NP-MRD: Showing NP-Card for 4-(4-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)-n-{[4-(4-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)phenyl]imino}benzenimine oxide (NP0243187)

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Record Information

Version

2.0

Created at

2022-09-07 03:40:48 UTC

Updated at

2022-09-07 03:40:48 UTC

NP-MRD ID

NP0243187

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(4-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)-n-{[4-(4-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)phenyl]imino}benzenimine oxide

Description

4-(4-{[1-Carboxy-3-(C-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)-N-{[4-(4-{[1-carboxy-3-(C-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)phenyl]imino}benzen-1-imine oxide belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. 4-(4-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)-n-{[4-(4-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)phenyl]imino}benzenimine oxide is found in Streptomyces chattanoogensis. Based on a literature review very few articles have been published on 4-(4-{[1-carboxy-3-(C-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)-N-{[4-(4-{[1-carboxy-3-(C-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)phenyl]imino}benzen-1-imine oxide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072205402D          

 47 48  0  0  0  0            999 V2000
  -10.7171   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  4  0  0  0
 10 11  2  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  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  2  0  0  0  0
 35 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 24 41  1  0  0  0  0
 41 42  2  0  0  0  0
 21 42  1  0  0  0  0
 17 43  1  0  0  0  0
 43 44  2  0  0  0  0
 14 44  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  CHG  2  19   1  20  -1
M  END

     RDKit          3D

 81 82  0  0  0  0  0  0  0  0999 V2000
   10.7401    2.7144    1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9933    2.0526    2.0841 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8144    0.9474    1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6251    0.5924    0.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7187    0.0481    1.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3548   -1.2604    2.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3948   -2.2966    2.7411 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4210   -2.6026    1.6644 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2501   -3.9222    1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077   -4.8108    1.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2924    3.3873   -3.1193 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.2359    4.7233   -3.5830 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0756    2.7491   -2.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7680    1.3847   -3.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320    1.4912   -2.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6477    0.7556   -2.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6364    0.9079   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693    1.8910   -0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9034    1.9577    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0202    1.0532    0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0871    0.0676   -0.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1122    1.2861    1.5080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2486    0.3711    1.5311 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3873    1.1310    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6544    0.3697    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6136   -0.8714   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7495   -1.6602   -0.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5671   -1.2477   -0.6355 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8434    0.5785    3.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5620   -0.8517    3.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5396    2.8674   -1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836    0.4966   -3.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   -0.7696   -3.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741   -1.9626    3.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4246   -1.9577    4.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3902   -1.6300    5.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    1.2191   -0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1520    0.5350    2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0452   -0.1331    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8584   -1.6489    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1249   -1.1147    3.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9398   -3.2346    2.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8749   -1.8318    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0466   -4.6992   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703   -1.7793   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004   -3.1557   -2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7912   -0.1591   -2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1539    2.7305   -0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0804    2.0799    2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0382   -0.5206    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4845    2.0836    1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9945    1.3844   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4730    1.0532    0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9880    0.1412    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1469   -1.8093   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2088   -0.6135    4.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    2.3434   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688    3.4551   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8556    0.5881   -4.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273   -1.6229   -3.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5908   -0.6223    5.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  2  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 33 40  1  0
 40 42  1  0
 40 41  2  0
 25 43  1  0
 43 44  2  0
  7 47  1  0
 47 49  1  0
 47 48  2  0
 46 15  1  0
 44 22  1  0
  4 50  1  0
  2  1  1  0
  5 51  1  0
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  6 54  1  0
  7 55  1  1
  8 56  1  0
 11 57  1  0
 12 58  1  0
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 14 60  1  0
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 17 62  1  0
 45 79  1  0
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 23 63  1  0
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 28 67  1  0
 29 68  1  0
 32 69  1  0
 33 70  1  6
 34 71  1  0
 34 72  1  0
 35 73  1  0
 35 74  1  0
 37 75  1  0
 38 39  1  0
 42 76  1  0
 43 77  1  0
 44 78  1  0
 49 81  1  0
M  CHG  2  20   1  21  -1
M  END


  Mrv1652309072205402D          

 47 48  0  0  0  0            999 V2000
  -10.7171   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  4  0  0  0
 10 11  2  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  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  2  0  0  0  0
 35 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 24 41  1  0  0  0  0
 41 42  2  0  0  0  0
 21 42  1  0  0  0  0
 17 43  1  0  0  0  0
 43 44  2  0  0  0  0
 14 44  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  CHG  2  19   1  20  -1
M  END
> <DATABASE_ID>
NP0243187

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=N)CCC(NC(=O)C=CC=CC1=CC=C(C=C1)N=[N+]([O-])C1=CC=C(C=CC=CC(=O)NC(CCC(O)=N)C(O)=O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H34N6O9/c33-27(39)19-17-25(31(43)44)35-29(41)7-3-1-5-21-9-13-23(14-10-21)37-38(47)24-15-11-22(12-16-24)6-2-4-8-30(42)36-26(32(45)46)18-20-28(34)40/h1-16,25-26H,17-20H2,(H2,33,39)(H2,34,40)(H,35,41)(H,36,42)(H,43,44)(H,45,46)

> <INCHI_KEY>
WSIYCVSSMDOSIR-UHFFFAOYSA-N

> <FORMULA>
C32H34N6O9

> <MOLECULAR_WEIGHT>
646.657

> <EXACT_MASS>
646.238726699

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
69.49917932371557

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-{[1-carboxy-3-(C-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)-N-{[4-(4-{[1-carboxy-3-(C-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)phenyl]imino}benzen-1-imine oxide

> <JCHEM_LOGP>
-3.832367449115998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-0.16653025232765373

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7684918802606449

> <JCHEM_PKA_STRONGEST_BASIC>
13.123450625871577

> <JCHEM_POLAR_SURFACE_AREA>
259.39

> <JCHEM_REFRACTIVITY>
197.45830000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-{[1-carboxy-3-(C-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)-N-{[4-(4-{[1-carboxy-3-(C-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)phenyl]imino}benzenimine oxide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  N   UNK     0     -20.005  -6.930   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0     -18.672  -6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -17.338  -6.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -18.672  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.338  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0     -16.004  -1.540   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0     -16.004  -0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -17.338   0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -14.670   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.337   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.003   5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.669   7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -8.002   7.700   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      -6.668   6.930   0.000  0.00  0.00           N+1
HETATM   20  O   UNK     0      -6.668   5.390   0.000  0.00  0.00           O-1
HETATM   21  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       5.335   9.240   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      12.003  10.010   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0      10.669   7.700   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.002  12.320   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.335  12.320   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -18.672  -0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -20.005  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   45                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   44                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   43                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   42                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   41                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   32   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   24   42                                                       
CONECT   42   41   21                                                       
CONECT   43   17   44                                                       
CONECT   44   43   14                                                       
CONECT   45    6   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₄N₆O₉

Average Mass

646.6570 Da

Monoisotopic Mass

646.23873 Da

IUPAC Name

4-(4-{[1-carboxy-3-(C-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)-N-{[4-(4-{[1-carboxy-3-(C-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)phenyl]imino}benzen-1-imine oxide

Traditional Name

4-(4-{[1-carboxy-3-(C-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)-N-{[4-(4-{[1-carboxy-3-(C-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)phenyl]imino}benzenimine oxide

CAS Registry Number

Not Available

SMILES

OC(=N)CCC(NC(=O)C=CC=CC1=CC=C(C=C1)N=[N+]([O-])C1=CC=C(C=CC=CC(=O)NC(CCC(O)=N)C(O)=O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C32H34N6O9/c33-27(39)19-17-25(31(43)44)35-29(41)7-3-1-5-21-9-13-23(14-10-21)37-38(47)24-15-11-22(12-16-24)6-2-4-8-30(42)36-26(32(45)46)18-20-28(34)40/h1-16,25-26H,17-20H2,(H2,33,39)(H2,34,40)(H,35,41)(H,36,42)(H,43,44)(H,45,46)

InChI Key

WSIYCVSSMDOSIR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Streptomyces chattanoogensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamine and derivatives

Alternative Parents

Substituents

Glutamine or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-glutamine
Styrene
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Azoxy compound
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxamide group
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	-3.8	ChemAxon
pKa (Strongest Acidic)	-0.77	ChemAxon
pKa (Strongest Basic)	13.12	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	259.39 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	197.46 m³·mol⁻¹	ChemAxon
Polarizability	69.5 Å³	ChemAxon
Number of Rings	2	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

HMDB ID

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PubChem Compound

163187316

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References

General References

LOTUS database [Link]

Showing NP-Card for 4-(4-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)-n-{[4-(4-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)phenyl]imino}benzenimine oxide (NP0243187)

MOL for NP0243187 (4-(4-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)-n-{[4-(4-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)phenyl]imino}benzenimine oxide)

3D MOL for NP0243187 (4-(4-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)-n-{[4-(4-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)phenyl]imino}benzenimine oxide)

3D SDF for NP0243187 (4-(4-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)-n-{[4-(4-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)phenyl]imino}benzenimine oxide)

3D-SDF for NP0243187 (4-(4-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)-n-{[4-(4-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)phenyl]imino}benzenimine oxide)

PDB for NP0243187 (4-(4-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)-n-{[4-(4-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)phenyl]imino}benzenimine oxide)

3D PDB for NP0243187 (4-(4-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)-n-{[4-(4-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)phenyl]imino}benzenimine oxide)

SMILES for NP0243187 (4-(4-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)-n-{[4-(4-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)phenyl]imino}benzenimine oxide)

INCHI for NP0243187 (4-(4-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)-n-{[4-(4-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)phenyl]imino}benzenimine oxide)

Structure for NP0243187 (4-(4-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)-n-{[4-(4-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)phenyl]imino}benzenimine oxide)

3D Structure for NP0243187 (4-(4-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)-n-{[4-(4-{[1-carboxy-3-(c-hydroxycarbonimidoyl)propyl]carbamoyl}buta-1,3-dien-1-yl)phenyl]imino}benzenimine oxide)