NP-MRD: Showing NP-Card for (2s)-1-[(2s)-2-[(2s)-2-{[(2s)-2-{[(3r)-3-amino-10-chloro-1-hydroxydecylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-n,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (NP0241558)

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Record Information

Version

2.0

Created at

2022-09-07 01:40:34 UTC

Updated at

2022-09-07 01:40:34 UTC

NP-MRD ID

NP0241558

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-1-[(2s)-2-[(2s)-2-{[(2s)-2-{[(3r)-3-amino-10-chloro-1-hydroxydecylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-n,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

Description

Microginin 99-A belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on Microginin 99-A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072203402D          

 54 56  0  0  1  0            999 V2000
    0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    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
   -1.4289   -4.1250    0.0000 O   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
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079  -11.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3897  -12.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377  -13.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502  -13.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572  -13.6080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6703  -14.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549  -13.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987  -14.9670    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  9 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 34  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 47 51  1  0  0  0  0
 51 52  1  1  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END

     RDKit          3D

112114  0  0  0  0  0  0  0  0999 V2000
   -0.5938   -3.7967   -1.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015   -3.5976   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155   -4.9807    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542   -2.7696   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613   -1.4272   -0.7528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8120   -0.6239   -0.4634 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364    0.0220   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1601    1.4378   -0.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3952   -0.5707    0.4145 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0068   -0.9555    1.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -1.5661    2.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923   -2.9356    2.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   -3.4913    3.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844   -2.6961    4.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180   -3.2885    4.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.3239    4.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -0.7469    3.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    0.4186    0.4170 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696    0.0564    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791   -1.2906    0.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7629    1.0612    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859    1.0959   -0.8992 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7297    1.4043   -2.0334 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3895   -0.1359   -1.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3640   -0.4282   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3414    0.7112    0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1611    1.0158   -1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0814    2.1757   -0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8577    1.4825   -2.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9243    0.9174   -1.0228 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -0.6298   -0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9249   -2.2721   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4491   -0.4515   -1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6034    0.3703   -1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7563    0.2529   -1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8918    0.9795   -1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8428    1.8415   -2.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9842    2.5833   -2.7741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7252    2.0059   -3.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6012    1.2565   -2.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9688    0.3971    0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8629   -0.4960    1.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5559    1.6076    1.1795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1064    1.8554    2.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8923    3.1364    2.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9985    3.4233    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6931    2.8308    0.4327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5781    3.7838    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7894   -1.7599   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6420   -0.0127    2.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6046   -3.5051    1.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763   -4.5425    3.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1207   -3.3905    4.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6187   -0.6937    4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039    0.3344    3.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483   -1.9220   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3147    2.0705    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3713    0.9022    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814    1.9627   -0.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2619    0.5920   -2.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0007   -2.2059    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4096   -2.6802    0.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9922   -2.9775   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9411    1.0017   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8540   -1.4184   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8733   -0.7692   -2.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8155   -0.4307   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8043    0.8824   -0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1648    3.4913   -2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6884    2.6807   -4.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7132    1.3495   -3.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3267    1.9177    3.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39100  1  0
 40101  1  0
 42102  1  0
 43103  1  0
 44104  1  0
 48105  1  0
 48106  1  0
 49107  1  0
 49108  1  0
 50109  1  0
 50110  1  0
 51111  1  6
 54112  1  0
M  END


  Mrv1652309072203402D          

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    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3897  -12.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377  -13.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502  -13.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572  -13.6080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6703  -14.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4549  -13.9051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987  -14.9670    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  9 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 34  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 47 51  1  0  0  0  0
 51 52  1  1  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241558

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@H](N=C(O)[C@H](CC1=CC=C(O)C=C1)N=C(O)C[C@H](N)CCCCCCCCl)C(=O)N(C)[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H58ClN5O8/c1-26(2)22-33(38(51)45(3)35(24-28-14-18-31(48)19-15-28)39(52)46-21-9-11-34(46)40(53)54)44-37(50)32(23-27-12-16-30(47)17-13-27)43-36(49)25-29(42)10-7-5-4-6-8-20-41/h12-19,26,29,32-35,47-48H,4-11,20-25,42H2,1-3H3,(H,43,49)(H,44,50)(H,53,54)/t29-,32+,33+,34+,35+/m1/s1

> <INCHI_KEY>
DRNVSYAWHUZNCC-QDALIAGFSA-N

> <FORMULA>
C40H58ClN5O8

> <MOLECULAR_WEIGHT>
772.38

> <EXACT_MASS>
771.3973915

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
83.64589822312287

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-2-{[(3R)-3-amino-10-chloro-1-hydroxydecylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-N,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_LOGP>
3.4866567830917

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.9617448242284103

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.263880682973636

> <JCHEM_PKA_STRONGEST_BASIC>
10.618913740921284

> <JCHEM_POLAR_SURFACE_AREA>
209.57999999999998

> <JCHEM_REFRACTIVITY>
207.32250000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-2-{[(3R)-3-amino-10-chloro-1-hydroxydecylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-N,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid

> <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  C   UNK     0       0.000 -21.560   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.667 -16.940   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000 -16.940   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.000 -13.860   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       4.001 -16.170   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   31 Cl   UNK     0      14.670 -14.630   0.000  0.00  0.00          Cl+0
HETATM   32  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      -4.001 -20.790   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -3.375 -22.197   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -12.003 -23.870   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.668 -23.870   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0      -4.001 -23.870   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      -2.594 -23.244   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.564 -24.388   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.334 -25.722   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.840 -25.402   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.985 -26.432   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -6.449 -25.956   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -4.664 -27.938   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   32                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11                                                       
CONECT   18    9   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32    5   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   38                                                       
CONECT   45   36   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   51                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   47   52                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₈ClN₅O₈

Average Mass

772.3800 Da

Monoisotopic Mass

771.39739 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](N=C(O)[C@H](CC1=CC=C(O)C=C1)N=C(O)C[C@H](N)CCCCCCCCl)C(=O)N(C)[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(O)=O

InChI Identifier

InChI=1S/C40H58ClN5O8/c1-26(2)22-33(38(51)45(3)35(24-28-14-18-31(48)19-15-28)39(52)46-21-9-11-34(46)40(53)54)44-37(50)32(23-27-12-16-30(47)17-13-27)43-36(49)25-29(42)10-7-5-4-6-8-20-41/h12-19,26,29,32-35,47-48H,4-11,20-25,42H2,1-3H3,(H,43,49)(H,44,50)(H,53,54)/t29-,32+,33+,34+,35+/m1/s1

InChI Key

DRNVSYAWHUZNCC-QDALIAGFSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Tyrosine or derivatives
Phenylalanine or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
Proline or derivatives
Alpha-amino acid amide
Beta amino acid or derivatives
Amphetamine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty amide
Monocyclic benzene moiety
N-acyl-amine
Benzenoid
Fatty acyl
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Primary amine
Carbonyl group
Alkyl halide
Alkyl chloride
Hydrocarbon derivative
Organic oxide
Amine
Organonitrogen compound
Primary aliphatic amine
Organopnictogen compound
Organochloride
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8756421

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10581042

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-1-[(2s)-2-[(2s)-2-{[(2s)-2-{[(3r)-3-amino-10-chloro-1-hydroxydecylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-n,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid (NP0241558)

MOL for NP0241558 ((2s)-1-[(2s)-2-[(2s)-2-{[(2s)-2-{[(3r)-3-amino-10-chloro-1-hydroxydecylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-n,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid)

3D MOL for NP0241558 ((2s)-1-[(2s)-2-[(2s)-2-{[(2s)-2-{[(3r)-3-amino-10-chloro-1-hydroxydecylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-n,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid)

3D SDF for NP0241558 ((2s)-1-[(2s)-2-[(2s)-2-{[(2s)-2-{[(3r)-3-amino-10-chloro-1-hydroxydecylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-n,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid)

3D-SDF for NP0241558 ((2s)-1-[(2s)-2-[(2s)-2-{[(2s)-2-{[(3r)-3-amino-10-chloro-1-hydroxydecylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-n,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid)

PDB for NP0241558 ((2s)-1-[(2s)-2-[(2s)-2-{[(2s)-2-{[(3r)-3-amino-10-chloro-1-hydroxydecylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-n,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid)

3D PDB for NP0241558 ((2s)-1-[(2s)-2-[(2s)-2-{[(2s)-2-{[(3r)-3-amino-10-chloro-1-hydroxydecylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-n,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid)

SMILES for NP0241558 ((2s)-1-[(2s)-2-[(2s)-2-{[(2s)-2-{[(3r)-3-amino-10-chloro-1-hydroxydecylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-n,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid)

INCHI for NP0241558 ((2s)-1-[(2s)-2-[(2s)-2-{[(2s)-2-{[(3r)-3-amino-10-chloro-1-hydroxydecylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-n,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid)

Structure for NP0241558 ((2s)-1-[(2s)-2-[(2s)-2-{[(2s)-2-{[(3r)-3-amino-10-chloro-1-hydroxydecylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-n,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid)

3D Structure for NP0241558 ((2s)-1-[(2s)-2-[(2s)-2-{[(2s)-2-{[(3r)-3-amino-10-chloro-1-hydroxydecylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-n,4-dimethylpentanamido]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid)