NP-MRD: Showing NP-Card for Pheganomycin (NP0008762)

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Record Information

Version

2.0

Created at

2020-12-09 06:16:24 UTC

Updated at

2021-07-15 17:01:20 UTC

NP-MRD ID

NP0008762

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pheganomycin

Provided By

NPAtlas

Description

Pheganomycin is found in Streptomyces and Streptomyces cirratus. Based on a literature review very few articles have been published on (2S)-6-amino-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-carbamimidamido-2-[3,5-dihydroxy-4-(hydroxymethyl)phenyl]-1-hydroxyethylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxy-3,3-dimethylbutylidene]amino}hexanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120283D          

 85 85  0  0  0  0            999 V2000
    1.9993    3.5164    3.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537    2.3556    2.7104 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1449    1.4339    3.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    3.0481    2.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    1.6863    1.5663 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8549    1.2186    2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337    1.0544    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    1.3156   -0.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940    0.6261    1.4614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7601   -0.2020    2.6749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9672   -1.4364    2.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -2.4865    1.7160 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -1.5804    3.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998    0.0716    0.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311    0.6538   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430    1.8012   -0.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711   -0.0746   -1.5514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7277   -1.4759   -1.5193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361   -2.2935   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4703   -1.9569    0.7122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -3.6808   -0.7583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3065    0.3822   -1.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4670    1.5396   -2.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7048    2.0163   -3.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8568    3.1646   -3.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8209    1.3191   -2.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2018    1.7833   -3.0292 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1670    0.9367   -2.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6866    0.1815   -1.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8433   -0.5146   -1.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4345   -0.2794   -1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    0.4714    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029   -0.6778    1.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    0.4748    0.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578   -0.8257    0.1866 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8802   -0.8666   -1.2967 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3893   -1.9620   -2.0782 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7716   -2.4256   -2.1291 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8153   -1.4663   -2.5957 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8951   -0.2943   -1.7796 N   0  0  1  0  0  0  0  0  0  0  0  0
    6.1431   -0.7678    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4819    0.3002    1.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0825   -1.7776    0.9496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    3.0589    3.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    4.1956    2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    4.0171    4.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1806    1.6441    4.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    0.3532    3.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4831    1.5663    4.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322    2.4403    2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878    3.3509    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962    4.0178    2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    2.2837    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    1.0110    3.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798    1.6117    1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849    0.3382    3.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365   -0.5254    2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -2.8134    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165   -3.0026    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -0.9046    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160    0.3060   -2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8894   -0.9994    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799   -2.6159    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586   -3.9316   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1939   -4.4533   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6043    2.1034   -2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0779    3.7084   -4.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3400    2.8317   -2.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2471    1.7130   -4.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4364    0.2524   -3.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7448   -1.3447   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4329   -1.1911   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202    1.3278    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812   -1.6098    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -0.7255   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    0.1544   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738   -2.8995   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145   -1.8838   -3.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7436   -3.2811   -2.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1033   -3.0062   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8008   -2.0095   -2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -1.2413   -3.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5666   -0.5164   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3324    0.5190   -2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7712   -2.7136    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  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  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 31 22  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  6  0  0  0
  6 54  1  0  0  0  0
  9 55  1  1  0  0  0
 10 56  1  0  0  0  0
 10 57  1  0  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 14 60  1  0  0  0  0
 17 61  1  6  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 23 66  1  0  0  0  0
 25 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 74  1  1  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
 40 83  1  0  0  0  0
 40 84  1  0  0  0  0
 43 85  1  0  0  0  0
M  END

     RDKit          3D

 85 85  0  0  0  0  0  0  0  0999 V2000
    1.9993    3.5164    3.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537    2.3556    2.7104 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1449    1.4339    3.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    3.0481    2.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    1.6863    1.5663 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8549    1.2186    2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337    1.0544    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    1.3156   -0.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940    0.6261    1.4614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7601   -0.2020    2.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672   -1.4364    2.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -2.4865    1.7160 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -1.5804    3.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998    0.0716    0.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311    0.6538   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430    1.8012   -0.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711   -0.0746   -1.5514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7277   -1.4759   -1.5193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361   -2.2935   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4703   -1.9569    0.7122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -3.6808   -0.7583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3065    0.3822   -1.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4670    1.5396   -2.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7048    2.0163   -3.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8568    3.1646   -3.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8209    1.3191   -2.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2018    1.7833   -3.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1670    0.9367   -2.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6866    0.1815   -1.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8433   -0.5146   -1.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4345   -0.2794   -1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    0.4714    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029   -0.6778    1.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    0.4748    0.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578   -0.8257    0.1866 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8802   -0.8666   -1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893   -1.9620   -2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7716   -2.4256   -2.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8153   -1.4663   -2.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8951   -0.2943   -1.7796 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1431   -0.7678    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4819    0.3002    1.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0825   -1.7776    0.9496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    3.0589    3.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    4.1956    2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    4.0171    4.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1806    1.6441    4.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    0.3532    3.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4831    1.5663    4.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322    2.4403    2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878    3.3509    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962    4.0178    2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    2.2837    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    1.0110    3.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798    1.6117    1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849    0.3382    3.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365   -0.5254    2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -2.8134    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165   -3.0026    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -0.9046    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160    0.3060   -2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8894   -0.9994    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799   -2.6159    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586   -3.9316   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1939   -4.4533   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6043    2.1034   -2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0779    3.7084   -4.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3400    2.8317   -2.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2471    1.7130   -4.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4364    0.2524   -3.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7448   -1.3447   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4329   -1.1911   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202    1.3278    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812   -1.6098    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -0.7255   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    0.1544   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738   -2.8995   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145   -1.8838   -3.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7436   -3.2811   -2.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1033   -3.0062   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8008   -2.0095   -2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -1.2413   -3.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5666   -0.5164   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3324    0.5190   -2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7712   -2.7136    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  2  0
  5 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 35 41  1  0
 41 42  2  0
 41 43  1  0
 31 22  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  6
  6 54  1  0
  9 55  1  1
 10 56  1  0
 10 57  1  0
 12 58  1  0
 12 59  1  0
 14 60  1  0
 17 61  1  6
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 23 66  1  0
 25 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 30 71  1  0
 31 72  1  0
 34 73  1  0
 35 74  1  1
 36 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
 38 79  1  0
 38 80  1  0
 39 81  1  0
 39 82  1  0
 40 83  1  0
 40 84  1  0
 43 85  1  0
M  END


  Mrv1652307012120283D          

 85 85  0  0  0  0            999 V2000
    1.9993    3.5164    3.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537    2.3556    2.7104 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1449    1.4339    3.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    3.0481    2.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    1.6863    1.5663 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8549    1.2186    2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337    1.0544    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    1.3156   -0.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940    0.6261    1.4614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7601   -0.2020    2.6749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9672   -1.4364    2.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -2.4865    1.7160 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -1.5804    3.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998    0.0716    0.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311    0.6538   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430    1.8012   -0.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711   -0.0746   -1.5514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7277   -1.4759   -1.5193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361   -2.2935   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4703   -1.9569    0.7122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -3.6808   -0.7583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3065    0.3822   -1.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4670    1.5396   -2.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7048    2.0163   -3.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8568    3.1646   -3.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8209    1.3191   -2.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2018    1.7833   -3.0292 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.1670    0.9367   -2.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6866    0.1815   -1.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8433   -0.5146   -1.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4345   -0.2794   -1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    0.4714    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029   -0.6778    1.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    0.4748    0.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578   -0.8257    0.1866 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8802   -0.8666   -1.2967 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3893   -1.9620   -2.0782 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7716   -2.4256   -2.1291 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8153   -1.4663   -2.5957 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8951   -0.2943   -1.7796 N   0  0  1  0  0  0  0  0  0  0  0  0
    6.1431   -0.7678    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4819    0.3002    1.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0825   -1.7776    0.9496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    3.0589    3.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    4.1956    2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    4.0171    4.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1806    1.6441    4.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    0.3532    3.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4831    1.5663    4.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322    2.4403    2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878    3.3509    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962    4.0178    2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    2.2837    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    1.0110    3.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798    1.6117    1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849    0.3382    3.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365   -0.5254    2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -2.8134    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165   -3.0026    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -0.9046    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160    0.3060   -2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8894   -0.9994    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799   -2.6159    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586   -3.9316   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1939   -4.4533   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6043    2.1034   -2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0779    3.7084   -4.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3400    2.8317   -2.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2471    1.7130   -4.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4364    0.2524   -3.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7448   -1.3447   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4329   -1.1911   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202    1.3278    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812   -1.6098    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -0.7255   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    0.1544   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738   -2.8995   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145   -1.8838   -3.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7436   -3.2811   -2.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1033   -3.0062   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8008   -2.0095   -2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -1.2413   -3.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5666   -0.5164   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3324    0.5190   -2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7712   -2.7136    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  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  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  3  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 31 22  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  6  0  0  0
  6 54  1  0  0  0  0
  9 55  1  1  0  0  0
 10 56  1  0  0  0  0
 10 57  1  0  0  0  0
 12 58  1  0  0  0  0
 12 59  1  0  0  0  0
 14 60  1  0  0  0  0
 17 61  1  6  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 23 66  1  0  0  0  0
 25 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 74  1  1  0  0  0
 36 75  1  0  0  0  0
 36 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
 40 83  1  0  0  0  0
 40 84  1  0  0  0  0
 43 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008762

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N=C(N([H])[H])N([H])[H])C1=C([H])C(O[H])=C(C(O[H])=C1[H])C([H])([H])O[H])C([H])([H])C(=O)N([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H42N8O9/c1-26(2,3)20(23(41)31-14(24(42)43)6-4-5-7-27)34-21(39)15(10-18(28)38)32-22(40)19(33-25(29)30)12-8-16(36)13(11-35)17(37)9-12/h8-9,14-15,19-20,35-37H,4-7,10-11,27H2,1-3H3,(H2,28,38)(H,31,41)(H,32,40)(H,34,39)(H,42,43)(H4,29,30,33)/t14-,15-,19-,20+/m0/s1

> <INCHI_KEY>
CSPZNWQQHHLHIY-HZVDNRATSA-N

> <FORMULA>
C26H42N8O9

> <MOLECULAR_WEIGHT>
610.669

> <EXACT_MASS>
610.307474964

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
62.317443357950516

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S)-2-[(diaminomethylidene)amino]-2-[3,5-dihydroxy-4-(hydroxymethyl)phenyl]acetamido]propanamido]-3,3-dimethylbutanamido]hexanoic acid

> <ALOGPS_LOGP>
-2.15

> <JCHEM_LOGP>
-5.678740004726744

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.093404415523262

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7191608138032612

> <JCHEM_PKA_STRONGEST_BASIC>
10.270465496909651

> <JCHEM_POLAR_SURFACE_AREA>
318.79999999999995

> <JCHEM_REFRACTIVITY>
152.0165

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-6-amino-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S)-2-[(diaminomethylidene)amino]-2-[3,5-dihydroxy-4-(hydroxymethyl)phenyl]acetamido]propanamido]-3,3-dimethylbutanamido]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 85  0  0  0  0  0  0  0  0999 V2000
    1.9993    3.5164    3.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537    2.3556    2.7104 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1449    1.4339    3.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    3.0481    2.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    1.6863    1.5663 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8549    1.2186    2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337    1.0544    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    1.3156   -0.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940    0.6261    1.4614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7601   -0.2020    2.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672   -1.4364    2.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -2.4865    1.7160 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -1.5804    3.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998    0.0716    0.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311    0.6538   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430    1.8012   -0.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711   -0.0746   -1.5514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7277   -1.4759   -1.5193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361   -2.2935   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4703   -1.9569    0.7122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -3.6808   -0.7583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3065    0.3822   -1.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4670    1.5396   -2.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7048    2.0163   -3.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8568    3.1646   -3.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8209    1.3191   -2.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2018    1.7833   -3.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1670    0.9367   -2.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6866    0.1815   -1.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8433   -0.5146   -1.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4345   -0.2794   -1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    0.4714    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029   -0.6778    1.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    0.4748    0.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578   -0.8257    0.1866 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8802   -0.8666   -1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893   -1.9620   -2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7716   -2.4256   -2.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8153   -1.4663   -2.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8951   -0.2943   -1.7796 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1431   -0.7678    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4819    0.3002    1.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0825   -1.7776    0.9496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    3.0589    3.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    4.1956    2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    4.0171    4.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1806    1.6441    4.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    0.3532    3.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4831    1.5663    4.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322    2.4403    2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878    3.3509    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962    4.0178    2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    2.2837    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    1.0110    3.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798    1.6117    1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849    0.3382    3.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365   -0.5254    2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -2.8134    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165   -3.0026    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -0.9046    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160    0.3060   -2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8894   -0.9994    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799   -2.6159    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586   -3.9316   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1939   -4.4533   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6043    2.1034   -2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0779    3.7084   -4.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3400    2.8317   -2.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2471    1.7130   -4.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4364    0.2524   -3.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7448   -1.3447   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4329   -1.1911   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202    1.3278    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812   -1.6098    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -0.7255   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    0.1544   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738   -2.8995   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145   -1.8838   -3.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7436   -3.2811   -2.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1033   -3.0062   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8008   -2.0095   -2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -1.2413   -3.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5666   -0.5164   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3324    0.5190   -2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7712   -2.7136    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  2  0
  5 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 35 41  1  0
 41 42  2  0
 41 43  1  0
 31 22  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  6
  6 54  1  0
  9 55  1  1
 10 56  1  0
 10 57  1  0
 12 58  1  0
 12 59  1  0
 14 60  1  0
 17 61  1  6
 20 62  1  0
 20 63  1  0
 21 64  1  0
 21 65  1  0
 23 66  1  0
 25 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 30 71  1  0
 31 72  1  0
 34 73  1  0
 35 74  1  1
 36 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
 38 79  1  0
 38 80  1  0
 39 81  1  0
 39 82  1  0
 40 83  1  0
 40 84  1  0
 43 85  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       1.999   3.516   3.247  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.854   2.356   2.710  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.145   1.434   3.843  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.144   3.048   2.238  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.161   1.686   1.566  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.855   1.219   2.026  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.234   1.054   1.148  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.008   1.316  -0.079  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.594   0.626   1.461  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.760  -0.202   2.675  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.967  -1.436   2.610  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.219  -2.486   1.716  0.00  0.00           N+0
HETATM   13  O   UNK     0       0.023  -1.580   3.411  0.00  0.00           O+0
HETATM   14  N   UNK     0      -2.300   0.072   0.346  0.00  0.00           N+0
HETATM   15  C   UNK     0      -3.331   0.654  -0.404  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.743   1.801  -0.137  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.971  -0.075  -1.551  0.00  0.00           C+0
HETATM   18  N   UNK     0      -3.728  -1.476  -1.519  0.00  0.00           N+0
HETATM   19  C   UNK     0      -3.936  -2.293  -0.562  0.00  0.00           C+0
HETATM   20  N   UNK     0      -4.470  -1.957   0.712  0.00  0.00           N+0
HETATM   21  N   UNK     0      -3.614  -3.681  -0.758  0.00  0.00           N+0
HETATM   22  C   UNK     0      -5.306   0.382  -1.901  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.467   1.540  -2.672  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.705   2.016  -3.051  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.857   3.165  -3.816  0.00  0.00           O+0
HETATM   26  C   UNK     0      -7.821   1.319  -2.649  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.202   1.783  -3.029  0.00  0.00           C+0
HETATM   28  O   UNK     0     -10.167   0.937  -2.520  0.00  0.00           O+0
HETATM   29  C   UNK     0      -7.687   0.182  -1.891  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.843  -0.515  -1.490  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.434  -0.279  -1.522  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.938   0.471   1.160  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.403  -0.678   1.364  0.00  0.00           O+0
HETATM   34  N   UNK     0       4.197   0.475   0.568  0.00  0.00           N+0
HETATM   35  C   UNK     0       4.858  -0.826   0.187  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.880  -0.867  -1.297  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.389  -1.962  -2.078  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.772  -2.426  -2.129  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.815  -1.466  -2.596  0.00  0.00           C+0
HETATM   40  N   UNK     0       7.895  -0.294  -1.780  0.00  0.00           N+0
HETATM   41  C   UNK     0       6.143  -0.768   0.892  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.482   0.300   1.540  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.082  -1.778   0.950  0.00  0.00           O+0
HETATM   44  H   UNK     0       1.042   3.059   3.608  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.730   4.196   2.400  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.474   4.017   4.087  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.181   1.644   4.245  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.100   0.353   3.549  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.483   1.566   4.729  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.032   2.440   2.445  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.988   3.351   1.197  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.296   4.018   2.802  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.087   2.284   0.632  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.746   1.011   3.029  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.180   1.612   1.672  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.485   0.338   3.620  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.837  -0.525   2.788  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.555  -2.813   0.974  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.116  -3.003   1.757  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.981  -0.905   0.068  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.316   0.306  -2.450  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.889  -0.999   0.902  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.480  -2.616   1.517  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.759  -3.932  -1.288  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.194  -4.453  -0.396  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.604   2.103  -2.996  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.078   3.708  -4.129  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.340   2.832  -2.731  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.247   1.713  -4.148  0.00  0.00           H+0
HETATM   70  H   UNK     0     -10.436   0.252  -3.199  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.745  -1.345  -0.935  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.433  -1.191  -0.930  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.720   1.328   0.365  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.181  -1.610   0.591  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.776  -0.726  -1.604  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.289   0.154  -1.609  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.774  -2.900  -1.769  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.014  -1.884  -3.174  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.744  -3.281  -2.941  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.103  -3.006  -1.262  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.801  -2.010  -2.489  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.757  -1.241  -3.683  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.567  -0.516  -0.975  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.332   0.519  -2.271  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.771  -2.714   1.064  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3    4    5                                             
CONECT    3    2   47   48   49                                             
CONECT    4    2   50   51   52                                             
CONECT    5    2    6   32   53                                             
CONECT    6    5    7   54                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14   55                                             
CONECT   10    9   11   56   57                                             
CONECT   11   10   12   13                                                  
CONECT   12   11   58   59                                                  
CONECT   13   11                                                            
CONECT   14    9   15   60                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22   61                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   62   63                                                  
CONECT   21   19   64   65                                                  
CONECT   22   17   23   31                                                  
CONECT   23   22   24   66                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   67                                                       
CONECT   26   24   27   29                                                  
CONECT   27   26   28   68   69                                             
CONECT   28   27   70                                                       
CONECT   29   26   30   31                                                  
CONECT   30   29   71                                                       
CONECT   31   29   22   72                                                  
CONECT   32    5   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   73                                                  
CONECT   35   34   36   41   74                                             
CONECT   36   35   37   75   76                                             
CONECT   37   36   38   77   78                                             
CONECT   38   37   39   79   80                                             
CONECT   39   38   40   81   82                                             
CONECT   40   39   83   84                                                  
CONECT   41   35   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   85                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    9                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   14                                                            
CONECT   61   17                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   23                                                            
CONECT   67   25                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   36                                                            
CONECT   76   36                                                            
CONECT   77   37                                                            
CONECT   78   37                                                            
CONECT   79   38                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   39                                                            
CONECT   83   40                                                            
CONECT   84   40                                                            
CONECT   85   43                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  170    0
END

RDKit          3D

85 85  0  0  0  0  0  0  0  0999 V2000
    1.9993    3.5164    3.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537    2.3556    2.7104 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1449    1.4339    3.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    3.0481    2.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    1.6863    1.5663 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8549    1.2186    2.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337    1.0544    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    1.3156   -0.0788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5940    0.6261    1.4614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7601   -0.2020    2.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672   -1.4364    2.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2194   -2.4865    1.7160 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -1.5804    3.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998    0.0716    0.3463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311    0.6538   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430    1.8012   -0.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711   -0.0746   -1.5514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7277   -1.4759   -1.5193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361   -2.2935   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4703   -1.9569    0.7122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -3.6808   -0.7583 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3065    0.3822   -1.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4670    1.5396   -2.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7048    2.0163   -3.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8568    3.1646   -3.8161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8209    1.3191   -2.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2018    1.7833   -3.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1670    0.9367   -2.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6866    0.1815   -1.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8433   -0.5146   -1.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4345   -0.2794   -1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    0.4714    1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029   -0.6778    1.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    0.4748    0.5682 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578   -0.8257    0.1866 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8802   -0.8666   -1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893   -1.9620   -2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7716   -2.4256   -2.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8153   -1.4663   -2.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8951   -0.2943   -1.7796 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1431   -0.7678    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4819    0.3002    1.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0825   -1.7776    0.9496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    3.0589    3.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    4.1956    2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1806    1.6441    4.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1001    0.3532    3.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4831    1.5663    4.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322    2.4403    2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878    3.3509    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962    4.0178    2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    2.2837    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    1.0110    3.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798    1.6117    1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849    0.3382    3.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365   -0.5254    2.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -2.8134    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165   -3.0026    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812   -0.9046    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3160    0.3060   -2.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8894   -0.9994    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799   -2.6159    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586   -3.9316   -1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1939   -4.4533   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6043    2.1034   -2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0779    3.7084   -4.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3400    2.8317   -2.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2471    1.7130   -4.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4364    0.2524   -3.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7448   -1.3447   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4329   -1.1911   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202    1.3278    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1812   -1.6098    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -0.7255   -1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2892    0.1544   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738   -2.8995   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145   -1.8838   -3.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7436   -3.2811   -2.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1033   -3.0062   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8008   -2.0095   -2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   -1.2413   -3.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5666   -0.5164   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3324    0.5190   -2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7712   -2.7136    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
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 17 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  2  0
  5 32  1  0
 32 33  2  0
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 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
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 41 43  1  0
 31 22  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  6
  6 54  1  0
  9 55  1  1
 10 56  1  0
 10 57  1  0
 12 58  1  0
 12 59  1  0
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 34 73  1  0
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 36 75  1  0
 36 76  1  0
 37 77  1  0
 37 78  1  0
 38 79  1  0
 38 80  1  0
 39 81  1  0
 39 82  1  0
 40 83  1  0
 40 84  1  0
 43 85  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-6-Amino-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-carbamimidamido-2-[3,5-dihydroxy-4-(hydroxymethyl)phenyl]-1-hydroxyethylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxy-3,3-dimethylbutylidene]amino}hexanoate	Generator

Chemical Formula

C₂₆H₄₂N₈O₉

Average Mass

610.6690 Da

Monoisotopic Mass

610.30747 Da

IUPAC Name

(2S)-6-amino-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S)-2-[(diaminomethylidene)amino]-2-[3,5-dihydroxy-4-(hydroxymethyl)phenyl]acetamido]propanamido]-3,3-dimethylbutanamido]hexanoic acid

Traditional Name

(2S)-6-amino-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S)-2-[(diaminomethylidene)amino]-2-[3,5-dihydroxy-4-(hydroxymethyl)phenyl]acetamido]propanamido]-3,3-dimethylbutanamido]hexanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N=C(N)N)C1=CC(O)=C(CO)C(O)=C1)C(=O)N[C@@H](CCCCN)C(O)=O

InChI Identifier

InChI=1S/C26H42N8O9/c1-26(2,3)20(23(41)31-14(24(42)43)6-4-5-7-27)34-21(39)15(10-18(28)38)32-22(40)19(33-25(29)30)12-8-16(36)13(11-35)17(37)9-12/h8-9,14-15,19-20,35-37H,4-7,10-11,27H2,1-3H3,(H2,28,38)(H,31,41)(H,32,40)(H,34,39)(H,42,43)(H4,29,30,33)/t14-,15-,19-,20+/m0/s1

InChI Key

CSPZNWQQHHLHIY-HZVDNRATSA-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
Streptomyces	NPAtlas	1977
Streptomyces cirratus	LOTUS Database	35616633

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	-2.2	ALOGPS
logP	-5.7	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.72	ChemAxon
pKa (Strongest Basic)	10.27	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	318.8 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	152.02 m³·mol⁻¹	ChemAxon
Polarizability	62.32 Å³	ChemAxon
Number of Rings	1	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

NPA024877

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101876632

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pheganomycin (NP0008762)

MOL for NP0008762 (Pheganomycin)

3D MOL for NP0008762 (Pheganomycin)

3D SDF for NP0008762 (Pheganomycin)

3D-SDF for NP0008762 (Pheganomycin)

PDB for NP0008762 (Pheganomycin)

3D PDB for NP0008762 (Pheganomycin)

SMILES for NP0008762 (Pheganomycin)

INCHI for NP0008762 (Pheganomycin)

Structure for NP0008762 (Pheganomycin)

3D Structure for NP0008762 (Pheganomycin)