+0
HETATM   32  C   UNK     0      -8.647   2.425  -0.997  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.307   1.510  -0.002  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.748   0.139  -0.204  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.408  -0.769   0.823  0.00  0.00           C+0
HETATM   36  N   UNK     0      -8.918  -2.096   0.574  0.00  0.00           N+0
HETATM   37  O   UNK     0      -7.779  -2.506   1.175  0.00  0.00           O+0
HETATM   38  C   UNK     0      -9.642  -2.946  -0.302  0.00  0.00           C+0
HETATM   39  O   UNK     0      -9.189  -4.084  -0.553  0.00  0.00           O+0
HETATM   40  C   UNK     0     -10.903  -2.489  -0.899  0.00  0.00           C+0
HETATM   41  C   UNK     0     -11.422  -3.541  -1.855  0.00  0.00           C+0
HETATM   42  C   UNK     0     -11.671  -4.863  -1.224  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.627  -3.634  -2.966  0.00  0.00           O+0
HETATM   44  C   UNK     0      -9.081   3.852  -0.746  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.256   4.701  -0.369  0.00  0.00           O+0
HETATM   46  O   UNK     0     -10.393   4.183  -0.944  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.336   2.584   2.683  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.690   2.296   2.625  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.097   4.042   2.816  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.022   4.613   2.975  0.00  0.00           O+0
HETATM   51  O   UNK     0      -4.250   4.867   2.749  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.124  -0.257   2.133  0.00  0.00           C+0
HETATM   53  O   UNK     0       5.749   0.887   2.523  0.00  0.00           O+0
HETATM   54  C   UNK     0       6.031  -1.409   2.106  0.00  0.00           C+0
HETATM   55  O   UNK     0       7.286  -1.271   2.237  0.00  0.00           O+0
HETATM   56  O   UNK     0       5.449  -2.662   1.931  0.00  0.00           O+0
HETATM   57  H   UNK     0      11.972  -6.216  -0.408  0.00  0.00           H+0
HETATM   58  H   UNK     0      13.182  -4.939  -0.877  0.00  0.00           H+0
HETATM   59  H   UNK     0      11.673  -4.448   0.036  0.00  0.00           H+0
HETATM   60  H   UNK     0      10.296  -4.765  -1.905  0.00  0.00           H+0
HETATM   61  H   UNK     0      11.468  -5.926  -2.592  0.00  0.00           H+0
HETATM   62  H   UNK     0      13.139  -4.127  -3.014  0.00  0.00           H+0
HETATM   63  H   UNK     0      11.558  -3.721  -3.796  0.00  0.00           H+0
HETATM   64  H   UNK     0      12.555  -2.711  -1.074  0.00  0.00           H+0
HETATM   65  H   UNK     0      12.560  -1.747  -2.583  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.682  -1.181  -1.195  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.077  -2.915  -1.126  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.748  -2.941  -3.552  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.365  -1.200  -3.642  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.941  -1.309  -3.804  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.897  -2.285  -2.246  0.00  0.00           H+0
HETATM   72  H   UNK     0       8.874  -0.431  -1.045  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.176   0.526  -2.520  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.575   0.737  -2.719  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.367   1.424  -1.211  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.328   1.431  -0.290  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.909  -1.069   0.569  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.225   0.003   2.473  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.386   2.005   3.445  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.689   3.911   2.175  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.586   3.379   0.717  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.719   3.484   2.203  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.773   5.001   2.016  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.585   4.111   4.295  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.976   4.753   4.170  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.920   3.301   1.525  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.574   0.828   1.768  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.078   1.985   0.487  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.326   1.720  -2.274  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.361   3.440  -1.880  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.974   2.239   0.279  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.842   2.236  -2.048  0.00  0.00           H+0
HETATM   93  H   UNK     0     -10.392   1.459  -0.307  0.00  0.00           H+0
HETATM   94  H   UNK     0      -9.210   1.864   1.028  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.640   0.206   0.013  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.863  -0.291  -1.189  0.00  0.00           H+0
HETATM   97  H   UNK     0      -9.048  -0.482   1.864  0.00  0.00           H+0
HETATM   98  H   UNK     0     -10.495  -0.650   0.836  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.947  -3.367   1.623  0.00  0.00           H+0
HETATM  100  H   UNK     0     -11.630  -2.365  -0.039  0.00  0.00           H+0
HETATM  101  H   UNK     0     -10.816  -1.513  -1.415  0.00  0.00           H+0
HETATM  102  H   UNK     0     -12.422  -3.136  -2.198  0.00  0.00           H+0
HETATM  103  H   UNK     0     -12.727  -5.153  -1.360  0.00  0.00           H+0
HETATM  104  H   UNK     0     -11.067  -5.685  -1.674  0.00  0.00           H+0
HETATM  105  H   UNK     0     -11.424  -4.836  -0.133  0.00  0.00           H+0
HETATM  106  H   UNK     0     -11.068  -3.500  -3.825  0.00  0.00           H+0
HETATM  107  H   UNK     0     -10.892   4.863  -0.376  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.987   2.108   3.647  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.255   2.964   3.064  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.850   4.837   1.912  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.308  -0.451   2.881  0.00  0.00           H+0
HETATM  112  H   UNK     0       5.707   1.049   3.498  0.00  0.00           H+0
HETATM  113  H   UNK     0       6.067  -3.468   2.039  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3   60   61                                             
CONECT    3    2    4   62   63                                             
CONECT    4    3    5   64   65                                             
CONECT    5    4    6   66   67                                             
CONECT    6    5    7   68   69                                             
CONECT    7    6    8   70   71                                             
CONECT    8    7    9   72   73                                             
CONECT    9    8   10   74   75                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   76                                                  
CONECT   13   12   14   52   77                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   78                                                  
CONECT   17   16   18   21   79                                             
CONECT   18   17   19   80   81                                             
CONECT   19   18   20   82   83                                             
CONECT   20   19   84   85                                                  
CONECT   21   17   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   86                                                  
CONECT   24   23   25   47   87                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   88                                                  
CONECT   28   27   29   89   90                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   91                                                  
CONECT   32   31   33   44   92                                             
CONECT   33   32   34   93   94                                             
CONECT   34   33   35   95   96                                             
CONECT   35   34   36   97   98                                             
CONECT   36   35   37   38                                                  
CONECT   37   36   99                                                       
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41  100  101                                             
CONECT   41   40   42   43  102                                             
CONECT   42   41  103  104  105                                             
CONECT   43   41  106                                                       
CONECT   44   32   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44  107                                                       
CONECT   47   24   48   49  108                                             
CONECT   48   47  109                                                       
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49  110                                                       
CONECT   52   13   53   54  111                                             
CONECT   53   52  112                                                       
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54  113                                                       
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    2                                                            
CONECT   62    3                                                            
CONECT   63    3                                                            
CONECT   64    4                                                            
CONECT   65    4                                                            
CONECT   66    5                                                            
CONECT   67    5                                                            
CONECT   68    6                                                            
CONECT   69    6                                                            
CONECT   70    7                                                            
CONECT   71    7                                                            
CONECT   72    8                                                            
CONECT   73    8                                                            
CONECT   74    9                                                            
CONECT   75    9                                                            
CONECT   76   12                                                            
CONECT   77   13                                                            
CONECT   78   16                                                            
CONECT   79   17                                                            
CONECT   80   18                                                            
CONECT   81   18                                                            
CONECT   82   19                                                            
CONECT   83   19                                                            
CONECT   84   20                                                            
CONECT   85   20                                                            
CONECT   86   23                                                            
CONECT   87   24                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   28                                                            
CONECT   91   31                                                            
CONECT   92   32                                                            
CONECT   93   33                                                            
CONECT   94   33                                                            
CONECT   95   34                                                            
CONECT   96   34                                                            
CONECT   97   35                                                            
CONECT   98   35                                                            
CONECT   99   37                                                            
CONECT  100   40                                                            
CONECT  101   40                                                            
CONECT  102   41                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   42                                                            
CONECT  106   43                                                            
CONECT  107   46                                                            
CONECT  108   47                                                            
CONECT  109   48                                                            
CONECT  110   51                                                            
CONECT  111   52                                                            
CONECT  112   53                                                            
CONECT  113   56                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  224    0
END

RDKit          3D

113112  0  0  0  0  0  0  0  0999 V2000
   12.0818   -5.1285   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-[(2-{[(2S,3S)-2-{[(2S)-4-amino-2-{[(2S,3S)-3-carboxy-1,3-dihydroxy-2-[(1-hydroxydecylidene)amino]propylidene]amino}-1-hydroxybutylidene]amino}-3-carboxy-1,3-dihydroxypropylidene]amino}-1-hydroxyethylidene)amino]-5-[(3S)-N,3-dihydroxybutanamido]pentanoate	Generator

Chemical Formula

C₃₃H₅₇N₇O₁₆

Average Mass

807.8520 Da

Monoisotopic Mass

807.38618 Da

IUPAC Name

(2S)-2-{2-[(2S,3S)-2-[(2S)-4-amino-2-[(2S,3S)-3-carboxy-2-decanamido-3-hydroxypropanamido]butanamido]-3-carboxy-3-hydroxypropanamido]acetamido}-5-[(3S)-N,3-dihydroxybutanamido]pentanoic acid

Traditional Name

(2S)-2-{2-[(2S,3S)-2-[(2S)-4-amino-2-[(2S,3S)-3-carboxy-2-decanamido-3-hydroxypropanamido]butanamido]-3-carboxy-3-hydroxypropanamido]acetamido}-5-[(3S)-N,3-dihydroxybutanamido]pentanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)N[C@@H]([C@H](O)C(O)=O)C(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@H](O)C(O)=O)C(=O)NCC(=O)N[C@@H](CCCN(O)C(=O)C[C@H](C)O)C(O)=O

InChI Identifier

InChI=1S/C33H57N7O16/c1-3-4-5-6-7-8-9-12-21(42)38-25(27(46)33(54)55)30(49)37-19(13-14-34)28(47)39-24(26(45)32(52)53)29(48)35-17-22(43)36-20(31(50)51)11-10-15-40(56)23(44)16-18(2)41/h18-20,24-27,41,45-46,56H,3-17,34H2,1-2H3,(H,35,48)(H,36,43)(H,37,49)(H,38,42)(H,39,47)(H,50,51)(H,52,53)(H,54,55)/t18-,19-,20-,24-,25-,26-,27-/m0/s1

InChI Key

NKYSSGMAMSGPMC-UBFCWUJISA-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
Cupriavidus necator	LOTUS Database	35616633
Cupriavidus necator H16	NPAtlas	22381697

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1.4	ALOGPS
logP	-7	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	2.74	ChemAxon
pKa (Strongest Basic)	9.57	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	384.65 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	189.02 m³·mol⁻¹	ChemAxon
Polarizability	82.54 Å³	ChemAxon
Number of Rings	0	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

NPA010214

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437476

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585919

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kreutzer MF, Kage H, Nett M: Structure and biosynthetic assembly of cupriachelin, a photoreactive siderophore from the bioplastic producer Cupriavidus necator H16. J Am Chem Soc. 2012 Mar 21;134(11):5415-22. doi: 10.1021/ja300620z. Epub 2012 Mar 13. [PubMed:22381697 ]

Showing NP-Card for Cupriachelin (NP0010673)

MOL for NP0010673 (Cupriachelin)

3D MOL for NP0010673 (Cupriachelin)

3D SDF for NP0010673 (Cupriachelin)

3D-SDF for NP0010673 (Cupriachelin)

PDB for NP0010673 (Cupriachelin)

3D PDB for NP0010673 (Cupriachelin)

SMILES for NP0010673 (Cupriachelin)

INCHI for NP0010673 (Cupriachelin)

Structure for NP0010673 (Cupriachelin)

3D Structure for NP0010673 (Cupriachelin)