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Showing NP-Card for Mannopeptimycin β (NP0004267)

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Record Information
Version2.0
Created at2020-12-09 01:46:57 UTC
Updated at2021-07-15 16:48:43 UTC
NP-MRD IDNP0004267
Secondary Accession NumbersNone
Natural Product Identification
Common NameMannopeptimycin β
Provided ByNPAtlasNPAtlas Logo
Description(3S,6R,12R,15S)-6-[(S)-hydroxy[(4S)-2-imino-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazolidin-4-yl]methyl]-9-[(S)-hydroxy[(4S)-2-iminoimidazolidin-4-yl]methyl]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Mannopeptimycin β is found in Streptomyces hygroscopicus. Based on a literature review very few articles have been published on (3S,6R,12R,15S)-6-[(S)-hydroxy[(4S)-2-imino-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]imidazolidin-4-yl]methyl]-9-[(S)-hydroxy[(4S)-2-iminoimidazolidin-4-yl]methyl]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexaazacyclooctadeca-1,4,7,10,13,16-hexaene-2,5,8,11,14,17-hexol.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0004267 (Mannopeptimycin β)


  Mrv1652307012117513D          

127132  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0004267 (Mannopeptimycin β)

     RDKit          3D

127132  0  0  0  0  0  0  0  0999 V2000
    5.2723   -3.9434    1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085   -2.5914    1.1668 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0938   -2.5743    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611   -2.3893   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9261   -2.3922   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8520   -2.5880    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4000   -2.7768    1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0605   -2.7727    1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6933   -1.9291    0.3001 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3053   -2.7415   -0.8379 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946   -2.6815   -1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369   -2.5917   -2.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289   -2.7157   -0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -3.0994    0.4865 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -2.6839    1.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483   -2.1842    2.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620   -2.7701    1.6458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8514   -4.1630    2.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466   -5.1112    1.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -2.5353    0.3738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297   -1.3757   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -1.0412   -1.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232   -0.4383    0.6223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6022   -1.0421    1.5982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2881    0.1221    2.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960   -1.8849    1.0876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3255   -3.1432    0.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560   -2.6333   -0.9816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448   -1.5246   -1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074   -0.7680   -2.3431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5191   -1.2579    0.0380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7418   -0.5475    0.0569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5074   -0.9130   -1.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7968   -0.4280   -0.9931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2835   -0.1199   -2.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2841   -1.2655   -3.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9383    0.8378   -0.1851 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3018    1.1657   -0.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5500    0.5439    1.2504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7610    1.6046    1.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6304   -0.6931    1.2301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0809   -0.7941    2.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    0.5626    1.3476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592    0.8279    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894    0.7131    2.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    1.2491    0.2860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1070    2.4428   -0.4676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3994    2.0177   -0.9163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    3.6886    0.3215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7456    4.7556   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    5.9603   -0.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982    5.7197    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3885    6.7324    1.4596 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153    4.2911    0.8459 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    1.5261    0.7794 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973    1.5983    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131    2.3752    0.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    0.8902   -1.1586 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3143    1.7801   -2.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888    2.9704   -2.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    4.1043   -1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652    5.2698   -1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    5.3301   -2.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5336    6.4669   -2.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2220    4.2201   -2.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531    3.0643   -2.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035    0.2776   -1.0791 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130   -0.5791   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2678   -0.1935    0.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9187   -2.2180   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2667   -2.2439   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9240   -2.5935   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1484   -2.9323    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7213   -2.9215    2.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921   -1.7063    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0109   -3.4581   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   -1.7750   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1265   -3.4780   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -3.8035    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072   -2.0842    2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -4.3816    3.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057   -4.2828    2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316   -5.9934    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891   -3.3942   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    0.1459   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0219    0.3585    2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5790    0.5723   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4415   -1.2200   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3278    0.2627   -2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6492    0.6262   -2.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3404   -1.4359   -3.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3813    1.6663   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5923    1.5147    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3957    0.4248    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6491    1.5212    2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3189   -1.5848    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7402   -1.2147    3.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    1.1548    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759    0.4790   -0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593    2.6574   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996    2.5491   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    3.6487    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8298    4.6810   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    7.6652    1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493    6.5263    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    3.9476    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570    1.6830    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    0.1217   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557    1.1418   -3.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    1.9986   -2.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    4.0779   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0886    6.1566   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2254    7.3212   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    4.1942   -3.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8661    2.2174   -3.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987    0.5150   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0004267 (Mannopeptimycin β)


  Mrv1652307012117513D          

127132  0  0  0  0            999 V2000
    5.2723   -3.9434    1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085   -2.5914    1.1668 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0938   -2.5743    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611   -2.3893   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9261   -2.3922   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8520   -2.5880    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4000   -2.7768    1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0605   -2.7727    1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6933   -1.9291    0.3001 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3053   -2.7415   -0.8379 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946   -2.6815   -1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369   -2.5917   -2.8070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289   -2.7157   -0.8989 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8161   -3.0994    0.4865 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -2.6839    1.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483   -2.1842    2.5793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4620   -2.7701    1.6458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8514   -4.1630    2.1766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4466   -5.1112    1.2412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -2.5353    0.3738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297   -1.3757   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -1.0412   -1.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6232   -0.4383    0.6223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6022   -1.0421    1.5982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2881    0.1221    2.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960   -1.8849    1.0876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3255   -3.1432    0.3518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0560   -2.6333   -0.9816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448   -1.5246   -1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074   -0.7680   -2.3431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5191   -1.2579    0.0380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7418   -0.5475    0.0569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5074   -0.9130   -1.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7968   -0.4280   -0.9931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2835   -0.1199   -2.3924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2841   -1.2655   -3.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9383    0.8378   -0.1851 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3018    1.1657   -0.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5500    0.5439    1.2504 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7610    1.6046    1.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6304   -0.6931    1.2301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0809   -0.7941    2.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140    0.5626    1.3476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592    0.8279    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894    0.7131    2.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4747    1.2491    0.2860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1070    2.4428   -0.4676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3994    2.0177   -0.9163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    3.6886    0.3215 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7456    4.7556   -0.6752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2339    5.9603   -0.1121 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982    5.7197    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3885    6.7324    1.4596 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153    4.2911    0.8459 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    1.5261    0.7794 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973    1.5983    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131    2.3752    0.5395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    0.8902   -1.1586 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3143    1.7801   -2.3836 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1888    2.9704   -2.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    4.1043   -1.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652    5.2698   -1.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    5.3301   -2.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5336    6.4669   -2.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2220    4.2201   -2.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531    3.0643   -2.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035    0.2776   -1.0791 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130   -0.5791   -0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2678   -0.1935    0.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9706   -4.5824    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1257   -4.3909    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3611   -3.8385    2.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6587   -1.9548    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9187   -2.2180   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2667   -2.2439   -1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9240   -2.5935   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1484   -2.9323    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7213   -2.9215    2.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7921   -1.7063    0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0109   -3.4581   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   -1.7750   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1265   -3.4780   -1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -3.8035    0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072   -2.0842    2.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -4.3816    3.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057   -4.2828    2.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316   -5.9934    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0891   -3.3942   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    0.1459   -0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349   -1.4525    2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0219    0.3585    2.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3221   -2.2115    1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707   -3.7688    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2649   -3.7459    0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3538    0.2232   -2.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0226   -1.1424   -3.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5790    0.5723   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4415   -1.2200   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3278    0.2627   -2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6492    0.6262   -2.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3404   -1.4359   -3.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3813    1.6663   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5923    1.5147    0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3957    0.4248    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6491    1.5212    2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3189   -1.5848    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7402   -1.2147    3.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    1.1548    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759    0.4790   -0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593    2.6574   -1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996    2.5491   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    3.6487    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    4.5268   -1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298    4.6810   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    7.6652    1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493    6.5263    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    3.9476    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570    1.6830    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    0.1217   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557    1.1418   -3.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    1.9986   -2.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    4.0779   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0886    6.1566   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2254    7.3212   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    4.1942   -3.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8661    2.2174   -3.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987    0.5150   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0004267

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)[C@@]([H])(O[H])[C@@]1([H])N([H])C(=NC1([H])[H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])N(C(=NC1([H])[H])N([H])[H])[C@@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H])C([H])([H])O[H])[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H58N12O15/c1-17(19-5-3-2-4-6-19)27-37(66)48-21(11-18-7-9-20(57)10-8-18)36(65)52-28(30(59)22-12-46-41(43)50-22)39(68)53-29(38(67)49-23(15-55)35(64)45-14-26(58)51-27)31(60)24-13-47-42(44)54(24)40-34(63)33(62)32(61)25(16-56)69-40/h2-10,17,21-25,27-34,40,55-57,59-63H,11-16H2,1H3,(H2,44,47)(H,45,64)(H,48,66)(H,49,67)(H,51,58)(H,52,65)(H,53,68)(H3,43,46,50)/t17-,21+,22-,23-,24-,25+,27-,28+,29+,30-,31-,32+,33-,34-,40-/m0/s1

> <INCHI_KEY>
YBILMIDCJFLBHS-QVYPULOLSA-N

> <FORMULA>
C42H58N12O15

> <MOLECULAR_WEIGHT>
970.995

> <EXACT_MASS>
970.414459216

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
95.92160893941146

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,9R,12R,15S)-6-[(R)-[(5S)-2-amino-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydro-1H-imidazol-5-yl](hydroxy)methyl]-9-[(S)-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl](hydroxy)methyl]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone

> <ALOGPS_LOGP>
-1.60

> <JCHEM_LOGP>
-8.346503799647904

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.13638937012416

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.672522104680684

> <JCHEM_PKA_STRONGEST_BASIC>
9.225426645342647

> <JCHEM_POLAR_SURFACE_AREA>
437.6999999999999

> <JCHEM_REFRACTIVITY>
233.60410000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,9R,12R,15S)-6-[(R)-[(4S)-2-amino-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl](hydroxy)methyl]-9-[(S)-[(4S)-2-amino-4,5-dihydro-3H-imidazol-4-yl](hydroxy)methyl]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0004267 (Mannopeptimycin β)

     RDKit          3D

127132  0  0  0  0  0  0  0  0999 V2000
    5.2723   -3.9434    1.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085   -2.5914    1.1668 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0938   -2.5743    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611   -2.3893   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9261   -2.3922   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8520   -2.5880    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4000   -2.7768    1.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0605   -2.7727    1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6933   -1.9291    0.3001 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3053   -2.7415   -0.8379 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946   -2.6815   -1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0004267 (Mannopeptimycin β)

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       5.272  -3.943   1.710  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.708  -2.591   1.167  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.094  -2.574   0.782  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.561  -2.389  -0.476  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.926  -2.392  -0.786  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.852  -2.588   0.208  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.400  -2.777   1.486  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.060  -2.773   1.782  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.693  -1.929   0.300  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.305  -2.741  -0.838  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.095  -2.682  -1.535  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.137  -2.592  -2.807  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.729  -2.716  -0.899  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.816  -3.099   0.487  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.031  -2.684   1.565  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.648  -2.184   2.579  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.462  -2.770   1.646  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.851  -4.163   2.177  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.447  -5.111   1.241  0.00  0.00           O+0
HETATM   20  N   UNK     0      -1.116  -2.535   0.374  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.730  -1.376  -0.078  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.508  -1.041  -1.272  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.623  -0.438   0.622  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.602  -1.042   1.598  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.288   0.122   2.091  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.696  -1.885   1.088  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.325  -3.143   0.352  0.00  0.00           C+0
HETATM   28  N   UNK     0      -4.056  -2.633  -0.982  0.00  0.00           N+0
HETATM   29  C   UNK     0      -4.745  -1.525  -1.149  0.00  0.00           C+0
HETATM   30  N   UNK     0      -4.707  -0.768  -2.343  0.00  0.00           N+0
HETATM   31  N   UNK     0      -5.519  -1.258   0.038  0.00  0.00           N+0
HETATM   32  C   UNK     0      -6.742  -0.548   0.057  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.507  -0.913  -1.076  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.797  -0.428  -0.993  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.284  -0.120  -2.392  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.284  -1.266  -3.204  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.938   0.838  -0.185  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.302   1.166  -0.168  0.00  0.00           O+0
HETATM   39  C   UNK     0      -8.550   0.544   1.250  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.761   1.605   1.690  0.00  0.00           O+0
HETATM   41  C   UNK     0      -7.630  -0.693   1.230  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.081  -0.794   2.468  0.00  0.00           O+0
HETATM   43  N   UNK     0      -1.814   0.563   1.348  0.00  0.00           N+0
HETATM   44  C   UNK     0      -0.459   0.828   1.362  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.189   0.713   2.478  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.475   1.249   0.286  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.107   2.443  -0.468  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.399   2.018  -0.916  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.258   3.689   0.322  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.746   4.756  -0.675  0.00  0.00           C+0
HETATM   51  N   UNK     0      -0.234   5.960  -0.112  0.00  0.00           N+0
HETATM   52  C   UNK     0       0.698   5.720   0.743  0.00  0.00           C+0
HETATM   53  N   UNK     0       1.389   6.732   1.460  0.00  0.00           N+0
HETATM   54  N   UNK     0       0.915   4.291   0.846  0.00  0.00           N+0
HETATM   55  N   UNK     0       1.806   1.526   0.779  0.00  0.00           N+0
HETATM   56  C   UNK     0       2.997   1.598   0.081  0.00  0.00           C+0
HETATM   57  O   UNK     0       3.913   2.375   0.540  0.00  0.00           O+0
HETATM   58  C   UNK     0       3.392   0.890  -1.159  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.314   1.780  -2.384  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.189   2.970  -2.313  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.714   4.104  -1.672  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.465   5.270  -1.571  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.728   5.330  -2.117  0.00  0.00           C+0
HETATM   64  O   UNK     0       6.534   6.467  -2.049  0.00  0.00           O+0
HETATM   65  C   UNK     0       6.222   4.220  -2.758  0.00  0.00           C+0
HETATM   66  C   UNK     0       5.453   3.064  -2.848  0.00  0.00           C+0
HETATM   67  N   UNK     0       4.704   0.278  -1.079  0.00  0.00           N+0
HETATM   68  C   UNK     0       5.213  -0.579  -0.114  0.00  0.00           C+0
HETATM   69  O   UNK     0       6.268  -0.194   0.524  0.00  0.00           O+0
HETATM   70  H   UNK     0       4.971  -4.582   0.829  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.126  -4.391   2.217  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.361  -3.838   2.323  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.659  -1.955   2.153  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.919  -2.218  -1.297  0.00  0.00           H+0
HETATM   75  H   UNK     0       9.267  -2.244  -1.790  0.00  0.00           H+0
HETATM   76  H   UNK     0      10.924  -2.594  -0.009  0.00  0.00           H+0
HETATM   77  H   UNK     0      10.148  -2.932   2.271  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.721  -2.922   2.795  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.792  -1.706   0.925  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.011  -3.458  -1.160  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.209  -1.775  -1.027  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.127  -3.478  -1.442  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.598  -3.804   0.699  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.807  -2.084   2.439  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.228  -4.382   3.095  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.906  -4.283   2.370  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.832  -5.993   1.366  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.089  -3.394  -0.244  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.210   0.146  -0.100  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.135  -1.452   2.501  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.022   0.359   2.990  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.322  -2.212   1.946  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.571  -3.769   0.783  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.265  -3.746   0.251  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.354   0.223  -2.358  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.023  -1.142  -3.271  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.579   0.572  -0.131  0.00  0.00           H+0
HETATM   98  H   UNK     0      -9.441  -1.220  -0.569  0.00  0.00           H+0
HETATM   99  H   UNK     0     -10.328   0.263  -2.388  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.649   0.626  -2.899  0.00  0.00           H+0
HETATM  101  H   UNK     0      -8.340  -1.436  -3.422  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.381   1.666  -0.619  0.00  0.00           H+0
HETATM  103  H   UNK     0     -10.592   1.515   0.712  0.00  0.00           H+0
HETATM  104  H   UNK     0      -9.396   0.425   1.928  0.00  0.00           H+0
HETATM  105  H   UNK     0      -7.649   1.521   2.688  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.319  -1.585   1.084  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.740  -1.215   3.079  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.443   1.155   1.970  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.576   0.479  -0.510  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.459   2.657  -1.390  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.600   2.549  -1.731  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.063   3.649   1.085  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.270   4.527  -1.674  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.830   4.681  -0.749  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.988   7.665   1.668  0.00  0.00           H+0
HETATM  116  H   UNK     0       2.349   6.526   1.793  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.810   3.948   1.251  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.857   1.683   1.834  0.00  0.00           H+0
HETATM  119  H   UNK     0       2.588   0.122  -1.320  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.756   1.142  -3.212  0.00  0.00           H+0
HETATM  121  H   UNK     0       2.305   1.999  -2.721  0.00  0.00           H+0
HETATM  122  H   UNK     0       2.739   4.078  -1.248  0.00  0.00           H+0
HETATM  123  H   UNK     0       4.089   6.157  -1.064  0.00  0.00           H+0
HETATM  124  H   UNK     0       6.225   7.321  -1.587  0.00  0.00           H+0
HETATM  125  H   UNK     0       7.206   4.194  -3.213  0.00  0.00           H+0
HETATM  126  H   UNK     0       5.866   2.217  -3.369  0.00  0.00           H+0
HETATM  127  H   UNK     0       5.399   0.515  -1.870  0.00  0.00           H+0
CONECT    1    2   70   71   72                                             
CONECT    2    1    3    9   73                                             
CONECT    3    2    4    8                                                  
CONECT    4    3    5   74                                                  
CONECT    5    4    6   75                                                  
CONECT    6    5    7   76                                                  
CONECT    7    6    8   77                                                  
CONECT    8    7    3   78                                                  
CONECT    9    2   10   68   79                                             
CONECT   10    9   11   80                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   81   82                                             
CONECT   14   13   15   83                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   20   84                                             
CONECT   18   17   19   85   86                                             
CONECT   19   18   87                                                       
CONECT   20   17   21   88                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   43   89                                             
CONECT   24   23   25   26   90                                             
CONECT   25   24   91                                                       
CONECT   26   24   27   31   92                                             
CONECT   27   26   28   93   94                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   95   96                                                  
CONECT   31   29   32   26                                                  
CONECT   32   31   33   41   97                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   37   98                                             
CONECT   35   34   36   99  100                                             
CONECT   36   35  101                                                       
CONECT   37   34   38   39  102                                             
CONECT   38   37  103                                                       
CONECT   39   37   40   41  104                                             
CONECT   40   39  105                                                       
CONECT   41   39   42   32  106                                             
CONECT   42   41  107                                                       
CONECT   43   23   44  108                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   55  109                                             
CONECT   47   46   48   49  110                                             
CONECT   48   47  111                                                       
CONECT   49   47   50   54  112                                             
CONECT   50   49   51  113  114                                             
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52  115  116                                                  
CONECT   54   52   49  117                                                  
CONECT   55   46   56  118                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   67  119                                             
CONECT   59   58   60  120  121                                             
CONECT   60   59   61   66                                                  
CONECT   61   60   62  122                                                  
CONECT   62   61   63  123                                                  
CONECT   63   62   64   65                                                  
CONECT   64   63  124                                                       
CONECT   65   63   66  125                                                  
CONECT   66   65   60  126                                                  
CONECT   67   58   68  127                                                  
CONECT   68   67   69    9                                                  
CONECT   69   68                                                            
CONECT   70    1                                                            
CONECT   71    1                                                            
CONECT   72    1                                                            
CONECT   73    2                                                            
CONECT   74    4                                                            
CONECT   75    5                                                            
CONECT   76    6                                                            
CONECT   77    7                                                            
CONECT   78    8                                                            
CONECT   79    9                                                            
CONECT   80   10                                                            
CONECT   81   13                                                            
CONECT   82   13                                                            
CONECT   83   14                                                            
CONECT   84   17                                                            
CONECT   85   18                                                            
CONECT   86   18                                                            
CONECT   87   19                                                            
CONECT   88   20                                                            
CONECT   89   23                                                            
CONECT   90   24                                                            
CONECT   91   25                                                            
CONECT   92   26                                                            
CONECT   93   27                                                            
CONECT   94   27                                                            
CONECT   95   30                                                            
CONECT   96   30                                                            
CONECT   97   32                                                            
CONECT   98   34                                                            
CONECT   99   35                                                            
CONECT  100   35                                                            
CONECT  101   36                                                            
CONECT  102   37                                                            
CONECT  103   38                                                            
CONECT  104   39                                                            
CONECT  105   40                                                            
CONECT  106   41                                                            
CONECT  107   42                                                            
CONECT  108   43                                                            
CONECT  109   46                                                            
CONECT  110   47                                                            
CONECT  111   48                                                            
CONECT  112   49                                                            
CONECT  113   50                                                            
CONECT  114   50                                                            
CONECT  115   53                                                            
CONECT  116   53                                                            
CONECT  117   54                                                            
CONECT  118   55                                                            
CONECT  119   58                                                            
CONECT  120   59                                                            
CONECT  121   59                                                            
CONECT  122   61                                                            
CONECT  123   62                                                            
CONECT  124   64                                                            
CONECT  125   65                                                            
CONECT  126   66                                                            
CONECT  127   67                                                            
MASTER        0    0    0    0    0    0    0    0  127    0  264    0
END
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3D PDB for NP0004267 (Mannopeptimycin β)

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SMILES for NP0004267 (Mannopeptimycin β)
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)[C@@]([H])(O[H])[C@@]1([H])N([H])C(=NC1([H])[H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])N(C(=NC1([H])[H])N([H])[H])[C@@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H])C([H])([H])O[H])[C@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]
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INCHI for NP0004267 (Mannopeptimycin β)
InChI=1S/C42H58N12O15/c1-17(19-5-3-2-4-6-19)27-37(66)48-21(11-18-7-9-20(57)10-8-18)36(65)52-28(30(59)22-12-46-41(43)50-22)39(68)53-29(38(67)49-23(15-55)35(64)45-14-26(58)51-27)31(60)24-13-47-42(44)54(24)40-34(63)33(62)32(61)25(16-56)69-40/h2-10,17,21-25,27-34,40,55-57,59-63H,11-16H2,1H3,(H2,44,47)(H,45,64)(H,48,66)(H,49,67)(H,51,58)(H,52,65)(H,53,68)(H3,43,46,50)/t17-,21+,22-,23-,24-,25+,27-,28+,29+,30-,31-,32+,33-,34-,40-/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC42H58N12O15
Average Mass970.9950 Da
Monoisotopic Mass970.41446 Da
IUPAC Name(3S,6R,9R,12R,15S)-6-[(R)-[(5S)-2-amino-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydro-1H-imidazol-5-yl](hydroxy)methyl]-9-[(S)-[(5S)-2-amino-4,5-dihydro-1H-imidazol-5-yl](hydroxy)methyl]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone
Traditional Name(3S,6R,9R,12R,15S)-6-[(R)-[(4S)-2-amino-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5-dihydroimidazol-4-yl](hydroxy)methyl]-9-[(S)-[(4S)-2-amino-4,5-dihydro-3H-imidazol-4-yl](hydroxy)methyl]-3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-15-[(1S)-1-phenylethyl]-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone
CAS Registry NumberNot Available
SMILES
C[C@H]([C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)C(NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC1=O)[C@@H](O)[C@@H]1CN=C(N)N1)[C@@H](O)[C@@H]1CN=C(N)N1[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C42H58N12O15/c1-17(19-5-3-2-4-6-19)27-37(66)48-21(11-18-7-9-20(57)10-8-18)36(65)52-28(30(59)22-12-46-41(43)50-22)39(68)53-29(38(67)49-23(15-55)35(64)45-14-26(58)51-27)31(60)24-13-47-42(44)54(24)40-34(63)33(62)32(61)25(16-56)69-40/h2-10,17,21-25,27-34,40,55-57,59-63H,11-16H2,1H3,(H2,44,47)(H,45,64)(H,48,66)(H,49,67)(H,51,58)(H,52,65)(H,53,68)(H3,43,46,50)/t17-,21+,22-,23-,24-,25+,27-,28?,29+,30-,31-,32+,33-,34-,40-/m0/s1
InChI KeyYBILMIDCJFLBHS-QVYPULOLSA-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
Streptomyces hygroscopicusNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentOligopeptides  
Alternative Parents
Substituents
  • Alpha-oligopeptide
    • 

  • Cyclic alpha peptide
    • 

  • Macrolactam
    • 

  • Hexose monosaccharide
    • 

  • Glycosyl compound
    • 

  • N-glycosyl compound
    • 

  • Alpha-amino acid or derivatives
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Benzenoid
    • 

  • 2-imidazoline
    • 

  • Carboxamide group
    • 

  • Guanidine
    • 

  • Lactam
    • 

  • Secondary alcohol
    • 

  • Secondary carboxylic acid amide
    • 

  • Polyol
    • 

  • Carboximidamide
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Primary alcohol
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organopnictogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP-1.6ALOGPS
logP-8.3ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)9.67ChemAxon
pKa (Strongest Basic)9.23ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count21ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area437.7 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity233.6 m³·mol⁻¹ChemAxon
Polarizability95.92 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA014833  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78439789  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139587235  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References