NP-MRD: Showing NP-Card for Acinetoferrin (NP0022751)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 07:55:41 UTC

Updated at

2021-07-15 17:39:53 UTC

NP-MRD ID

NP0022751

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Acinetoferrin

Provided By

NPAtlas

Description

Acinetoferrin is found in Acinetobacter haemolyticus. Acinetoferrin was first documented in 1994 (PMID: 8148619). Based on a literature review very few articles have been published on Acinetoferrin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108103D          

 89 88  0  0  0  0            999 V2000
   -9.4456   -1.4097   -3.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0779   -0.0826   -3.4572 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0658   -0.2658   -2.3148 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3366   -0.8399   -1.1128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3297    0.1346   -0.6519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4707   -0.3450    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5507   -1.5161    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8049   -2.0783    2.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1124   -3.3197    2.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7827   -1.5534    2.8633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1939   -2.4637    3.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3011   -0.2141    2.8806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2314   -0.0015    1.8688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0296   -0.8767    2.0765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0092   -0.5727    1.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135    0.6924    1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    1.4762    2.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695    1.2286    0.2134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4011    2.0770    0.9578 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2931    1.1708    1.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    2.6135    0.1596 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6204    1.6915   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    0.6576   -1.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330    1.9868   -0.5666 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    1.2997   -1.2221 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3998    2.0068   -0.7747 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5678    1.5626    0.6470 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6052    2.1340    1.4169 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3144    3.2317    2.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9233    1.6584    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942    2.0927    2.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3306    0.6285    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5382    0.1740    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1487   -0.8359   -0.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2658   -1.4289   -1.4388 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0105   -2.2909   -2.3892 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7429   -3.4619   -1.9037 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8831   -3.3090   -0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    3.1058    1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707    3.4257    2.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745    3.9933    2.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4013   -1.4639   -4.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4275   -1.5182   -3.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0381   -2.2354   -3.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3756    0.7120   -3.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7055    0.2262   -4.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4179    0.7419   -2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8750   -0.8938   -2.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1217   -0.9606   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9331   -1.8132   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6308    0.5343   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8690    1.0375   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764    0.3902    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3432   -2.1810    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2696   -3.3753    3.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7884   -0.0593    3.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0948    0.5741    2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692    1.0816    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5947   -0.3159    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3133   -1.9633    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054   -0.8232    3.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353   -1.2260    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769    0.3939   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    1.8395   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711    0.2555    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    3.2136    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    3.4611   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865    2.8834    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    1.2645   -2.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1711    0.2649   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115    3.1075   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1830    1.7221   -1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398    0.4214    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000    1.6108    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8431    3.1747    3.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6112    0.2482   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2246    0.5832    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4597   -1.6730    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0222   -0.3787   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4036   -2.0128   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7657   -0.6281   -2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3523   -2.5715   -3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7855   -1.6042   -2.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9974   -4.2226   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1483   -4.0132   -2.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7665   -3.9803   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5964   -3.7273    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3252   -2.3347   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975    4.0567    2.9395 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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  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
 37 38  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  5 51  1  0  0  0  0
  5 52  1  0  0  0  0
  6 53  1  0  0  0  0
  7 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 14 60  1  0  0  0  0
 14 61  1  0  0  0  0
 15 62  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 29 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 38 86  1  0  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
 41 89  1  0  0  0  0
M  END

     RDKit          3D

 89 88  0  0  0  0  0  0  0  0999 V2000
   -9.4456   -1.4097   -3.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0779   -0.0826   -3.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0658   -0.2658   -2.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3366   -0.8399   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3297    0.1346   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4707   -0.3450    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5507   -1.5161    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8049   -2.0783    2.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1124   -3.3197    2.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7827   -1.5534    2.8633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1939   -2.4637    3.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3011   -0.2141    2.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2314   -0.0015    1.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296   -0.8767    2.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0092   -0.5727    1.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135    0.6924    1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    1.4762    2.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695    1.2286    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011    2.0770    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    1.1708    1.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    2.6135    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    1.6915   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    0.6576   -1.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330    1.9868   -0.5666 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    1.2997   -1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.0068   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678    1.5626    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    2.1340    1.4169 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3144    3.2317    2.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9233    1.6584    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942    2.0927    2.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3306    0.6285    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5382    0.1740    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1487   -0.8359   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2658   -1.4289   -1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105   -2.2909   -2.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7429   -3.4619   -1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8831   -3.3090   -0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    3.1058    1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707    3.4257    2.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745    3.9933    2.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4013   -1.4639   -4.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4275   -1.5182   -3.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0381   -2.2354   -3.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3756    0.7120   -3.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7055    0.2262   -4.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4179    0.7419   -2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8750   -0.8938   -2.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1217   -0.9606   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9331   -1.8132   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6308    0.5343   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8690    1.0375   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764    0.3902    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3432   -2.1810    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2696   -3.3753    3.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7884   -0.0593    3.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0948    0.5741    2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692    1.0816    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5947   -0.3159    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3133   -1.9633    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054   -0.8232    3.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353   -1.2260    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769    0.3939   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    1.8395   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711    0.2555    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    3.2136    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    3.4611   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865    2.8834    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    1.2645   -2.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1711    0.2649   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115    3.1075   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1830    1.7221   -1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398    0.4214    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000    1.6108    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8431    3.1747    3.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6112    0.2482   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2246    0.5832    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4597   -1.6730    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0222   -0.3787   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4036   -2.0128   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7657   -0.6281   -2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3523   -2.5715   -3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7855   -1.6042   -2.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9974   -4.2226   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1483   -4.0132   -2.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7665   -3.9803   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5964   -3.7273    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3252   -2.3347   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975    4.0567    2.9395 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  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 19 39  1  0
 39 40  2  0
 39 41  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  7 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 18 63  1  0
 18 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 41 89  1  0
M  END


  Mrv1652307042108103D          

 89 88  0  0  0  0            999 V2000
   -9.4456   -1.4097   -3.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0779   -0.0826   -3.4572 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0658   -0.2658   -2.3148 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3366   -0.8399   -1.1128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3297    0.1346   -0.6519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4707   -0.3450    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5507   -1.5161    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8049   -2.0783    2.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1124   -3.3197    2.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7827   -1.5534    2.8633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1939   -2.4637    3.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3011   -0.2141    2.8806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2314   -0.0015    1.8688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0296   -0.8767    2.0765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0092   -0.5727    1.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135    0.6924    1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    1.4762    2.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695    1.2286    0.2134 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4011    2.0770    0.9578 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2931    1.1708    1.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    2.6135    0.1596 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6204    1.6915   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    0.6576   -1.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330    1.9868   -0.5666 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    1.2997   -1.2221 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3998    2.0068   -0.7747 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5678    1.5626    0.6470 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6052    2.1340    1.4169 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3144    3.2317    2.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9233    1.6584    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942    2.0927    2.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3306    0.6285    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5382    0.1740    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1487   -0.8359   -0.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2658   -1.4289   -1.4388 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0105   -2.2909   -2.3892 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7429   -3.4619   -1.9037 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8831   -3.3090   -0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    3.1058    1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707    3.4257    2.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745    3.9933    2.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4013   -1.4639   -4.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4275   -1.5182   -3.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0381   -2.2354   -3.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3756    0.7120   -3.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7055    0.2262   -4.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4179    0.7419   -2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8750   -0.8938   -2.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1217   -0.9606   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9331   -1.8132   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6308    0.5343   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8690    1.0375   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764    0.3902    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3432   -2.1810    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2696   -3.3753    3.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7884   -0.0593    3.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0948    0.5741    2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692    1.0816    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5947   -0.3159    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3133   -1.9633    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054   -0.8232    3.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353   -1.2260    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769    0.3939   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    1.8395   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711    0.2555    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    3.2136    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    3.4611   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865    2.8834    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    1.2645   -2.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1711    0.2649   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115    3.1075   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1830    1.7221   -1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398    0.4214    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000    1.6108    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8431    3.1747    3.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6112    0.2482   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2246    0.5832    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4597   -1.6730    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0222   -0.3787   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4036   -2.0128   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7657   -0.6281   -2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3523   -2.5715   -3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7855   -1.6042   -2.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9974   -4.2226   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1483   -4.0132   -2.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7665   -3.9803   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5964   -3.7273    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3252   -2.3347   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975    4.0567    2.9395 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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  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
 37 38  1  0  0  0  0
 19 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  5 51  1  0  0  0  0
  5 52  1  0  0  0  0
  6 53  1  0  0  0  0
  7 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 56  1  0  0  0  0
 12 57  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 14 60  1  0  0  0  0
 14 61  1  0  0  0  0
 15 62  1  0  0  0  0
 18 63  1  0  0  0  0
 18 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 29 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 38 86  1  0  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
 41 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022751

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H48N4O9/c1-3-5-7-9-11-15-25(35)31(40)19-13-17-29-23(33)21-28(39,27(37)38)22-24(34)30-18-14-20-32(41)26(36)16-12-10-8-6-4-2/h11-12,15-16,39-41H,3-10,13-14,17-22H2,1-2H3,(H,29,33)(H,30,34)(H,37,38)/b15-11+,16-12+

> <INCHI_KEY>
ZYPXWYPUWAXTQR-JOBJLJCHSA-N

> <FORMULA>
C28H48N4O9

> <MOLECULAR_WEIGHT>
584.711

> <EXACT_MASS>
584.342129142

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
64.59707153035828

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-({3-[(2E)-N-hydroxyoct-2-enamido]propyl}carbamoyl)-2-[({3-[(2E)-N-hydroxyoct-2-enamido]propyl}carbamoyl)methyl]propanoic acid

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
1.5104663873333322

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.508973598344706

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5542096381101165

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8854731189782816

> <JCHEM_POLAR_SURFACE_AREA>
196.81

> <JCHEM_REFRACTIVITY>
154.5593

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-({3-[(2E)-N-hydroxyoct-2-enamido]propyl}carbamoyl)-2-[({3-[(2E)-N-hydroxyoct-2-enamido]propyl}carbamoyl)methyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 88  0  0  0  0  0  0  0  0999 V2000
   -9.4456   -1.4097   -3.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0779   -0.0826   -3.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0658   -0.2658   -2.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3366   -0.8399   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3297    0.1346   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4707   -0.3450    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5507   -1.5161    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8049   -2.0783    2.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1124   -3.3197    2.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7827   -1.5534    2.8633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1939   -2.4637    3.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3011   -0.2141    2.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2314   -0.0015    1.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296   -0.8767    2.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0092   -0.5727    1.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135    0.6924    1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    1.4762    2.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695    1.2286    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011    2.0770    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    1.1708    1.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    2.6135    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    1.6915   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    0.6576   -1.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330    1.9868   -0.5666 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    1.2997   -1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.0068   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678    1.5626    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    2.1340    1.4169 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3144    3.2317    2.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9233    1.6584    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942    2.0927    2.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3306    0.6285    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5382    0.1740    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1487   -0.8359   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2658   -1.4289   -1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105   -2.2909   -2.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7429   -3.4619   -1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8831   -3.3090   -0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    3.1058    1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707    3.4257    2.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745    3.9933    2.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4013   -1.4639   -4.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4275   -1.5182   -3.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0381   -2.2354   -3.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3756    0.7120   -3.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7055    0.2262   -4.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4179    0.7419   -2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8750   -0.8938   -2.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1217   -0.9606   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9331   -1.8132   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6308    0.5343   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8690    1.0375   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764    0.3902    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3432   -2.1810    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2696   -3.3753    3.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7884   -0.0593    3.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0948    0.5741    2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692    1.0816    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5947   -0.3159    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3133   -1.9633    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054   -0.8232    3.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353   -1.2260    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769    0.3939   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    1.8395   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711    0.2555    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    3.2136    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    3.4611   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865    2.8834    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    1.2645   -2.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1711    0.2649   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115    3.1075   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1830    1.7221   -1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398    0.4214    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000    1.6108    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8431    3.1747    3.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6112    0.2482   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2246    0.5832    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4597   -1.6730    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0222   -0.3787   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4036   -2.0128   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7657   -0.6281   -2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3523   -2.5715   -3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7855   -1.6042   -2.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9974   -4.2226   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1483   -4.0132   -2.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7665   -3.9803   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5964   -3.7273    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3252   -2.3347   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975    4.0567    2.9395 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  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 19 39  1  0
 39 40  2  0
 39 41  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  7 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 18 63  1  0
 18 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 41 89  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.446  -1.410  -3.834  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.078  -0.083  -3.457  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.066  -0.266  -2.315  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.337  -0.840  -1.113  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.330   0.135  -0.652  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.471  -0.345   0.489  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.551  -1.516   1.036  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.805  -2.078   2.097  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.112  -3.320   2.433  0.00  0.00           O+0
HETATM   10  N   UNK     0      -6.783  -1.553   2.863  0.00  0.00           N+0
HETATM   11  O   UNK     0      -6.194  -2.464   3.773  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.301  -0.214   2.881  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.231  -0.002   1.869  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.030  -0.877   2.076  0.00  0.00           C+0
HETATM   15  N   UNK     0      -3.009  -0.573   1.077  0.00  0.00           N+0
HETATM   16  C   UNK     0      -2.414   0.692   1.180  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.714   1.476   2.095  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.369   1.229   0.213  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.401   2.077   0.958  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.293   1.171   1.911  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.727   2.614   0.160  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.620   1.692  -0.534  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.254   0.658  -1.112  0.00  0.00           O+0
HETATM   24  N   UNK     0       3.033   1.987  -0.567  0.00  0.00           N+0
HETATM   25  C   UNK     0       4.065   1.300  -1.222  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.400   2.007  -0.775  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.568   1.563   0.647  0.00  0.00           C+0
HETATM   28  N   UNK     0       6.605   2.134   1.417  0.00  0.00           N+0
HETATM   29  O   UNK     0       6.314   3.232   2.193  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.923   1.658   1.438  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.794   2.093   2.247  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.331   0.629   0.479  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.538   0.174   0.470  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.149  -0.836  -0.405  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.266  -1.429  -1.439  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.011  -2.291  -2.389  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.743  -3.462  -1.904  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.883  -3.309  -0.978  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.975   3.106   1.700  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.071   3.426   2.741  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.875   3.993   2.082  0.00  0.00           O+0
HETATM   42  H   UNK     0      -9.401  -1.464  -4.936  0.00  0.00           H+0
HETATM   43  H   UNK     0      -8.428  -1.518  -3.457  0.00  0.00           H+0
HETATM   44  H   UNK     0     -10.038  -2.235  -3.390  0.00  0.00           H+0
HETATM   45  H   UNK     0      -9.376   0.712  -3.267  0.00  0.00           H+0
HETATM   46  H   UNK     0     -10.706   0.226  -4.344  0.00  0.00           H+0
HETATM   47  H   UNK     0     -11.418   0.742  -2.006  0.00  0.00           H+0
HETATM   48  H   UNK     0     -11.875  -0.894  -2.694  0.00  0.00           H+0
HETATM   49  H   UNK     0     -11.122  -0.961  -0.326  0.00  0.00           H+0
HETATM   50  H   UNK     0      -9.933  -1.813  -1.442  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.631   0.534  -1.431  0.00  0.00           H+0
HETATM   52  H   UNK     0      -9.869   1.038  -0.264  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.776   0.390   0.822  0.00  0.00           H+0
HETATM   54  H   UNK     0      -9.343  -2.181   0.559  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.270  -3.375   3.370  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.788  -0.059   3.899  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.095   0.574   2.907  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.969   1.082   1.722  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.595  -0.316   0.823  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.313  -1.963   1.889  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.705  -0.823   3.104  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.735  -1.226   0.337  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.877   0.394  -0.304  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.938   1.839  -0.505  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.171   0.256   1.566  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.376   3.214   0.895  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.381   3.461  -0.528  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.287   2.883   0.012  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.078   1.264  -2.298  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.171   0.265  -0.802  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.212   3.107  -0.781  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.183   1.722  -1.456  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.740   0.421   0.561  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.600   1.611   1.213  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.843   3.175   3.051  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.611   0.248  -0.225  0.00  0.00           H+0
HETATM   77  H   UNK     0      10.225   0.583   1.240  0.00  0.00           H+0
HETATM   78  H   UNK     0      10.460  -1.673   0.272  0.00  0.00           H+0
HETATM   79  H   UNK     0      11.022  -0.379  -0.936  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.404  -2.013  -1.022  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.766  -0.628  -2.045  0.00  0.00           H+0
HETATM   82  H   UNK     0       9.352  -2.571  -3.268  0.00  0.00           H+0
HETATM   83  H   UNK     0      10.786  -1.604  -2.875  0.00  0.00           H+0
HETATM   84  H   UNK     0       9.997  -4.223  -1.487  0.00  0.00           H+0
HETATM   85  H   UNK     0      11.148  -4.013  -2.817  0.00  0.00           H+0
HETATM   86  H   UNK     0      12.767  -3.980  -1.292  0.00  0.00           H+0
HETATM   87  H   UNK     0      11.596  -3.727   0.029  0.00  0.00           H+0
HETATM   88  H   UNK     0      12.325  -2.335  -0.837  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.397   4.057   2.939  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3   45   46                                             
CONECT    3    2    4   47   48                                             
CONECT    4    3    5   49   50                                             
CONECT    5    4    6   51   52                                             
CONECT    6    5    7   53                                                  
CONECT    7    6    8   54                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10   55                                                       
CONECT   12   10   13   56   57                                             
CONECT   13   12   14   58   59                                             
CONECT   14   13   15   60   61                                             
CONECT   15   14   16   62                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   63   64                                             
CONECT   19   18   20   21   39                                             
CONECT   20   19   65                                                       
CONECT   21   19   22   66   67                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   68                                                  
CONECT   25   24   26   69   70                                             
CONECT   26   25   27   71   72                                             
CONECT   27   26   28   73   74                                             
CONECT   28   27   29   30                                                  
CONECT   29   28   75                                                       
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   76                                                  
CONECT   33   32   34   77                                                  
CONECT   34   33   35   78   79                                             
CONECT   35   34   36   80   81                                             
CONECT   36   35   37   82   83                                             
CONECT   37   36   38   84   85                                             
CONECT   38   37   86   87   88                                             
CONECT   39   19   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   89                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   29                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   41                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  176    0
END

RDKit          3D

89 88  0  0  0  0  0  0  0  0999 V2000
   -9.4456   -1.4097   -3.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0779   -0.0826   -3.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0658   -0.2658   -2.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3366   -0.8399   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3297    0.1346   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4707   -0.3450    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5507   -1.5161    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8049   -2.0783    2.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1124   -3.3197    2.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7827   -1.5534    2.8633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1939   -2.4637    3.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3011   -0.2141    2.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2314   -0.0015    1.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296   -0.8767    2.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0092   -0.5727    1.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135    0.6924    1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    1.4762    2.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3695    1.2286    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4011    2.0770    0.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931    1.1708    1.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270    2.6135    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    1.6915   -0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    0.6576   -1.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330    1.9868   -0.5666 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    1.2997   -1.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.0068   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678    1.5626    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052    2.1340    1.4169 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3144    3.2317    2.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9233    1.6584    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942    2.0927    2.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3306    0.6285    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5382    0.1740    0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1487   -0.8359   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2658   -1.4289   -1.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105   -2.2909   -2.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7429   -3.4619   -1.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8831   -3.3090   -0.9783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    3.1058    1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0707    3.4257    2.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745    3.9933    2.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4013   -1.4639   -4.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4275   -1.5182   -3.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0381   -2.2354   -3.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3756    0.7120   -3.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7055    0.2262   -4.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4179    0.7419   -2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8750   -0.8938   -2.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1217   -0.9606   -0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9331   -1.8132   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6308    0.5343   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8690    1.0375   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7764    0.3902    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3432   -2.1810    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2696   -3.3753    3.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7884   -0.0593    3.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0948    0.5741    2.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692    1.0816    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5947   -0.3159    0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3133   -1.9633    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054   -0.8232    3.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7353   -1.2260    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769    0.3939   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    1.8395   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711    0.2555    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3759    3.2136    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    3.4611   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865    2.8834    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    1.2645   -2.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1711    0.2649   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115    3.1075   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1830    1.7221   -1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398    0.4214    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000    1.6108    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8431    3.1747    3.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6112    0.2482   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2246    0.5832    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4597   -1.6730    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0222   -0.3787   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4036   -2.0128   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7657   -0.6281   -2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3523   -2.5715   -3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7855   -1.6042   -2.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9974   -4.2226   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1483   -4.0132   -2.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7665   -3.9803   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5964   -3.7273    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3252   -2.3347   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975    4.0567    2.9395 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  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 19 39  1  0
 39 40  2  0
 39 41  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  7 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 18 63  1  0
 18 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 29 75  1  0
 32 76  1  0
 33 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 37 84  1  0
 37 85  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 41 89  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₄₈N₄O₉

Average Mass

584.7110 Da

Monoisotopic Mass

584.34213 Da

IUPAC Name

2-hydroxy-3-({3-[(2E)-N-hydroxyoct-2-enamido]propyl}carbamoyl)-2-[({3-[(2E)-N-hydroxyoct-2-enamido]propyl}carbamoyl)methyl]propanoic acid

Traditional Name

2-hydroxy-3-({3-[(2E)-N-hydroxyoct-2-enamido]propyl}carbamoyl)-2-[({3-[(2E)-N-hydroxyoct-2-enamido]propyl}carbamoyl)methyl]propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCC\C=C\C(=O)N(O)CCCNC(=O)CC(O)(CC(=O)NCCCN(O)C(=O)\C=C\CCCCC)C(O)=O

InChI Identifier

InChI=1S/C28H48N4O9/c1-3-5-7-9-11-15-25(35)31(40)19-13-17-29-23(33)21-28(39,27(37)38)22-24(34)30-18-14-20-32(41)26(36)16-12-10-8-6-4-2/h11-12,15-16,39-41H,3-10,13-14,17-22H2,1-2H3,(H,29,33)(H,30,34)(H,37,38)/b15-11+,16-12+

InChI Key

ZYPXWYPUWAXTQR-JOBJLJCHSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acinetobacter haemolyticus	NPAtlas	8148619

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	2.46	ALOGPS
logP	1.51	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.55	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	196.81 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	154.56 m³·mol⁻¹	ChemAxon
Polarizability	64.6 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

NPA010195

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9988587

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11813928

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Okujo N, Sakakibara Y, Yoshida T, Yamamoto S: Structure of acinetoferrin, a new citrate-based dihydroxamate siderophore from Acinetobacter haemolyticus. Biometals. 1994 Apr;7(2):170-6. doi: 10.1007/BF00140488. [PubMed:8148619 ]

Showing NP-Card for Acinetoferrin (NP0022751)

MOL for NP0022751 (Acinetoferrin)

3D MOL for NP0022751 (Acinetoferrin)

3D SDF for NP0022751 (Acinetoferrin)

3D-SDF for NP0022751 (Acinetoferrin)

PDB for NP0022751 (Acinetoferrin)

3D PDB for NP0022751 (Acinetoferrin)

SMILES for NP0022751 (Acinetoferrin)

INCHI for NP0022751 (Acinetoferrin)

Structure for NP0022751 (Acinetoferrin)

3D Structure for NP0022751 (Acinetoferrin)