Np mrd loader

Showing NP-Card for Aurantimycin A (NP0022404)

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Record Information
Version1.0
Created at2021-01-06 07:35:29 UTC
Updated at2021-07-15 17:38:57 UTC
NP-MRD IDNP0022404
Secondary Accession NumbersNone
Natural Product Identification
Common NameAurantimycin A
Provided ByNPAtlasNPAtlas Logo
Description Aurantimycin A is found in Streptomyces aurantiacus JA 4570. It was first documented in 1995 (PMID: 7706121). Based on a literature review a small amount of articles have been published on Aurantimycin (PMID: 33649145) (PMID: 31296881) (PMID: 30648305) (PMID: 27655321).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0022404 (Aurantimycin A)


  Mrv1652307042108073D          

124127  0  0  0  0            999 V2000
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   -5.7643    3.2772   -0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0022404 (Aurantimycin A)

     RDKit          3D

124127  0  0  0  0  0  0  0  0999 V2000
   -4.9633   -5.4773   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117   -4.5174   -0.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173   -3.4794    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237   -2.4719    0.2468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8955   -1.3741    1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359   -1.6906    2.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475   -0.0879    1.0659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837    0.1640    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8098    0.5802    1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8672   -0.1500    1.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1055    3.0897    4.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068    3.0629    3.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1662    2.9433    1.9243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7461    3.2459    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7643    3.2772   -0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4877    3.5027    0.0190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521    3.8585   -1.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830    3.4623    0.6184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6743    4.8770    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979    2.7593   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    3.4450   -0.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871    1.5915   -0.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512    0.7023   -1.8375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9379    1.2147   -3.1700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1509    2.3216   -3.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253    0.1464   -4.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9437    2.5089   -1.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3822    0.1910   -1.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054   -0.1593    1.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838   -0.8444    1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5264    0.2213    1.3697 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9343   -0.2100    1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5006   -1.2118    2.1248 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8545   -2.5613    2.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5317   -0.6892    3.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2438    1.2451    0.2593 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3346    2.2948    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0133    1.8150    0.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232   -1.0326   -2.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -0.3724   -3.8192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446   -2.4052   -2.9260 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -2.9742   -4.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   -4.1649   -4.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9288   -3.8213   -2.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3333   -0.9476    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5030   -1.5573    2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034    0.7384    2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6108    0.6862    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0022404 (Aurantimycin A)


  Mrv1652307042108073D          

124127  0  0  0  0            999 V2000
   -4.9633   -5.4773   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117   -4.5174   -0.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173   -3.4794    0.6521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9237   -2.4719    0.2468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8955   -1.3741    1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359   -1.6906    2.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475   -0.0879    1.0659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837    0.1640    0.3725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8098    0.5802    1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8672   -0.1500    1.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9048    1.6780    2.0705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7615    1.6369    3.1921 N   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9319    1.8242    4.3574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1055    3.0897    4.3190 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2068    3.0629    3.0452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1662    2.9433    1.9243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7461    3.2459    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7643    3.2772   -0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4877    3.5027    0.0190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521    3.8585   -1.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830    3.4623    0.6184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6743    4.8770    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979    2.7593   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    3.4450   -0.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871    1.5915   -0.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512    0.7023   -1.8375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9379    1.2147   -3.1700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1509    2.3216   -3.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253    0.1464   -4.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -0.1093   -1.7033 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8657    0.7730   -1.4555 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060    0.6860   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611   -0.1672    0.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480    1.5560    0.0002 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4791    2.2966    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    2.5089   -1.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0620    0.8080    0.1147 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3822    0.1910   -1.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054   -0.1593    1.2531 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4838   -0.8444    1.2574 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5264    0.2213    1.3697 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9343   -0.2100    1.2030 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5006   -1.2118    2.1248 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8545   -2.5613    2.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5317   -0.6892    3.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2438    1.2451    0.2593 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3346    2.2948    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0133    1.8150    0.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232   -1.0326   -2.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -0.3724   -3.8192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446   -2.4052   -2.9260 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -2.9742   -4.0863 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1117   -4.1649   -4.4841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5954   -4.0765   -4.2326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9288   -3.8213   -2.7688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6483   -3.4061   -2.1066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6482   -3.2296   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -3.0741   -0.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -3.1990    0.2674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5565   -3.9563    1.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9782   -5.0263   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7471   -5.9712    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381   -6.2551   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7789   -3.9174    1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0128   -3.0433    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431   -2.0675   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    0.7290    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058    0.8721   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9098   -0.8023   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4493    2.4280    3.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384    0.9417    4.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5788    1.8963    5.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4386    3.0932    5.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7772    3.9536    4.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277    2.1970    3.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168    4.0468    3.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9743    3.7268    2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574    4.3866   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141    2.9999    1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175    4.9123    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    5.5231    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916    5.3332   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726   -0.0669   -1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9549    1.7147   -2.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    3.1137   -4.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985    2.8914   -3.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361    2.0118   -4.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155   -0.8825   -3.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222    0.1912   -4.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259    0.2918   -5.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153   -0.6400   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504    1.4732   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    1.7680    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278    2.3471    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    3.3050    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    2.0839   -1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895    0.8289   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0368    0.4284    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333   -0.9476    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5844   -1.3389    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5030   -1.5573    2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4034    0.7384    2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6108    0.6862    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0330   -0.5813    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5981   -1.3920    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2913   -2.7274    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2594   -2.7601    3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6379   -3.3877    2.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208   -0.6271    3.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0839    0.2665    3.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1151   -1.4262    4.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2648    0.6819   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9093    3.1700   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1405    1.8975   -0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6922    2.6073    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -2.2970   -4.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -5.0887   -4.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -4.2546   -5.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986   -3.3108   -4.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0172   -5.0468   -4.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60124  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022404

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON1C(=O)[C@@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N(O[H])C(=O)[C@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@@]([H])(N([H])C(=O)[C@@](O[H])(C([H])([H])[H])[C@@]2(O[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]([H])(OC(=O)[C@@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H64N8O14/c1-20(2)17-24-13-14-38(55,60-23(24)6)37(7,54)36(53)42-29-30(21(3)4)59-35(52)22(5)45(56)32(49)25-11-9-15-40-43(25)28(47)18-39-31(48)27(19-58-8)46(57)33(50)26-12-10-16-41-44(26)34(29)51/h20-27,29-30,40-41,54-57H,9-19H2,1-8H3,(H,39,48)(H,42,53)/t22-,23+,24+,25+,26-,27+,29+,30+,37+,38+/m1/s1

> <INCHI_KEY>
JSVPJXYQXDNLRD-NSCUIBACSA-N

> <FORMULA>
C38H64N8O14

> <MOLECULAR_WEIGHT>
856.972

> <EXACT_MASS>
856.454198773

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
87.44628072685084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(6S,9R,16S,17S,20R,23S)-7,21-dihydroxy-6-(methoxymethyl)-20-methyl-2,5,8,15,19,22-hexaoxo-17-(propan-2-yl)-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0^{9,14}]heptacosan-16-yl]-2-hydroxy-2-[(2S,5S,6S)-2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propanamide

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-1.3174090943333334

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.880962227796099

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.27693038728982

> <JCHEM_PKA_STRONGEST_BASIC>
4.135796902304277

> <JCHEM_POLAR_SURFACE_AREA>
289.18

> <JCHEM_REFRACTIVITY>
229.66740000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(6S,9R,16S,17S,20R,23S)-7,21-dihydroxy-17-isopropyl-6-(methoxymethyl)-20-methyl-2,5,8,15,19,22-hexaoxo-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0^{9,14}]heptacosan-16-yl]-2-hydroxy-2-[(2S,5S,6S)-2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0022404 (Aurantimycin A)

     RDKit          3D

124127  0  0  0  0  0  0  0  0999 V2000
   -4.9633   -5.4773   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117   -4.5174   -0.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0173   -3.4794    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9237   -2.4719    0.2468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8955   -1.3741    1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359   -1.6906    2.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475   -0.0879    1.0659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6837    0.1640    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8098    0.5802    1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8672   -0.1500    1.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9048    1.6780    2.0705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7615    1.6369    3.1921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9319    1.8242    4.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1055    3.0897    4.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2068    3.0629    3.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1662    2.9433    1.9243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7461    3.2459    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7643    3.2772   -0.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4877    3.5027    0.0190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521    3.8585   -1.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1830    3.4623    0.6184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6743    4.8770    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979    2.7593   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    3.4450   -0.5061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871    1.5915   -0.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512    0.7023   -1.8375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9379    1.2147   -3.1700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1509    2.3216   -3.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253    0.1464   -4.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2935   -0.1093   -1.7033 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8657    0.7730   -1.4555 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060    0.6860   -0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2611   -0.1672    0.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480    1.5560    0.0002 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4791    2.2966    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    2.5089   -1.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0022404 (Aurantimycin A)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.963  -5.477  -0.002  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.012  -4.517  -0.270  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.017  -3.479   0.652  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.924  -2.472   0.247  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.896  -1.374   1.285  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.336  -1.691   2.379  0.00  0.00           O+0
HETATM    7  N   UNK     0      -3.447  -0.088   1.066  0.00  0.00           N+0
HETATM    8  C   UNK     0      -4.684   0.164   0.373  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.810   0.580   1.205  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.867  -0.150   1.147  0.00  0.00           O+0
HETATM   11  N   UNK     0      -5.905   1.678   2.071  0.00  0.00           N+0
HETATM   12  N   UNK     0      -6.761   1.637   3.192  0.00  0.00           N+0
HETATM   13  C   UNK     0      -5.932   1.824   4.357  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.106   3.090   4.319  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.207   3.063   3.045  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.166   2.943   1.924  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.746   3.246   0.574  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.764   3.277  -0.252  0.00  0.00           O+0
HETATM   19  N   UNK     0      -3.488   3.503   0.019  0.00  0.00           N+0
HETATM   20  O   UNK     0      -3.452   3.858  -1.316  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.183   3.462   0.618  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.674   4.877   0.789  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.198   2.759  -0.337  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.157   3.445  -0.506  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.587   1.591  -0.806  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.551   0.702  -1.837  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.938   1.215  -3.170  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.151   2.322  -3.769  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.325   0.146  -4.167  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.294  -0.109  -1.703  0.00  0.00           C+0
HETATM   31  N   UNK     0       0.866   0.773  -1.456  0.00  0.00           N+0
HETATM   32  C   UNK     0       1.606   0.686  -0.261  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.261  -0.167   0.591  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.748   1.556   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.479   2.297   1.291  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.944   2.509  -1.002  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.062   0.808   0.115  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.382   0.191  -1.081  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.105  -0.159   1.253  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.484  -0.844   1.257  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.526   0.221   1.370  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.934  -0.210   1.203  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.501  -1.212   2.125  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.854  -2.561   2.128  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.532  -0.689   3.578  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.244   1.245   0.259  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.335   2.295   0.198  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.013   1.815   0.427  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.023  -1.033  -2.793  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.453  -0.372  -3.819  0.00  0.00           O+0
HETATM   51  N   UNK     0      -0.045  -2.405  -2.926  0.00  0.00           N+0
HETATM   52  N   UNK     0       0.595  -2.974  -4.086  0.00  0.00           N+0
HETATM   53  C   UNK     0      -0.112  -4.165  -4.484  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.595  -4.077  -4.233  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.929  -3.821  -2.769  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.648  -3.406  -2.107  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.648  -3.230  -0.672  0.00  0.00           C+0
HETATM   58  O   UNK     0       0.537  -3.074  -0.173  0.00  0.00           O+0
HETATM   59  N   UNK     0      -1.679  -3.199   0.267  0.00  0.00           N+0
HETATM   60  O   UNK     0      -1.557  -3.956   1.425  0.00  0.00           O+0
HETATM   61  H   UNK     0      -5.978  -5.026  -0.023  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.747  -5.971   0.958  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.938  -6.255  -0.791  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.779  -3.917   1.645  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.013  -3.043   0.668  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.243  -2.067  -0.698  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.894   0.729   1.447  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.506   0.872  -0.491  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.910  -0.802  -0.164  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.449   2.428   3.075  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.238   0.942   4.395  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.579   1.896   5.252  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.439   3.093   5.176  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.777   3.954   4.302  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.528   2.197   3.199  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.717   4.047   3.053  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.974   3.727   2.165  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.257   4.387  -1.546  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.114   3.000   1.598  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.918   4.912   1.609  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.522   5.523   1.161  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.292   5.333  -0.124  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.373  -0.067  -1.601  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.955   1.715  -2.938  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.821   3.114  -4.238  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.499   2.891  -3.118  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.536   2.012  -4.670  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.216  -0.883  -3.779  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.422   0.191  -4.453  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.826   0.292  -5.169  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.415  -0.640  -0.715  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.150   1.473  -2.167  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.683   1.768   1.867  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.428   2.347   1.863  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.106   3.305   1.027  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.037   2.084  -1.867  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.590   0.829  -1.778  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.037   0.428   2.193  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.333  -0.948   1.231  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.584  -1.339   0.271  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.503  -1.557   2.115  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.403   0.738   2.356  0.00  0.00           H+0
HETATM  103  H   UNK     0       8.611   0.686   1.220  0.00  0.00           H+0
HETATM  104  H   UNK     0       8.033  -0.581   0.141  0.00  0.00           H+0
HETATM  105  H   UNK     0       9.598  -1.392   1.901  0.00  0.00           H+0
HETATM  106  H   UNK     0       7.291  -2.727   1.196  0.00  0.00           H+0
HETATM  107  H   UNK     0       7.259  -2.760   3.037  0.00  0.00           H+0
HETATM  108  H   UNK     0       8.638  -3.388   2.116  0.00  0.00           H+0
HETATM  109  H   UNK     0       7.521  -0.627   3.986  0.00  0.00           H+0
HETATM  110  H   UNK     0       9.084   0.267   3.540  0.00  0.00           H+0
HETATM  111  H   UNK     0       9.115  -1.426   4.168  0.00  0.00           H+0
HETATM  112  H   UNK     0       6.265   0.682  -0.689  0.00  0.00           H+0
HETATM  113  H   UNK     0       6.909   3.170  -0.347  0.00  0.00           H+0
HETATM  114  H   UNK     0       8.140   1.898  -0.443  0.00  0.00           H+0
HETATM  115  H   UNK     0       7.692   2.607   1.198  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.678  -2.297  -4.846  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.352  -5.089  -4.082  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.000  -4.255  -5.596  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.999  -3.311  -4.910  0.00  0.00           H+0
HETATM  120  H   UNK     0      -2.017  -5.047  -4.590  0.00  0.00           H+0
HETATM  121  H   UNK     0      -2.626  -2.980  -2.768  0.00  0.00           H+0
HETATM  122  H   UNK     0      -2.328  -4.777  -2.376  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.009  -4.381  -2.208  0.00  0.00           H+0
HETATM  124  H   UNK     0      -1.922  -4.849   1.303  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   64   65                                             
CONECT    4    3    5   59   66                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   67                                                  
CONECT    8    7    9   68   69                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13   70                                                  
CONECT   13   12   14   71   72                                             
CONECT   14   13   15   73   74                                             
CONECT   15   14   16   75   76                                             
CONECT   16   15   17   11   77                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19   78                                                       
CONECT   21   19   22   23   79                                             
CONECT   22   21   80   81   82                                             
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   30   83                                             
CONECT   27   26   28   29   84                                             
CONECT   28   27   85   86   87                                             
CONECT   29   27   88   89   90                                             
CONECT   30   26   31   49   91                                             
CONECT   31   30   32   92                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36   37                                             
CONECT   35   34   93   94   95                                             
CONECT   36   34   96                                                       
CONECT   37   34   38   39   48                                             
CONECT   38   37   97                                                       
CONECT   39   37   40   98   99                                             
CONECT   40   39   41  100  101                                             
CONECT   41   40   42   46  102                                             
CONECT   42   41   43  103  104                                             
CONECT   43   42   44   45  105                                             
CONECT   44   43  106  107  108                                             
CONECT   45   43  109  110  111                                             
CONECT   46   41   47   48  112                                             
CONECT   47   46  113  114  115                                             
CONECT   48   46   37                                                       
CONECT   49   30   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   56                                                  
CONECT   52   51   53  116                                                  
CONECT   53   52   54  117  118                                             
CONECT   54   53   55  119  120                                             
CONECT   55   54   56  121  122                                             
CONECT   56   55   57   51  123                                             
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60    4                                                  
CONECT   60   59  124                                                       
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    3                                                            
CONECT   65    3                                                            
CONECT   66    4                                                            
CONECT   67    7                                                            
CONECT   68    8                                                            
CONECT   69    8                                                            
CONECT   70   12                                                            
CONECT   71   13                                                            
CONECT   72   13                                                            
CONECT   73   14                                                            
CONECT   74   14                                                            
CONECT   75   15                                                            
CONECT   76   15                                                            
CONECT   77   16                                                            
CONECT   78   20                                                            
CONECT   79   21                                                            
CONECT   80   22                                                            
CONECT   81   22                                                            
CONECT   82   22                                                            
CONECT   83   26                                                            
CONECT   84   27                                                            
CONECT   85   28                                                            
CONECT   86   28                                                            
CONECT   87   28                                                            
CONECT   88   29                                                            
CONECT   89   29                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   31                                                            
CONECT   93   35                                                            
CONECT   94   35                                                            
CONECT   95   35                                                            
CONECT   96   36                                                            
CONECT   97   38                                                            
CONECT   98   39                                                            
CONECT   99   39                                                            
CONECT  100   40                                                            
CONECT  101   40                                                            
CONECT  102   41                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   44                                                            
CONECT  107   44                                                            
CONECT  108   44                                                            
CONECT  109   45                                                            
CONECT  110   45                                                            
CONECT  111   45                                                            
CONECT  112   46                                                            
CONECT  113   47                                                            
CONECT  114   47                                                            
CONECT  115   47                                                            
CONECT  116   52                                                            
CONECT  117   53                                                            
CONECT  118   53                                                            
CONECT  119   54                                                            
CONECT  120   54                                                            
CONECT  121   55                                                            
CONECT  122   55                                                            
CONECT  123   56                                                            
CONECT  124   60                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  254    0
END
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3D PDB for NP0022404 (Aurantimycin A)

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SMILES for NP0022404 (Aurantimycin A)
[H]ON1C(=O)[C@@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N(O[H])C(=O)[C@]2([H])N(N([H])C([H])([H])C([H])([H])C2([H])[H])C(=O)[C@@]([H])(N([H])C(=O)[C@@](O[H])(C([H])([H])[H])[C@@]2(O[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]([H])(OC(=O)[C@@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])OC([H])([H])[H]
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INCHI for NP0022404 (Aurantimycin A)
InChI=1S/C38H64N8O14/c1-20(2)17-24-13-14-38(55,60-23(24)6)37(7,54)36(53)42-29-30(21(3)4)59-35(52)22(5)45(56)32(49)25-11-9-15-40-43(25)28(47)18-39-31(48)27(19-58-8)46(57)33(50)26-12-10-16-41-44(26)34(29)51/h20-27,29-30,40-41,54-57H,9-19H2,1-8H3,(H,39,48)(H,42,53)/t22-,23+,24+,25+,26-,27+,29+,30+,37+,38+/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC38H64N8O14
Average Mass856.9720 Da
Monoisotopic Mass856.45420 Da
IUPAC Name(2R)-N-[(6S,9R,16S,17S,20R,23S)-7,21-dihydroxy-6-(methoxymethyl)-20-methyl-2,5,8,15,19,22-hexaoxo-17-(propan-2-yl)-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0^{9,14}]heptacosan-16-yl]-2-hydroxy-2-[(2S,5S,6S)-2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propanamide
Traditional Name(2R)-N-[(6S,9R,16S,17S,20R,23S)-7,21-dihydroxy-17-isopropyl-6-(methoxymethyl)-20-methyl-2,5,8,15,19,22-hexaoxo-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0^{9,14}]heptacosan-16-yl]-2-hydroxy-2-[(2S,5S,6S)-2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propanamide
CAS Registry NumberNot Available
SMILES
COC[C@@H]1N(O)C(=O)[C@H]2CCCNN2C(=O)[C@@H](NC(=O)[C@](C)(O)[C@]2(O)CC[C@@H](CC(C)C)[C@H](C)O2)[C@@H](OC(=O)[C@@H](C)N(O)C(=O)[C@@H]2CCCNN2C(=O)CNC1=O)C(C)C
InChI Identifier
InChI=1S/C38H64N8O14/c1-20(2)17-24-13-14-38(55,60-23(24)6)37(7,54)36(53)42-29-30(21(3)4)59-35(52)22(5)45(56)32(49)25-11-9-15-40-43(25)28(47)18-39-31(48)27(19-58-8)46(57)33(50)26-12-10-16-41-44(26)34(29)51/h20-27,29-30,40-41,54-57H,9-19H2,1-8H3,(H,39,48)(H,42,53)/t22-,23+,24+,25+,26-,27+,29+,30+,37+,38+/m1/s1
InChI KeyJSVPJXYQXDNLRD-NSCUIBACSA-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 aurantiacus JA 4570NPAtlas
Species Where Detected
Species NameSourceReference
Streptomyces aurantiacus IMET 43917KNApSAcK Database
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.06ALOGPS
logP-1.3ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)7.28ChemAxon
pKa (Strongest Basic)4.14ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area289.18 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity229.67 m³·mol⁻¹ChemAxon
Polarizability87.45 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA019300  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00016450  
Chemspider ID8277625  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10102093  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Grafe U, Schlegel R, Ritzau M, Ihn W, Dornberger K, Stengel C, Fleck WF, Gutsche W, Hartl A, Paulus EF: Aurantimycins, new depsipeptide antibiotics from Streptomyces aurantiacus IMET 43917. Production, isolation, structure elucidation, and biological activity. J Antibiot (Tokyo). 1995 Feb;48(2):119-25. doi: 10.7164/antibiotics.48.119. [PubMed:7706121  ] 
  2. Hauf S, Engelgeh T, Halbedel S: Elements in the LftR Repressor Operator Interface Contributing to Regulation of Aurantimycin Resistance in Listeria monocytogenes. J Bacteriol. 2021 Apr 21;203(10). pii: JB.00503-20. doi: 10.1128/JB.00503-20. Print 2021 Apr 21. [PubMed:33649145  ] 
  3. Hauf S, Moller L, Fuchs S, Halbedel S: PadR-type repressors controlling production of a non-canonical FtsW/RodA homologue and other trans-membrane proteins. Sci Rep. 2019 Jul 11;9(1):10023. doi: 10.1038/s41598-019-46347-w. [PubMed:31296881  ] 
  4. Hauf S, Herrmann J, Miethke M, Gibhardt J, Commichau FM, Muller R, Fuchs S, Halbedel S: Aurantimycin resistance genes contribute to survival of Listeria monocytogenes during life in the environment. Mol Microbiol. 2019 Apr;111(4):1009-1024. doi: 10.1111/mmi.14205. Epub 2019 Feb 27. [PubMed:30648305  ] 
  5. Zhao H, Wang L, Wan D, Qi J, Gong R, Deng Z, Chen W: Characterization of the aurantimycin biosynthetic gene cluster and enhancing its production by manipulating two pathway-specific activators in Streptomyces aurantiacus JA 4570. Microb Cell Fact. 2016 Sep 21;15(1):160. doi: 10.1186/s12934-016-0559-7. [PubMed:27655321  ]