Np mrd loader

Showing NP-Card for Rhabdopeptide 5 (NP0012109)

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Record Information
Version2.0
Created at2021-01-05 21:35:34 UTC
Updated at2021-07-15 17:10:51 UTC
NP-MRD IDNP0012109
Secondary Accession NumbersNone
Natural Product Identification
Common NameRhabdopeptide 5
Provided ByNPAtlasNPAtlas Logo
Description Rhabdopeptide 5 is found in Xenorhabdus nematophila. Based on a literature review very few articles have been published on Rhabdopeptide 5.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0012109 (Rhabdopeptide 5)


  Mrv1652307012121583D          

134134  0  0  0  0            999 V2000
   -8.9347    2.3491    2.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9274    1.4200    1.9222 N   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4634    1.2143    0.6084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7340    2.2960   -0.0804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3717    3.5901   -0.4205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5927    3.4574   -1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4910    4.6332    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6792   -0.0695    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8822   -0.3446    1.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9022   -0.9181   -0.5947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7890   -0.4101   -1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4660   -2.2666   -0.7632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0136   -2.4265   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103   -3.5463   -0.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171   -1.5766   -1.2669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -1.9538   -1.2502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0469   -1.9636    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337   -2.3447    1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511   -1.6106    0.5718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279   -1.6962    2.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492   -1.0665   -0.2028 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6746    0.2852    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    1.1263   -0.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9949    0.8076 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    2.4649    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098    0.4979    1.3205 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1180    1.3275    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    1.6678    2.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7713    1.8292    0.0760 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167    1.6073   -1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    2.6653    0.3075 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2016    1.9484   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2537    2.5525   -0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9592    0.5809   -0.6774 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990   -0.6735   -1.0641 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7188   -1.7066   -0.3721 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1341   -1.3625   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7193   -0.5181    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0294   -0.1796    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7622   -0.6343   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1636   -1.4578   -1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8588   -1.8060   -1.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840    3.9695   -0.3780 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6684    4.7307    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    4.8359    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9177   -0.2970    3.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014    1.4016    3.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -2.0870   -0.5090 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5105   -1.5461   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -3.0698    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9269   -2.7693   -3.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678   -4.0726   -2.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1593   -3.2533    0.1070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6871   -4.6581   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1435   -2.9765    1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5800    3.2011    2.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7245    1.7870    2.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4769    2.6618    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0158    0.5128    2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8088   -0.4249   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8000   -1.1360   -2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0924   -0.5312    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    2.1804   -2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610    1.9662   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    0.5719   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1671    2.8055    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2731    0.5882   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678   -1.1493   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7971   -0.3685   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6663   -0.5982    2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111    1.5501    3.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    2.3796    3.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    1.1773    4.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -2.7963   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -1.7768   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5083   -1.9531   -2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0012109 (Rhabdopeptide 5)

     RDKit          3D

134134  0  0  0  0  0  0  0  0999 V2000
   -8.9347    2.3491    2.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9274    1.4200    1.9222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4634    1.2143    0.6084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7340    2.2960   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3717    3.5901   -0.4205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5927    3.4574   -1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4910    4.6332    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6792   -0.0695    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8822   -0.3446    1.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7890   -0.4101   -1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4660   -2.2666   -0.7632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0136   -2.4265   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103   -3.5463   -0.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171   -1.5766   -1.2669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -1.9538   -1.2502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0469   -1.9636    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337   -2.3447    1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511   -1.6106    0.5718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279   -1.6962    2.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492   -1.0665   -0.2028 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6746    0.2852    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    1.1263   -0.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9949    0.8076 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    2.4649    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098    0.4979    1.3205 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1180    1.3275    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3167    1.6073   -1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    2.6653    0.3075 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2016    1.9484   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2537    2.5525   -0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1593   -3.2533    0.1070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6871   -4.6581   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1435   -2.9765    1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5800    3.2011    2.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0012109 (Rhabdopeptide 5)


  Mrv1652307012121583D          

134134  0  0  0  0            999 V2000
   -8.9347    2.3491    2.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9274    1.4200    1.9222 N   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4634    1.2143    0.6084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7340    2.2960   -0.0804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3717    3.5901   -0.4205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5927    3.4574   -1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4910    4.6332    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6792   -0.0695    0.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8822   -0.3446    1.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9022   -0.9181   -0.5947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7890   -0.4101   -1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4660   -2.2666   -0.7632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0136   -2.4265   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103   -3.5463   -0.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0171   -1.5766   -1.2669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -1.9538   -1.2502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0469   -1.9636    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337   -2.3447    1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511   -1.6106    0.5718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5279   -1.6962    2.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492   -1.0665   -0.2028 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6746    0.2852    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    1.1263   -0.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9949    0.8076 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    2.4649    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098    0.4979    1.3205 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1180    1.3275    1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    1.6678    2.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7713    1.8292    0.0760 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3167    1.6073   -1.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    2.6653    0.3075 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2016    1.9484   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2537    2.5525   -0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9592    0.5809   -0.6774 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990   -0.6735   -1.0641 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7188   -1.7066   -0.3721 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1341   -1.3625   -0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7193   -0.5181    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0294   -0.1796    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7622   -0.6343   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1636   -1.4578   -1.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8588   -1.8060   -1.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8840    3.9695   -0.3780 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6684    4.7307    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6613    0.2471    2.8525 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9177   -0.2970    3.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014    1.4016    3.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -2.0870   -0.5090 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5105   -1.5461   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -3.0698    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9269   -2.7693   -3.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3678   -4.0726   -2.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1593   -3.2533    0.1070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6871   -4.6581   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1435   -2.9765    1.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5800    3.2011    2.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7245    1.7870    2.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4769    2.6618    1.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0158    0.5128    2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4194    1.0574   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8902    2.6333    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0514    1.9659   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5846    4.0750   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2494    3.3626   -2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1817    4.4077   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2104    2.6186   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0459    5.6384    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9685    4.3462    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5801    4.8084    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8088   -0.4249   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8000   -1.1360   -2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4512    0.5770   -1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8562   -2.5709   -1.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666   -0.6549   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2080   -2.3753    2.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2162   -0.9122   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    2.7066    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    2.9607    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899    2.7526   -0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924   -0.5312    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    2.1804   -2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610    1.9662   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    0.5719   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1671    2.8055    1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2731    0.5882   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7678   -1.1493   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9826   -0.8532   -2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206   -2.6692   -0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5189   -1.7653    0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1144   -0.1902    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5315    0.4765    0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7971   -0.3685   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6992   -1.8488   -2.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3697   -2.4594   -2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993    3.9139   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    4.3133   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3030    0.4301    4.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554   -1.2004    4.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6663   -0.5982    2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111    1.5501    3.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    2.3796    3.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943    1.1773    4.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -2.7963   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0012109

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H77N7O6/c1-26(2)25-33(45-13)41(54)48(14)36(29(7)8)40(53)47-34(27(3)4)42(55)50(16)37(30(9)10)44(57)51(17)38(31(11)12)43(56)49(15)35(28(5)6)39(52)46-24-23-32-21-19-18-20-22-32/h18-22,26-31,33-38,45H,23-25H2,1-17H3,(H,46,52)(H,47,53)/t33-,34+,35+,36+,37+,38+/m0/s1

> <INCHI_KEY>
VLFWVZNKJFXIER-RLLYISHSSA-N

> <FORMULA>
C44H77N7O6

> <MOLECULAR_WEIGHT>
800.143

> <EXACT_MASS>
799.593533227

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
93.05574251292742

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N,4-dimethyl-N-[(1R)-2-methyl-1-{[(1R)-2-methyl-1-[methyl(2-methyl-1-{methyl[(1R)-2-methyl-1-{methyl[(1R)-2-methyl-1-[(2-phenylethyl)carbamoyl]propyl]carbamoyl}propyl]carbamoyl}propyl)carbamoyl]propyl]carbamoyl}propyl]-2-(methylamino)pentanamide

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
5.187432392333335

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.460620129382516

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.71773002880079

> <JCHEM_PKA_STRONGEST_BASIC>
8.82479953911188

> <JCHEM_POLAR_SURFACE_AREA>
151.47

> <JCHEM_REFRACTIVITY>
226.08380000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N,4-dimethyl-N-[(1R)-2-methyl-1-{[(1R)-2-methyl-1-[methyl(2-methyl-1-{methyl[(1R)-2-methyl-1-{methyl[(1R)-2-methyl-1-[(2-phenylethyl)carbamoyl]propyl]carbamoyl}propyl]carbamoyl}propyl)carbamoyl]propyl]carbamoyl}propyl]-2-(methylamino)pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0012109 (Rhabdopeptide 5)

     RDKit          3D

134134  0  0  0  0  0  0  0  0999 V2000
   -8.9347    2.3491    2.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9274    1.4200    1.9222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4634    1.2143    0.6084 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0012109 (Rhabdopeptide 5)

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      -8.935   2.349   2.196  0.00  0.00           C+0
HETATM    2  N   UNK     0      -7.927   1.420   1.922  0.00  0.00           N+0
HETATM    3  C   UNK     0      -7.463   1.214   0.608  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.734   2.296  -0.080  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.372   3.590  -0.421  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.593   3.457  -1.310  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.491   4.633   0.643  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.679  -0.070   0.506  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.882  -0.345   1.393  0.00  0.00           O+0
HETATM   10  N   UNK     0      -6.902  -0.918  -0.595  0.00  0.00           N+0
HETATM   11  C   UNK     0      -7.789  -0.410  -1.673  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.466  -2.267  -0.763  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.014  -2.426  -0.784  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.610  -3.546  -0.283  0.00  0.00           O+0
HETATM   15  N   UNK     0      -4.017  -1.577  -1.267  0.00  0.00           N+0
HETATM   16  C   UNK     0      -2.574  -1.954  -1.250  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.047  -1.964   0.076  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.834  -2.345   1.054  0.00  0.00           O+0
HETATM   19  N   UNK     0      -0.751  -1.611   0.572  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.528  -1.696   2.003  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.349  -1.067  -0.203  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.675   0.285   0.174  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.319   1.126  -0.190  0.00  0.00           O+0
HETATM   24  N   UNK     0       1.690   0.995   0.808  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.435   2.465   0.888  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.910   0.498   1.321  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.118   1.327   1.190  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.706   1.668   2.310  0.00  0.00           O+0
HETATM   29  N   UNK     0       4.771   1.829   0.076  0.00  0.00           N+0
HETATM   30  C   UNK     0       4.317   1.607  -1.273  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.966   2.665   0.308  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.202   1.948  -0.275  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.254   2.553  -0.355  0.00  0.00           O+0
HETATM   34  N   UNK     0       6.959   0.581  -0.677  0.00  0.00           N+0
HETATM   35  C   UNK     0       6.799  -0.674  -1.064  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.719  -1.707  -0.372  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.134  -1.363  -0.559  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.719  -0.518   0.431  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.029  -0.180   0.253  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.762  -0.634  -0.832  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.164  -1.458  -1.775  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.859  -1.806  -1.620  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.884   3.970  -0.378  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.668   4.731   0.121  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.065   4.836   0.018  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.661   0.247   2.853  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.918  -0.297   3.503  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.101   1.402   3.573  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.365  -2.087  -0.509  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.510  -1.546  -1.364  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.767  -3.070   0.514  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.527  -3.151  -2.136  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.927  -2.769  -3.583  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.368  -4.073  -2.084  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.159  -3.253   0.107  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.687  -4.658  -0.177  0.00  0.00           C+0
HETATM   57  C   UNK     0      -7.144  -2.977   1.576  0.00  0.00           C+0
HETATM   58  H   UNK     0      -8.580   3.201   2.840  0.00  0.00           H+0
HETATM   59  H   UNK     0      -9.725   1.787   2.818  0.00  0.00           H+0
HETATM   60  H   UNK     0      -9.477   2.662   1.301  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.016   0.513   2.434  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.419   1.057  -0.033  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.890   2.633   0.691  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.051   1.966  -0.916  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.585   4.075  -1.150  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.249   3.363  -2.367  0.00  0.00           H+0
HETATM   67  H   UNK     0      -9.182   4.408  -1.234  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.210   2.619  -1.005  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.046   5.638   0.325  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.968   4.346   1.551  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.580   4.808   0.856  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.809  -0.425  -1.280  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.800  -1.136  -2.534  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.451   0.577  -1.993  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.856  -2.571  -1.832  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.267  -0.655  -1.641  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.091  -1.064  -1.795  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.508  -1.951   2.519  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.335  -0.659   2.412  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.208  -2.375   2.361  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.216  -0.912  -1.260  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.610   2.707   1.559  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.360   2.961   1.192  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.090   2.753  -0.129  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.092  -0.531   1.020  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.952   2.180  -2.009  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.261   1.966  -1.440  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.368   0.572  -1.632  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.167   2.805   1.376  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.273   0.588  -1.106  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.768  -1.149  -0.925  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.983  -0.853  -2.157  0.00  0.00           H+0
HETATM   93  H   UNK     0       7.421  -2.669  -0.838  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.519  -1.765   0.707  0.00  0.00           H+0
HETATM   95  H   UNK     0       9.114  -0.190   1.249  0.00  0.00           H+0
HETATM   96  H   UNK     0      11.531   0.477   0.980  0.00  0.00           H+0
HETATM   97  H   UNK     0      12.797  -0.369  -0.976  0.00  0.00           H+0
HETATM   98  H   UNK     0      11.699  -1.849  -2.651  0.00  0.00           H+0
HETATM   99  H   UNK     0       9.370  -2.459  -2.356  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.899   3.914  -1.473  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.718   4.313  -0.242  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.753   5.820  -0.170  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.622   4.729   1.241  0.00  0.00           H+0
HETATM  104  H   UNK     0       7.446   4.604   1.019  0.00  0.00           H+0
HETATM  105  H   UNK     0       6.745   5.919  -0.008  0.00  0.00           H+0
HETATM  106  H   UNK     0       7.928   4.758  -0.691  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.942  -0.587   2.871  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.303   0.430   4.245  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.655  -1.200   4.075  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.666  -0.598   2.742  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.011   1.550   3.536  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.613   2.380   3.412  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.294   1.177   4.691  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.877  -2.796  -1.322  0.00  0.00           H+0
HETATM  115  H   UNK     0       3.463  -1.777  -0.908  0.00  0.00           H+0
HETATM  116  H   UNK     0       2.508  -1.953  -2.398  0.00  0.00           H+0
HETATM  117  H   UNK     0       2.318  -0.445  -1.448  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.924  -3.747   0.840  0.00  0.00           H+0
HETATM  119  H   UNK     0       2.444  -3.829  -0.001  0.00  0.00           H+0
HETATM  120  H   UNK     0       2.376  -2.721   1.355  0.00  0.00           H+0
HETATM  121  H   UNK     0      -3.413  -3.849  -1.870  0.00  0.00           H+0
HETATM  122  H   UNK     0      -1.985  -2.821  -4.171  0.00  0.00           H+0
HETATM  123  H   UNK     0      -3.326  -1.730  -3.556  0.00  0.00           H+0
HETATM  124  H   UNK     0      -3.702  -3.415  -3.999  0.00  0.00           H+0
HETATM  125  H   UNK     0      -1.746  -5.131  -2.345  0.00  0.00           H+0
HETATM  126  H   UNK     0      -0.563  -3.888  -2.804  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.018  -4.091  -1.010  0.00  0.00           H+0
HETATM  128  H   UNK     0      -8.246  -3.244  -0.209  0.00  0.00           H+0
HETATM  129  H   UNK     0      -6.005  -4.973   0.629  0.00  0.00           H+0
HETATM  130  H   UNK     0      -7.552  -5.379  -0.083  0.00  0.00           H+0
HETATM  131  H   UNK     0      -6.290  -4.822  -1.175  0.00  0.00           H+0
HETATM  132  H   UNK     0      -7.630  -3.889   2.051  0.00  0.00           H+0
HETATM  133  H   UNK     0      -7.860  -2.153   1.860  0.00  0.00           H+0
HETATM  134  H   UNK     0      -6.179  -2.915   2.059  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3   61                                                  
CONECT    3    2    4    8   62                                             
CONECT    4    3    5   63   64                                             
CONECT    5    4    6    7   65                                             
CONECT    6    5   66   67   68                                             
CONECT    7    5   69   70   71                                             
CONECT    8    3    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10   72   73   74                                             
CONECT   12   10   13   55   75                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   76                                                  
CONECT   16   15   17   52   77                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19   78   79   80                                             
CONECT   21   19   22   49   81                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24   82   83   84                                             
CONECT   26   24   27   46   85                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29   86   87   88                                             
CONECT   31   29   32   43   89                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   90                                                  
CONECT   35   34   36   91   92                                             
CONECT   36   35   37   93   94                                             
CONECT   37   36   38   42                                                  
CONECT   38   37   39   95                                                  
CONECT   39   38   40   96                                                  
CONECT   40   39   41   97                                                  
CONECT   41   40   42   98                                                  
CONECT   42   41   37   99                                                  
CONECT   43   31   44   45  100                                             
CONECT   44   43  101  102  103                                             
CONECT   45   43  104  105  106                                             
CONECT   46   26   47   48  107                                             
CONECT   47   46  108  109  110                                             
CONECT   48   46  111  112  113                                             
CONECT   49   21   50   51  114                                             
CONECT   50   49  115  116  117                                             
CONECT   51   49  118  119  120                                             
CONECT   52   16   53   54  121                                             
CONECT   53   52  122  123  124                                             
CONECT   54   52  125  126  127                                             
CONECT   55   12   56   57  128                                             
CONECT   56   55  129  130  131                                             
CONECT   57   55  132  133  134                                             
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    2                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67    6                                                            
CONECT   68    6                                                            
CONECT   69    7                                                            
CONECT   70    7                                                            
CONECT   71    7                                                            
CONECT   72   11                                                            
CONECT   73   11                                                            
CONECT   74   11                                                            
CONECT   75   12                                                            
CONECT   76   15                                                            
CONECT   77   16                                                            
CONECT   78   20                                                            
CONECT   79   20                                                            
CONECT   80   20                                                            
CONECT   81   21                                                            
CONECT   82   25                                                            
CONECT   83   25                                                            
CONECT   84   25                                                            
CONECT   85   26                                                            
CONECT   86   30                                                            
CONECT   87   30                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   36                                                            
CONECT   95   38                                                            
CONECT   96   39                                                            
CONECT   97   40                                                            
CONECT   98   41                                                            
CONECT   99   42                                                            
CONECT  100   43                                                            
CONECT  101   44                                                            
CONECT  102   44                                                            
CONECT  103   44                                                            
CONECT  104   45                                                            
CONECT  105   45                                                            
CONECT  106   45                                                            
CONECT  107   46                                                            
CONECT  108   47                                                            
CONECT  109   47                                                            
CONECT  110   47                                                            
CONECT  111   48                                                            
CONECT  112   48                                                            
CONECT  113   48                                                            
CONECT  114   49                                                            
CONECT  115   50                                                            
CONECT  116   50                                                            
CONECT  117   50                                                            
CONECT  118   51                                                            
CONECT  119   51                                                            
CONECT  120   51                                                            
CONECT  121   52                                                            
CONECT  122   53                                                            
CONECT  123   53                                                            
CONECT  124   53                                                            
CONECT  125   54                                                            
CONECT  126   54                                                            
CONECT  127   54                                                            
CONECT  128   55                                                            
CONECT  129   56                                                            
CONECT  130   56                                                            
CONECT  131   56                                                            
CONECT  132   57                                                            
CONECT  133   57                                                            
CONECT  134   57                                                            
MASTER        0    0    0    0    0    0    0    0  134    0  268    0
END
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3D PDB for NP0012109 (Rhabdopeptide 5)

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SMILES for NP0012109 (Rhabdopeptide 5)
[H]N(C(=O)[C@]([H])(N(C(=O)[C@]([H])(N(C(=O)[C@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
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INCHI for NP0012109 (Rhabdopeptide 5)
InChI=1S/C44H77N7O6/c1-26(2)25-33(45-13)41(54)48(14)36(29(7)8)40(53)47-34(27(3)4)42(55)50(16)37(30(9)10)44(57)51(17)38(31(11)12)43(56)49(15)35(28(5)6)39(52)46-24-23-32-21-19-18-20-22-32/h18-22,26-31,33-38,45H,23-25H2,1-17H3,(H,46,52)(H,47,53)/t33-,34+,35+,36+,37+,38+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-{[(2R)-2-[(2S)-N,4-dimethyl-2-(methylamino)pentanamido]-1-hydroxy-3-methylbutylidene]amino}-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-3-methyl-N-(2-phenylethyl)butanimidateGenerator
Chemical FormulaC44H77N7O6
Average Mass800.1430 Da
Monoisotopic Mass799.59353 Da
IUPAC Name(2S)-N,4-dimethyl-N-[(1R)-2-methyl-1-{[(1R)-2-methyl-1-[methyl(2-methyl-1-{methyl[(1R)-2-methyl-1-{methyl[(1R)-2-methyl-1-[(2-phenylethyl)carbamoyl]propyl]carbamoyl}propyl]carbamoyl}propyl)carbamoyl]propyl]carbamoyl}propyl]-2-(methylamino)pentanamide
Traditional Name(2S)-N,4-dimethyl-N-[(1R)-2-methyl-1-{[(1R)-2-methyl-1-[methyl(2-methyl-1-{methyl[(1R)-2-methyl-1-{methyl[(1R)-2-methyl-1-[(2-phenylethyl)carbamoyl]propyl]carbamoyl}propyl]carbamoyl}propyl)carbamoyl]propyl]carbamoyl}propyl]-2-(methylamino)pentanamide
CAS Registry NumberNot Available
SMILES
CN[C@@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)NCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C44H77N7O6/c1-26(2)25-33(45-13)41(54)48(14)36(29(7)8)40(53)47-34(27(3)4)42(55)50(16)37(30(9)10)44(57)51(17)38(31(11)12)43(56)49(15)35(28(5)6)39(52)46-24-23-32-21-19-18-20-22-32/h18-22,26-31,33-38,45H,23-25H2,1-17H3,(H,46,52)(H,47,53)/t33-,34+,35+,36+,37+,38+/m0/s1
InChI KeyVLFWVZNKJFXIER-RLLYISHSSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Xenorhabdus nematophilaNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.54ALOGPS
logP5.19ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)12.72ChemAxon
pKa (Strongest Basic)8.82ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area151.47 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity226.08 m³·mol⁻¹ChemAxon
Polarizability93.06 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA020250  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78442829  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139588760  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References