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Showing NP-Card for Niddamycin (NP0004808)

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Record Information
Version2.0
Created at2020-12-09 02:12:58 UTC
Updated at2021-07-15 16:50:13 UTC
NP-MRD IDNP0004808
Secondary Accession NumbersNone
Natural Product Identification
Common NameNiddamycin
Provided ByNPAtlasNPAtlas Logo
DescriptionSCHEMBL310243 belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Niddamycin is found in bacterium, Streptomyces caelestis and Streptomyces djakartensis. Niddamycin was first documented in 1962 (PMID: 13955393). Based on a literature review very few articles have been published on SCHEMBL310243.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0004808 (Niddamycin)


  Mrv1652307012117553D          

120122  0  0  0  0            999 V2000
   -4.2044   -2.7215   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476   -1.4865   -0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607   -0.4714   -0.7217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6685    0.1732   -1.8304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2046   -0.2207   -3.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432   -0.1376   -1.8676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5449   -1.2962   -2.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8153   -1.9201   -3.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8505   -1.7109   -2.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5501   -2.0461   -1.3740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9223   -3.2342   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9787   -0.9462   -0.4780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7478   -1.2461    0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9495   -0.3645    1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4050    0.9898    1.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6594    2.0270    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2316    2.0584    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8234    2.3143    0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1603    1.8270    2.2097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7330    1.7311    3.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071    0.7197    1.9312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8679    1.0282    1.4041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4419    2.4995    1.4609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3608    3.0147    2.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438    2.3608    3.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    0.2696    0.3259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1517    1.0165   -0.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121    0.4762    0.0796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0098    1.2901    0.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.6670    0.9513 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1294    1.4107    1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992    0.3662   -0.4071 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1280    0.9310   -0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    0.0328   -0.3326 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1342    0.1637   -1.4668 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1685   -0.9595   -1.3069 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1656   -0.9358   -2.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4881   -2.1826   -1.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873   -0.8501    0.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2116   -0.4796   -0.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3026   -1.1795    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1128   -2.2087    0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7114   -0.8083   -0.0447 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4720   -0.7522    1.2891 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8188    0.3077    2.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9237   -0.4390    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105    0.2640    0.7929 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8386    0.3791    2.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541   -0.0178    0.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    0.9213   -1.4455 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3737    0.9608   -2.7722 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574    1.7738   -3.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601   -0.1210   -3.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0450   -1.2374   -1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0004808 (Niddamycin)

     RDKit          3D

120122  0  0  0  0  0  0  0  0999 V2000
   -4.2044   -2.7215   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476   -1.4865   -0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607   -0.4714   -0.7217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6685    0.1732   -1.8304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2046   -0.2207   -3.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432   -0.1376   -1.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5449   -1.2962   -2.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8153   -1.9201   -3.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8505   -1.7109   -2.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5501   -2.0461   -1.3740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9223   -3.2342   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9787   -0.9462   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7478   -1.2461    0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9495   -0.3645    1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4050    0.9898    1.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6594    2.0270    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2316    2.0584    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8234    2.3143    0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1603    1.8270    2.2097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7330    1.7311    3.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071    0.7197    1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679    1.0282    1.4041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4419    2.4995    1.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608    3.0147    2.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438    2.3608    3.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2123    0.6670    0.9513 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.8992    0.3662   -0.4071 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1280    0.9310   -0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    0.0328   -0.3326 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1342    0.1637   -1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685   -0.9595   -1.3069 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1656   -0.9358   -2.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4881   -2.1826   -1.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873   -0.8501    0.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2116   -0.4796   -0.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3026   -1.1795    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1128   -2.2087    0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7114   -0.8083   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4720   -0.7522    1.2891 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8188    0.3077    2.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9237   -0.4390    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105    0.2640    0.7929 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8386    0.3791    2.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541   -0.0178    0.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    0.9213   -1.4455 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3737    0.9608   -2.7722 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574    1.7738   -3.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601   -0.1210   -3.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232    0.1098   -1.2538 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.5852    1.2799   -1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6352    2.8426    2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3438    2.4931    4.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7191   -0.8593   -3.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9205   -0.1272   -2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.0866   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723   -1.7908    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7736    0.1782   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1932   -1.6148   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7586    0.3294    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2327    1.3166    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5313   -0.6377    1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6602    1.9680   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0004808 (Niddamycin)


  Mrv1652307012117553D          

120122  0  0  0  0            999 V2000
   -4.2044   -2.7215   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476   -1.4865   -0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607   -0.4714   -0.7217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6685    0.1732   -1.8304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2046   -0.2207   -3.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432   -0.1376   -1.8676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5449   -1.2962   -2.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8153   -1.9201   -3.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8505   -1.7109   -2.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5501   -2.0461   -1.3740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9223   -3.2342   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9787   -0.9462   -0.4780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7478   -1.2461    0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9495   -0.3645    1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4050    0.9898    1.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6594    2.0270    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2316    2.0584    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8234    2.3143    0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1603    1.8270    2.2097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7330    1.7311    3.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071    0.7197    1.9312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8679    1.0282    1.4041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4419    2.4995    1.4609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3608    3.0147    2.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438    2.3608    3.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    0.2696    0.3259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1517    1.0165   -0.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121    0.4762    0.0796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0098    1.2901    0.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.6670    0.9513 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1294    1.4107    1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992    0.3662   -0.4071 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1280    0.9310   -0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    0.0328   -0.3326 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1342    0.1637   -1.4668 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1685   -0.9595   -1.3069 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1656   -0.9358   -2.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4881   -2.1826   -1.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873   -0.8501    0.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2116   -0.4796   -0.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3026   -1.1795    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1128   -2.2087    0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7114   -0.8083   -0.0447 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4720   -0.7522    1.2891 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8188    0.3077    2.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9237   -0.4390    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105    0.2640    0.7929 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8386    0.3791    2.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541   -0.0178    0.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    0.9213   -1.4455 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3737    0.9608   -2.7722 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574    1.7738   -3.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601   -0.1210   -3.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232    0.1098   -1.2538 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0450   -1.2374   -1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1155   -2.9212   -1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744   -2.8277   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7726   -3.5731   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083   -1.0535   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5852    1.2799   -1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409   -0.0193   -3.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7521    0.7574   -2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3855   -0.4525   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5229   -2.5098   -1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6397   -3.9491   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0545   -2.9459   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7442   -3.7288   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1218   -0.8113   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6057    0.0095   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3974   -2.2480    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7880   -0.7470    2.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4926    1.2429    1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2395    2.9905    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6352    2.8426    2.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4193    0.7372    4.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3438    2.4931    4.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8334    1.7150    3.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626    0.1426    2.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7695   -0.0513    1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935    0.7291    2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104    2.5191    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382    3.1328    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1169    4.0627    2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6775   -0.6104    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727   -0.4855    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935   -0.3206    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667    2.0372    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7059    0.6699    2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    1.9783    2.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9108   -0.7415   -0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6988   -0.9885   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252    1.1298   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922   -0.0457   -2.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7191   -0.8593   -3.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7563   -1.8985   -2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9205   -0.1272   -2.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -2.0866   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723   -1.7908    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7736    0.1782   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1932   -1.6148   -0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4260   -1.7165    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7586    0.3294    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9613    0.0536    3.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2327    1.3166    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5313   -0.6377    1.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2140   -1.0724    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9709    0.6464    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347    1.2471    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5489   -0.4558    2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4171    1.3243    2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1046    0.2774    2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602    1.9680   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1159    1.1971   -3.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    2.7392   -3.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314    2.0917   -2.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220   -1.0841   -3.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077   -0.1566   -3.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    0.0466   -4.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552    0.3204   -2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726   -1.7854   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 28 29  1  0  0  0  0
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 32 33  1  0  0  0  0
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 54119  1  6  0  0  0
 55120  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004808

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)O[C@@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])=O)O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C2([H])[H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H65NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-27,29,32-39,44,47-48H,14,16,18-21H2,1-10H3/b12-11-,15-13-/t23-,24-,25+,26-,27-,29-,32-,33-,34+,35-,36-,37-,38-,39-,40-/m0/s1

> <INCHI_KEY>
SSANHLOZXYEHCY-CWENXQOLSA-N

> <FORMULA>
C40H65NO14

> <MOLECULAR_WEIGHT>
783.953

> <EXACT_MASS>
783.440505777

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
85.40754921286168

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,6S)-6-{[(2R,3R,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-{[(4S,5S,6S,9S,11Z,13Z,16S)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.3646026543333334

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.564789030905551

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.679200161936212

> <JCHEM_PKA_STRONGEST_BASIC>
7.195317762619818

> <JCHEM_POLAR_SURFACE_AREA>
196.82

> <JCHEM_REFRACTIVITY>
201.08750000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,6S)-6-{[(2R,3R,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-{[(4S,5S,6S,9S,11Z,13Z,16S)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0004808 (Niddamycin)

     RDKit          3D

120122  0  0  0  0  0  0  0  0999 V2000
   -4.2044   -2.7215   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7476   -1.4865   -0.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9607   -0.4714   -0.7217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6685    0.1732   -1.8304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2046   -0.2207   -3.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432   -0.1376   -1.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5449   -1.2962   -2.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8153   -1.9201   -3.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8505   -1.7109   -2.5237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5501   -2.0461   -1.3740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9223   -3.2342   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9787   -0.9462   -0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7478   -1.2461    0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9495   -0.3645    1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4050    0.9898    1.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6594    2.0270    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2316    2.0584    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8234    2.3143    0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1603    1.8270    2.2097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7330    1.7311    3.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071    0.7197    1.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679    1.0282    1.4041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4419    2.4995    1.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608    3.0147    2.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438    2.3608    3.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    0.2696    0.3259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1517    1.0165   -0.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121    0.4762    0.0796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0098    1.2901    0.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.6670    0.9513 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1294    1.4107    1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992    0.3662   -0.4071 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1280    0.9310   -0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    0.0328   -0.3326 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1342    0.1637   -1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1685   -0.9595   -1.3069 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1656   -0.9358   -2.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4881   -2.1826   -1.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873   -0.8501    0.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2116   -0.4796   -0.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3026   -1.1795    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1128   -2.2087    0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7114   -0.8083   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4720   -0.7522    1.2891 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8188    0.3077    2.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9237   -0.4390    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105    0.2640    0.7929 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8386    0.3791    2.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541   -0.0178    0.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    0.9213   -1.4455 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3737    0.9608   -2.7722 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574    1.7738   -3.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0004808 (Niddamycin)

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      -4.204  -2.721  -0.477  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.748  -1.486  -0.196  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.961  -0.471  -0.722  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.668   0.173  -1.830  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.205  -0.221  -3.114  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.143  -0.138  -1.868  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.545  -1.296  -2.683  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.815  -1.920  -3.491  0.00  0.00           O+0
HETATM    9  O   UNK     0      -7.851  -1.711  -2.524  0.00  0.00           O+0
HETATM   10  C   UNK     0      -8.550  -2.046  -1.374  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.922  -3.234  -0.638  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.979  -0.946  -0.478  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.748  -1.246   0.976  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.950  -0.365   1.940  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.405   0.990   1.760  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.659   2.027   1.438  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.232   2.058   1.203  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.823   2.314   0.037  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.160   1.827   2.210  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.733   1.731   3.638  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.207   0.720   1.931  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.868   1.028   1.404  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.442   2.499   1.461  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.361   3.015   2.848  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.544   2.361   3.851  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.245   0.270   0.326  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.152   1.016  -0.148  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.912   0.476   0.080  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.010   1.290   0.727  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.212   0.667   0.951  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.129   1.411   1.853  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.899   0.366  -0.407  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.128   0.931  -0.316  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.185   0.033  -0.333  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.134   0.164  -1.467  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.168  -0.960  -1.307  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.166  -0.936  -2.421  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.488  -2.183  -1.383  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.887  -0.850   0.023  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.212  -0.480  -0.234  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.303  -1.180   0.226  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.113  -2.209   0.926  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.711  -0.808  -0.045  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.472  -0.752   1.289  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.819   0.308   2.169  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.924  -0.439   1.021  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.210   0.264   0.793  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.839   0.379   2.159  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.854  -0.018   0.874  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.957   0.921  -1.446  0.00  0.00           C+0
HETATM   51  N   UNK     0       1.374   0.961  -2.772  0.00  0.00           N+0
HETATM   52  C   UNK     0       2.457   1.774  -3.118  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.060  -0.121  -3.636  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.323   0.110  -1.254  0.00  0.00           C+0
HETATM   55  O   UNK     0       0.045  -1.237  -1.218  0.00  0.00           O+0
HETATM   56  H   UNK     0      -4.115  -2.921  -1.583  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.174  -2.828  -0.044  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.773  -3.573  -0.057  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.108  -1.054  -1.238  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.585   1.280  -1.869  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.241  -0.019  -3.230  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.752   0.757  -2.128  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.386  -0.453  -0.811  0.00  0.00           H+0
HETATM   64  H   UNK     0      -9.523  -2.510  -1.773  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.640  -3.949  -1.466  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.054  -2.946  -0.053  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.744  -3.729  -0.089  0.00  0.00           H+0
HETATM   68  H   UNK     0     -10.122  -0.811  -0.506  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.606   0.010  -0.813  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.397  -2.248   1.247  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.788  -0.747   2.968  0.00  0.00           H+0
HETATM   72  H   UNK     0     -10.493   1.243   1.960  0.00  0.00           H+0
HETATM   73  H   UNK     0      -9.239   2.990   1.309  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.635   2.843   2.251  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.419   0.737   4.016  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.344   2.493   4.309  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.833   1.715   3.619  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.163   0.143   2.930  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.769  -0.051   1.330  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.193   0.729   2.337  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.410   2.519   1.067  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.038   3.133   0.795  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.117   4.063   2.959  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.678  -0.610   0.822  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.973  -0.486   0.647  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.994  -0.321   1.394  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.867   2.037   1.337  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.706   0.670   2.467  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.522   1.978   2.598  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.911  -0.742  -0.533  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.699  -0.989  -0.426  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.625   1.130  -1.589  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.592  -0.046  -2.421  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.719  -0.859  -3.420  0.00  0.00           H+0
HETATM   95  H   UNK     0       7.756  -1.899  -2.344  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.920  -0.127  -2.324  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.810  -2.087  -2.115  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.872  -1.791   0.613  0.00  0.00           H+0
HETATM   99  H   UNK     0      10.774   0.178  -0.538  0.00  0.00           H+0
HETATM  100  H   UNK     0      11.193  -1.615  -0.677  0.00  0.00           H+0
HETATM  101  H   UNK     0      11.426  -1.716   1.828  0.00  0.00           H+0
HETATM  102  H   UNK     0       9.759   0.329   1.897  0.00  0.00           H+0
HETATM  103  H   UNK     0      10.961   0.054   3.229  0.00  0.00           H+0
HETATM  104  H   UNK     0      11.233   1.317   1.900  0.00  0.00           H+0
HETATM  105  H   UNK     0      13.531  -0.638   1.914  0.00  0.00           H+0
HETATM  106  H   UNK     0      13.214  -1.072   0.139  0.00  0.00           H+0
HETATM  107  H   UNK     0      12.971   0.646   0.788  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.335   1.247   0.306  0.00  0.00           H+0
HETATM  109  H   UNK     0       7.549  -0.456   2.287  0.00  0.00           H+0
HETATM  110  H   UNK     0       7.417   1.324   2.304  0.00  0.00           H+0
HETATM  111  H   UNK     0       6.105   0.277   2.991  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.660   1.968  -1.099  0.00  0.00           H+0
HETATM  113  H   UNK     0       3.116   1.197  -3.819  0.00  0.00           H+0
HETATM  114  H   UNK     0       2.153   2.739  -3.608  0.00  0.00           H+0
HETATM  115  H   UNK     0       3.031   2.092  -2.233  0.00  0.00           H+0
HETATM  116  H   UNK     0       1.422  -1.084  -3.245  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.008  -0.157  -3.949  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.623   0.047  -4.599  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.055   0.320  -2.045  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.473  -1.785  -1.827  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   26   59                                             
CONECT    4    3    5    6   60                                             
CONECT    5    4   61                                                       
CONECT    6    4    7   62   63                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12   64                                             
CONECT   11   10   65   66   67                                             
CONECT   12   10   13   68   69                                             
CONECT   13   12   14   70                                                  
CONECT   14   13   15   71                                                  
CONECT   15   14   16   72                                                  
CONECT   16   15   17   73                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   74                                             
CONECT   20   19   75   76   77                                             
CONECT   21   19   22   78   79                                             
CONECT   22   21   23   26   80                                             
CONECT   23   22   24   81   82                                             
CONECT   24   23   25   83                                                  
CONECT   25   24                                                            
CONECT   26   22   27    3   84                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   54   85                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32   86                                             
CONECT   31   30   87   88   89                                             
CONECT   32   30   33   50   90                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   49   91                                             
CONECT   35   34   36   92   93                                             
CONECT   36   35   37   38   39                                             
CONECT   37   36   94   95   96                                             
CONECT   38   36   97                                                       
CONECT   39   36   40   47   98                                             
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   99  100                                             
CONECT   44   43   45   46  101                                             
CONECT   45   44  102  103  104                                             
CONECT   46   44  105  106  107                                             
CONECT   47   39   48   49  108                                             
CONECT   48   47  109  110  111                                             
CONECT   49   47   34                                                       
CONECT   50   32   51   54  112                                             
CONECT   51   50   52   53                                                  
CONECT   52   51  113  114  115                                             
CONECT   53   51  116  117  118                                             
CONECT   54   50   55   28  119                                             
CONECT   55   54  120                                                       
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    6                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   11                                                            
CONECT   67   11                                                            
CONECT   68   12                                                            
CONECT   69   12                                                            
CONECT   70   13                                                            
CONECT   71   14                                                            
CONECT   72   15                                                            
CONECT   73   16                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   21                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   23                                                            
CONECT   83   24                                                            
CONECT   84   26                                                            
CONECT   85   28                                                            
CONECT   86   30                                                            
CONECT   87   31                                                            
CONECT   88   31                                                            
CONECT   89   31                                                            
CONECT   90   32                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   35                                                            
CONECT   94   37                                                            
CONECT   95   37                                                            
CONECT   96   37                                                            
CONECT   97   38                                                            
CONECT   98   39                                                            
CONECT   99   43                                                            
CONECT  100   43                                                            
CONECT  101   44                                                            
CONECT  102   45                                                            
CONECT  103   45                                                            
CONECT  104   45                                                            
CONECT  105   46                                                            
CONECT  106   46                                                            
CONECT  107   46                                                            
CONECT  108   47                                                            
CONECT  109   48                                                            
CONECT  110   48                                                            
CONECT  111   48                                                            
CONECT  112   50                                                            
CONECT  113   52                                                            
CONECT  114   52                                                            
CONECT  115   52                                                            
CONECT  116   53                                                            
CONECT  117   53                                                            
CONECT  118   53                                                            
CONECT  119   54                                                            
CONECT  120   55                                                            
MASTER        0    0    0    0    0    0    0    0  120    0  244    0
END
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3D PDB for NP0004808 (Niddamycin)

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SMILES for NP0004808 (Niddamycin)
[H]O[C@@]1([H])[C@]([H])(O[C@]2([H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C(=O)O[C@@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])=O)O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C2([H])[H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0004808 (Niddamycin)
InChI=1S/C40H65NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-27,29,32-39,44,47-48H,14,16,18-21H2,1-10H3/b12-11-,15-13-/t23-,24-,25+,26-,27-,29-,32-,33-,34+,35-,36-,37-,38-,39-,40-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
6-{[4-(dimethylamino)-5-hydroxy-6-{[(11Z,13Z)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoic acidGenerator
Chemical FormulaC40H65NO14
Average Mass783.9530 Da
Monoisotopic Mass783.44051 Da
IUPAC Name(2S,3S,4S,6S)-6-{[(2R,3R,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-{[(4S,5S,6S,9S,11Z,13Z,16S)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate
Traditional Name(2S,3S,4S,6S)-6-{[(2R,3R,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-{[(4S,5S,6S,9S,11Z,13Z,16S)-4-hydroxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate
CAS Registry NumberNot Available
SMILES
COC1C(O)CC(=O)OC(C)C\C=C/C=C\C(=O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(C1O)N(C)C
InChI Identifier
InChI=1S/C40H65NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-27,29,32-39,44,47-48H,14,16,18-21H2,1-10H3/b12-11-,15-13-
InChI KeySSANHLOZXYEHCY-CWENXQOLSA-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
Bacterium; sewage; soilNPAtlas
Streptomyces caelestisLOTUS Database
Streptomyces djakartensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentAminoglycosides  
Alternative Parents
Substituents
  • Aminoglycoside core
    • 

  • Macrolide
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Fatty acid ester
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Fatty acyl
    • 

  • Oxane
    • 

  • Alpha-hydrogen aldehyde
    • 

  • Tertiary alcohol
    • 

  • 1,2-aminoalcohol
    • 

  • Amino acid or derivatives
    • 

  • Carboxylic acid ester
    • 

  • Ketone
    • 

  • Lactone
    • 

  • Cyclic ketone
    • 

  • Tertiary aliphatic amine
    • 

  • Tertiary amine
    • 

  • Secondary alcohol
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Acetal
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • Organic nitrogen compound
    • 

  • Amine
    • 

  • Organonitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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
logP3.04ALOGPS
logP3.36ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)12.68ChemAxon
pKa (Strongest Basic)7.2ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area196.82 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity201.09 m³·mol⁻¹ChemAxon
Polarizability85.41 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA020439  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10445096  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23277744  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. HUBER G, WALLHAEUSSER KH, FRIES L, STEIGLER A, WEIDENMUELLER HL: [Niddamycin, a new macrolide antibiotic]. Arzneimittelforschung. 1962 Dec;12:1191-5. [PubMed:13955393  ]