Np mrd loader

Showing NP-Card for Oscillamide B (NP0025815)

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Record Information
Version2.0
Created at2021-06-19 17:50:14 UTC
Updated at2021-06-29 23:50:59 UTC
NP-MRD IDNP0025815
Secondary Accession NumbersNone
Natural Product Identification
Common NameOscillamide B
Provided ByJEOL DatabaseJEOL Logo
Description Oscillamide B is found in Planktothrix agardhii, Planktothrix rubescens and Planktothrix spp.. Oscillamide B was first documented in 2001 (Sano, T., et al.). Based on a literature review very few articles have been published on (2S)-2-({[(3S,6S,9S,12S,15R)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-12-[2-(methylsulfanyl)ethyl]-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0025815 (Oscillamide B)


  Mrv1652306192119503D          

121123  0  0  0  0            999 V2000
    1.0962    2.5587    6.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265    1.1409    6.0864 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    1.2719    4.3631 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4780    1.1059    3.2809 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2223   -0.2433    3.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5291   -1.3368    3.8585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -2.2860    3.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064   -3.0201    4.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5722   -2.3614    1.8520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5435   -1.3161    1.5530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -0.3638    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -0.2166   -0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    0.4974    0.5655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798    1.5341   -0.4368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1071    2.1002   -0.2727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3586    3.0057    0.9480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3117    2.3403    2.3229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4191    1.4259    2.4941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3449    0.0831    2.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920   -0.6115    2.2925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5045   -0.4904    2.8993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    2.6819   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    3.8160   -0.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659    2.3273   -0.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538   -3.7183    1.4228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2567   -4.9289    1.7108 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6083   -5.3931    0.5387 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7422   -4.4418    0.1731 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6761   -5.0921   -0.7276 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283   -4.5445   -1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705   -5.3007   -2.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -3.0215   -1.8639 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8493   -2.6792   -3.1813 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3663   -2.9565   -3.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762   -4.1976   -3.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -4.4697   -3.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9090   -2.2644   -2.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599   -1.9906   -2.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989   -2.7113   -1.9730 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223   -1.5865   -1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9242   -1.6341   -2.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0520   -0.2988   -1.2042 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9149    0.7015   -2.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103    0.2835   -0.0618 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2361    0.5528   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478    0.4047    1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266    0.6062    2.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237    0.3786    1.5404 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1526    1.6349    0.9737 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6435    2.9476    1.6040 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1580    4.1413    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022    4.4964    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    5.5564    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415    6.2768   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288    7.3104   -1.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    5.9568   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516    4.8868    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802    0.2566    2.9993 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342   -0.1149    3.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468   -0.3063    4.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    2.6873    7.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0863    3.9333    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1098    4.6366    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568    0.3395    3.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0025815 (Oscillamide B)

     RDKit          3D

121123  0  0  0  0  0  0  0  0999 V2000
    1.0962    2.5587    6.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265    1.1409    6.0864 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    1.2719    4.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    1.1059    3.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -0.2433    3.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5291   -1.3368    3.8585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -2.2860    3.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064   -3.0201    4.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5722   -2.3614    1.8520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5435   -1.3161    1.5530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -0.3638    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -0.2166   -0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    0.4974    0.5655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798    1.5341   -0.4368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1071    2.1002   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586    3.0057    0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117    2.3403    2.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4191    1.4259    2.4941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3449    0.0831    2.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920   -0.6115    2.2925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5045   -0.4904    2.8993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    2.6819   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    3.8160   -0.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659    2.3273   -0.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538   -3.7183    1.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567   -4.9289    1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3663   -2.9565   -3.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762   -4.1976   -3.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -4.4697   -3.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -3.5034   -3.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -2.2644   -2.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599   -1.9906   -2.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989   -2.7113   -1.9730 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223   -1.5865   -1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9242   -1.6341   -2.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0520   -0.2988   -1.2042 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9149    0.7015   -2.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103    0.2835   -0.0618 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2361    0.5528   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478    0.4047    1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266    0.6062    2.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237    0.3786    1.5404 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1526    1.6349    0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    2.9476    1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580    4.1413    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5931    5.9568   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3082   -3.2279   -4.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -4.9655   -3.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -5.4354   -3.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508   -3.7131   -3.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2920    3.0350    2.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5568    0.3395    3.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0025815 (Oscillamide B)


  Mrv1652306192119503D          

121123  0  0  0  0            999 V2000
    1.0962    2.5587    6.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265    1.1409    6.0864 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    1.2719    4.3631 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4780    1.1059    3.2809 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2223   -0.2433    3.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5291   -1.3368    3.8585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -2.2860    3.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064   -3.0201    4.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5722   -2.3614    1.8520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5435   -1.3161    1.5530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -0.3638    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -0.2166   -0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    0.4974    0.5655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798    1.5341   -0.4368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1071    2.1002   -0.2727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3586    3.0057    0.9480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3117    2.3403    2.3229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4191    1.4259    2.4941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3449    0.0831    2.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920   -0.6115    2.2925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5045   -0.4904    2.8993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    2.6819   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    3.8160   -0.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659    2.3273   -0.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538   -3.7183    1.4228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2567   -4.9289    1.7108 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6083   -5.3931    0.5387 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7422   -4.4418    0.1731 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6761   -5.0921   -0.7276 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283   -4.5445   -1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705   -5.3007   -2.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -3.0215   -1.8639 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8493   -2.6792   -3.1813 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3663   -2.9565   -3.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762   -4.1976   -3.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -4.4697   -3.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -3.5034   -3.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -2.2644   -2.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599   -1.9906   -2.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989   -2.7113   -1.9730 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223   -1.5865   -1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9242   -1.6341   -2.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0520   -0.2988   -1.2042 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9149    0.7015   -2.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103    0.2835   -0.0618 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2361    0.5528   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478    0.4047    1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266    0.6062    2.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237    0.3786    1.5404 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1526    1.6349    0.9737 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6435    2.9476    1.6040 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1580    4.1413    0.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022    4.4964    0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404    5.5564    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415    6.2768   -0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288    7.3104   -1.5227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    5.9568   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516    4.8868    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6802    0.2566    2.9993 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342   -0.1149    3.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468   -0.3063    4.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    2.6873    7.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798    3.4713    5.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722    2.3980    5.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    2.2499    4.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847    0.5300    4.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362    1.2656    2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    1.9339    3.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373   -0.5051    2.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -1.3659    4.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.1772    1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832   -1.2616    2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2361    0.1936    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283    1.0212   -1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8305    1.2753   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3381    2.6956   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457    3.8372    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3487    3.4634    0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183    3.1261    3.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3446    1.8732    2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3213    1.8637    2.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5546   -1.5949    2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2915    0.0601    3.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5971   -1.4910    2.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584    1.3497   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179   -3.6904    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1025   -3.8717    1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9172   -5.7688    1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734   -4.7659    2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -6.3676    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186   -5.5771   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3490   -3.5371   -0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -4.1496    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889   -6.0977   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1493   -2.4790   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045   -1.6209   -3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082   -3.2279   -4.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -4.9655   -3.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -5.4354   -3.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508   -3.7131   -3.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058   -1.5073   -2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071   -1.0155   -2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5757   -3.4784   -2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486   -0.5450   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8699    0.8790   -2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425    1.6683   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219    0.3256   -3.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5708    1.3461    0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8037   -0.3530   -0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4387    0.8799   -1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -0.5249    1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684    1.5592    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149    1.6757   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    2.9718    1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2920    3.0350    2.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863    3.9333    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    5.7889    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8585    7.3498   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862    6.5305   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098    4.6366    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568    0.3395    3.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0025815

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H60N10O9S/c1-25-34(53)48-33(24-27-10-5-4-6-11-27)35(54)44-21-8-7-12-29(49-41(60)50-32(39(58)59)13-9-22-45-40(42)43)36(55)46-30(20-23-61-3)37(56)47-31(38(57)51(25)2)19-16-26-14-17-28(52)18-15-26/h4-6,10-11,14-15,17-18,25,29-33,52H,7-9,12-13,16,19-24H2,1-3H3,(H,44,54)(H,46,55)(H,47,56)(H,48,53)(H,58,59)(H4,42,43,45)(H2,49,50,60)/t25-,29+,30-,31-,32-,33-/m0/s1

> <INCHI_KEY>
GGWYPJGDZASPSW-APNXPRSCSA-N

> <FORMULA>
C41H60N10O9S

> <MOLECULAR_WEIGHT>
869.05

> <EXACT_MASS>
868.426544726

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
89.83455865045181

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-12-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
-1.2862086668732589

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.502651880635488

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7603320455483056

> <JCHEM_PKA_STRONGEST_BASIC>
11.740114422523511

> <JCHEM_POLAR_SURFACE_AREA>
297.27

> <JCHEM_REFRACTIVITY>
238.62599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-12-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0025815 (Oscillamide B)

     RDKit          3D

121123  0  0  0  0  0  0  0  0999 V2000
    1.0962    2.5587    6.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265    1.1409    6.0864 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    1.2719    4.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    1.1059    3.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223   -0.2433    3.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5291   -1.3368    3.8585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176   -2.2860    3.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064   -3.0201    4.1652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5722   -2.3614    1.8520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5435   -1.3161    1.5530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -0.3638    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -0.2166   -0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    0.4974    0.5655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798    1.5341   -0.4368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1071    2.1002   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586    3.0057    0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117    2.3403    2.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4191    1.4259    2.4941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3449    0.0831    2.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920   -0.6115    2.2925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5045   -0.4904    2.8993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    2.6819   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    3.8160   -0.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659    2.3273   -0.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538   -3.7183    1.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567   -4.9289    1.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083   -5.3931    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422   -4.4418    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761   -5.0921   -0.7276 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283   -4.5445   -1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705   -5.3007   -2.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -3.0215   -1.8639 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8493   -2.6792   -3.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663   -2.9565   -3.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762   -4.1976   -3.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -4.4697   -3.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -3.5034   -3.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -2.2644   -2.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599   -1.9906   -2.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989   -2.7113   -1.9730 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223   -1.5865   -1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9242   -1.6341   -2.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0520   -0.2988   -1.2042 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9149    0.7015   -2.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8103    0.2835   -0.0618 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2361    0.5528   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478    0.4047    1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266    0.6062    2.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237    0.3786    1.5404 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0025815 (Oscillamide B)

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.096   2.559   6.160  0.00  0.00           C+0
HETATM    2  S   UNK     0      -0.027   1.141   6.086  0.00  0.00           S+0
HETATM    3  C   UNK     0      -0.592   1.272   4.363  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.478   1.106   3.281  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.222  -0.243   3.183  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.529  -1.337   3.858  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.318  -2.286   3.370  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.906  -3.020   4.165  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.572  -2.361   1.852  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.544  -1.316   1.553  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.386  -0.364   0.606  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.385  -0.217  -0.085  0.00  0.00           O+0
HETATM   13  N   UNK     0      -2.431   0.497   0.566  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.680   1.534  -0.437  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.107   2.100  -0.273  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.359   3.006   0.948  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.312   2.340   2.323  0.00  0.00           C+0
HETATM   18  N   UNK     0      -5.419   1.426   2.494  0.00  0.00           N+0
HETATM   19  C   UNK     0      -5.345   0.083   2.551  0.00  0.00           C+0
HETATM   20  N   UNK     0      -4.292  -0.612   2.293  0.00  0.00           N+0
HETATM   21  N   UNK     0      -6.505  -0.490   2.899  0.00  0.00           N+0
HETATM   22  C   UNK     0      -1.645   2.682  -0.536  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.910   3.816  -0.917  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.366   2.327  -0.285  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.154  -3.718   1.423  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.257  -4.929   1.711  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.608  -5.393   0.539  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.742  -4.442   0.173  0.00  0.00           C+0
HETATM   29  N   UNK     0       2.676  -5.092  -0.728  0.00  0.00           N+0
HETATM   30  C   UNK     0       3.528  -4.545  -1.635  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.271  -5.301  -2.270  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.565  -3.022  -1.864  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.849  -2.679  -3.181  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.366  -2.957  -3.174  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.876  -4.198  -3.606  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.492  -4.470  -3.577  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.385  -3.503  -3.121  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.909  -2.264  -2.698  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.460  -1.991  -2.723  0.00  0.00           C+0
HETATM   40  N   UNK     0       4.999  -2.711  -1.973  0.00  0.00           N+0
HETATM   41  C   UNK     0       5.722  -1.587  -1.747  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.924  -1.634  -2.021  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.052  -0.299  -1.204  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.915   0.702  -2.355  0.00  0.00           C+0
HETATM   45  N   UNK     0       5.810   0.284  -0.062  0.00  0.00           N+0
HETATM   46  C   UNK     0       7.236   0.553  -0.255  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.348   0.405   1.243  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.127   0.606   2.185  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.824   0.379   1.540  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.153   1.635   0.974  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.644   2.948   1.604  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.158   4.141   0.817  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.802   4.496   0.823  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.340   5.556   0.040  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.241   6.277  -0.735  0.00  0.00           C+0
HETATM   56  O   UNK     0       1.829   7.310  -1.523  0.00  0.00           O+0
HETATM   57  C   UNK     0       3.593   5.957  -0.735  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.052   4.887   0.035  0.00  0.00           C+0
HETATM   59  N   UNK     0       3.680   0.257   2.999  0.00  0.00           N+0
HETATM   60  C   UNK     0       2.634  -0.115   3.786  0.00  0.00           C+0
HETATM   61  O   UNK     0       2.847  -0.306   4.985  0.00  0.00           O+0
HETATM   62  H   UNK     0       1.439   2.687   7.191  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.580   3.471   5.852  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.972   2.398   5.528  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.072   2.250   4.245  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.385   0.530   4.218  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.036   1.266   2.327  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.193   1.934   3.348  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.337  -0.505   2.131  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.648  -1.366   4.871  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.357  -2.177   1.309  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.383  -1.262   2.129  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.236   0.194   1.124  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.628   1.021  -1.407  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.830   1.275  -0.269  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.338   2.696  -1.166  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.646   3.837   0.946  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.349   3.463   0.819  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.418   3.126   3.081  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.345   1.873   2.527  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.321   1.864   2.618  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.555  -1.595   2.434  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.292   0.060   3.209  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.597  -1.491   2.999  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.258   1.350  -0.222  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.418  -3.690   0.358  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.103  -3.872   1.956  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.917  -5.769   1.965  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.373  -4.766   2.592  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.035  -6.368   0.812  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.019  -5.577  -0.343  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.349  -3.537  -0.293  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.311  -4.150   1.062  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.789  -6.098  -0.652  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.149  -2.479  -1.013  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.005  -1.621  -3.423  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.308  -3.228  -4.016  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.559  -4.965  -3.968  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.860  -5.435  -3.914  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.451  -3.713  -3.103  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.606  -1.507  -2.349  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.807  -1.016  -2.389  0.00  0.00           H+0
HETATM  103  H   UNK     0       5.576  -3.478  -2.320  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.049  -0.545  -0.862  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.870   0.879  -2.861  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.543   1.668  -2.004  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.222   0.326  -3.114  0.00  0.00           H+0
HETATM  108  H   UNK     0       7.571   1.346   0.422  0.00  0.00           H+0
HETATM  109  H   UNK     0       7.804  -0.353  -0.023  0.00  0.00           H+0
HETATM  110  H   UNK     0       7.439   0.880  -1.277  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.385  -0.525   1.109  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.068   1.559   1.095  0.00  0.00           H+0
HETATM  113  H   UNK     0       3.315   1.676  -0.108  0.00  0.00           H+0
HETATM  114  H   UNK     0       4.738   2.972   1.650  0.00  0.00           H+0
HETATM  115  H   UNK     0       3.292   3.035   2.639  0.00  0.00           H+0
HETATM  116  H   UNK     0       1.086   3.933   1.416  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.280   5.789   0.039  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.859   7.350  -1.483  0.00  0.00           H+0
HETATM  119  H   UNK     0       4.286   6.531  -1.344  0.00  0.00           H+0
HETATM  120  H   UNK     0       5.110   4.637   0.013  0.00  0.00           H+0
HETATM  121  H   UNK     0       4.557   0.340   3.517  0.00  0.00           H+0
CONECT    1    2   62   63   64                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   65   66                                             
CONECT    4    5    3   67   68                                             
CONECT    5    6    4   60   69                                             
CONECT    6    5    7   70                                                  
CONECT    7    6    9    8                                                  
CONECT    8    7                                                            
CONECT    9    7   10   25   71                                             
CONECT   10    9   11   72                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11                                                            
CONECT   13   11   14   73                                                  
CONECT   14   13   22   15   74                                             
CONECT   15   16   14   75   76                                             
CONECT   16   15   17   77   78                                             
CONECT   17   16   18   79   80                                             
CONECT   18   17   19   81                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19   82                                                       
CONECT   21   19   83   84                                                  
CONECT   22   14   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   85                                                       
CONECT   25    9   26   86   87                                             
CONECT   26   25   27   88   89                                             
CONECT   27   26   28   90   91                                             
CONECT   28   27   29   92   93                                             
CONECT   29   30   28   94                                                  
CONECT   30   32   29   31                                                  
CONECT   31   30                                                            
CONECT   32   40   30   33   95                                             
CONECT   33   34   32   96   97                                             
CONECT   34   33   35   39                                                  
CONECT   35   34   36   98                                                  
CONECT   36   35   37   99                                                  
CONECT   37   36   38  100                                                  
CONECT   38   37   39  101                                                  
CONECT   39   38   34  102                                                  
CONECT   40   41   32  103                                                  
CONECT   41   43   40   42                                                  
CONECT   42   41                                                            
CONECT   43   44   41   45  104                                             
CONECT   44   43  105  106  107                                             
CONECT   45   47   46   43                                                  
CONECT   46   45  108  109  110                                             
CONECT   47   49   45   48                                                  
CONECT   48   47                                                            
CONECT   49   59   47   50  111                                             
CONECT   50   51   49  112  113                                             
CONECT   51   50   52  114  115                                             
CONECT   52   53   51   58                                                  
CONECT   53   52   54  116                                                  
CONECT   54   53   55  117                                                  
CONECT   55   54   57   56                                                  
CONECT   56   55  118                                                       
CONECT   57   55   58  119                                                  
CONECT   58   57   52  120                                                  
CONECT   59   49   60  121                                                  
CONECT   60   59   61    5                                                  
CONECT   61   60                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    3                                                            
CONECT   66    3                                                            
CONECT   67    4                                                            
CONECT   68    4                                                            
CONECT   69    5                                                            
CONECT   70    6                                                            
CONECT   71    9                                                            
CONECT   72   10                                                            
CONECT   73   13                                                            
CONECT   74   14                                                            
CONECT   75   15                                                            
CONECT   76   15                                                            
CONECT   77   16                                                            
CONECT   78   16                                                            
CONECT   79   17                                                            
CONECT   80   17                                                            
CONECT   81   18                                                            
CONECT   82   20                                                            
CONECT   83   21                                                            
CONECT   84   21                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   25                                                            
CONECT   88   26                                                            
CONECT   89   26                                                            
CONECT   90   27                                                            
CONECT   91   27                                                            
CONECT   92   28                                                            
CONECT   93   28                                                            
CONECT   94   29                                                            
CONECT   95   32                                                            
CONECT   96   33                                                            
CONECT   97   33                                                            
CONECT   98   35                                                            
CONECT   99   36                                                            
CONECT  100   37                                                            
CONECT  101   38                                                            
CONECT  102   39                                                            
CONECT  103   40                                                            
CONECT  104   43                                                            
CONECT  105   44                                                            
CONECT  106   44                                                            
CONECT  107   44                                                            
CONECT  108   46                                                            
CONECT  109   46                                                            
CONECT  110   46                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   50                                                            
CONECT  114   51                                                            
CONECT  115   51                                                            
CONECT  116   53                                                            
CONECT  117   54                                                            
CONECT  118   56                                                            
CONECT  119   57                                                            
CONECT  120   58                                                            
CONECT  121   59                                                            
MASTER        0    0    0    0    0    0    0    0  121    0  246    0
END
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3D PDB for NP0025815 (Oscillamide B)

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SMILES for NP0025815 (Oscillamide B)
[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H]
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INCHI for NP0025815 (Oscillamide B)
InChI=1S/C41H60N10O9S/c1-25-34(53)48-33(24-27-10-5-4-6-11-27)35(54)44-21-8-7-12-29(49-41(60)50-32(39(58)59)13-9-22-45-40(42)43)36(55)46-30(20-23-61-3)37(56)47-31(38(57)51(25)2)19-16-26-14-17-28(52)18-15-26/h4-6,10-11,14-15,17-18,25,29-33,52H,7-9,12-13,16,19-24H2,1-3H3,(H,44,54)(H,46,55)(H,47,56)(H,48,53)(H,58,59)(H4,42,43,45)(H2,49,50,60)/t25-,29+,30-,31-,32-,33-/m0/s1
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View in JSmol
Synonyms
ValueSource
(2S)-2-({[(3S,6S,9S,12S,15R)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-12-[2-(methylsulfanyl)ethyl]-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoateGenerator
(2S)-2-({[(3S,6S,9S,12S,15R)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-12-[2-(methylsulphanyl)ethyl]-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoateGenerator
(2S)-2-({[(3S,6S,9S,12S,15R)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-12-[2-(methylsulphanyl)ethyl]-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoic acidGenerator
Chemical FormulaC41H60N10O9S
Average Mass869.0500 Da
Monoisotopic Mass868.42654 Da
IUPAC Name(2S)-2-({[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-12-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-5-carbamimidamidopentanoic acid
Traditional Name(2S)-2-({[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-12-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-5-carbamimidamidopentanoic acid
CAS Registry NumberNot Available
SMILES
[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H]
InChI Identifier
InChI=1S/C41H60N10O9S/c1-25-34(53)48-33(24-27-10-5-4-6-11-27)35(54)44-21-8-7-12-29(49-41(60)50-32(39(58)59)13-9-22-45-40(42)43)36(55)46-30(20-23-61-3)37(56)47-31(38(57)51(25)2)19-16-26-14-17-28(52)18-15-26/h4-6,10-11,14-15,17-18,25,29-33,52H,7-9,12-13,16,19-24H2,1-3H3,(H,44,54)(H,46,55)(H,47,56)(H,48,53)(H,58,59)(H4,42,43,45)(H2,49,50,60)/t25-,29+,30-,31-,32-,33-/m0/s1
InChI KeyGGWYPJGDZASPSW-APNXPRSCSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Planktothrix agardhiiBacteria
Planktothrix rubescensLOTUS Database
Planktothrix spp.JEOL database
    • Sano, T., et al, J. Nat. Prod. 64, 1052 (2001)
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
logP0.63ALOGPS
logP-1.3ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)-0.76ChemAxon
pKa (Strongest Basic)11.74ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area297.27 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity238.63 m³·mol⁻¹ChemAxon
Polarizability89.83 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9084358  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10909100  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Sano, T., et al. (2001). Sano, T., et al, J. Nat. Prod. 64, 1052 (2001). J. Nat. Prod..