NP-MRD: Showing NP-Card for Arimetamycin A (NP0012102)

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Record Information

Version

2.0

Created at

2021-01-05 21:35:19 UTC

Updated at

2021-07-15 17:10:50 UTC

NP-MRD ID

NP0012102

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Arimetamycin A

Provided By

NPAtlas

Description

Arimetamycin A is found in Unknown-fungus sp. Arimetamycin A was first documented in 2013 (PMID: 24038656). Based on a literature review very few articles have been published on (2S,3S,4R)-4-{[(2S,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-2,5,7-trihydroxy-3,9-dimethoxy-2-methyl-1,2,3,4,6,11-hexahydrotetracene-1,6,11-trione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121583D          

106111  0  0  0  0            999 V2000
   11.1418   -0.5738    2.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6749   -1.7479    2.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4946   -1.8394    1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1237   -3.0610    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9509   -3.1425    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5677   -4.3462   -0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265   -2.0436   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5092   -0.8523    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6850   -0.7486    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288    0.2867    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9537    1.3924    0.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981    0.1946   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796    1.2932   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292    1.2306   -1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649    0.0369   -2.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425   -1.1090   -1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -2.2665   -2.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0127   -1.0076   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807   -2.1669   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063   -3.2730   -1.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    0.0266   -2.7907 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7786    0.4332   -1.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944   -0.5465   -1.6859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2680   -0.7722   -0.1977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3763    0.0704    0.4516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9761    1.5276    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139   -0.1550    1.8633 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0385    0.3755    2.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -1.5693    2.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303   -0.1967   -0.1350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4729   -0.9677    0.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617   -0.4373    1.1113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8737   -1.2774    0.8884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8905   -0.9293    1.9679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4398   -1.6036    3.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0890   -1.4972    1.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9485    0.5557    2.2332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3873    1.3292    1.0965 N   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7303    0.9185    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6452    2.7083    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5946    0.9051    2.7391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0261    2.2283    2.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6048   -0.0459    2.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869   -0.7953   -1.5207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4010   -2.2818   -1.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481   -0.1393   -2.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    1.1784   -3.7674 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1185    1.1247   -4.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799    1.0482   -5.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    2.4787   -2.9767 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4101    2.9331   -2.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    3.4340   -3.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5573    2.4018   -1.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    3.2658   -0.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2526   -0.6001    2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9343    0.3493    2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7120   -0.4655    3.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7886   -3.8911    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1609   -5.1453   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9554    0.1940    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    2.2750   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -3.1640   -2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -0.9503   -3.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619   -1.4331   -2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743   -0.3933    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379   -1.8202    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977    1.5619    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157    2.1362    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275    1.8258   -0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706   -0.3457    2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369    0.4385    3.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249    1.3877    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764   -1.9356    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664   -2.2180    1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248   -1.5731    3.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284    0.8200   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796    0.5292    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2834   -1.1757   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5610   -2.3552    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5907   -0.8879    4.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1476   -2.4519    3.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254   -2.0351    3.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7470   -1.5386    2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6930    0.7254    3.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4443    0.8955    1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7374    0.0501    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0807    1.7854    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9504    3.4425    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6562    3.0738    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7509    2.7004    2.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6458    0.9063    3.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561    2.3909    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4385    3.1025    2.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9535    2.1895    2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -0.5160   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675   -2.6958   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -2.6803   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043   -2.7449   -2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362    1.1454   -4.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929    0.1404   -6.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824    1.0520   -6.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    1.9714   -6.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712    3.2873   -1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298    3.8154   -3.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841    2.1493   -3.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704    3.4379   -3.4969 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
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 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 21 47  1  0  0  0  0
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  9  3  1  0  0  0  0
 18 12  1  0  0  0  0
 46 23  1  0  0  0  0
 19  7  1  0  0  0  0
 43 32  1  0  0  0  0
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 52106  1  0  0  0  0
M  END

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
   11.1418   -0.5738    2.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6749   -1.7479    2.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4946   -1.8394    1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1237   -3.0610    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9509   -3.1425    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5677   -4.3462   -0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265   -2.0436   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5092   -0.8523    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6850   -0.7486    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288    0.2867    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9537    1.3924    0.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5796    1.2932   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292    1.2306   -1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649    0.0369   -2.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425   -1.1090   -1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -2.2665   -2.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0127   -1.0076   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807   -2.1669   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063   -3.2730   -1.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    0.0266   -2.7907 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7786    0.4332   -1.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944   -0.5465   -1.6859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2680   -0.7722   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763    0.0704    0.4516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9761    1.5276    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139   -0.1550    1.8633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    0.3755    2.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -1.5693    2.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303   -0.1967   -0.1350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4729   -0.9677    0.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6617   -0.4373    1.1113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8737   -1.2774    0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8905   -0.9293    1.9679 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121583D          

106111  0  0  0  0            999 V2000
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    1.0362    1.1454   -4.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8824    1.0520   -6.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    1.9714   -6.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712    3.2873   -1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298    3.8154   -3.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841    2.1493   -3.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704    3.4379   -3.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9  3  1  0  0  0  0
 18 12  1  0  0  0  0
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 53 14  1  0  0  0  0
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  1 56  1  0  0  0  0
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  4 58  1  0  0  0  0
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 52106  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012102

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(O[H])C4=C(C([H])=C3C(=O)C2=C([H])C(OC([H])([H])[H])=C1[H])C(=O)[C@](O[H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]4([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C2([H])[H])[C@](N(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H52N2O13/c1-17-33(40(6)7)38(4,47)16-25(51-17)54-35-18(2)52-24(15-37(35,3)41(8)9)53-32-28-22(34(46)39(5,48)36(32)50-11)14-21-27(31(28)45)30(44)26-20(29(21)43)12-19(49-10)13-23(26)42/h12-14,17-18,24-25,32-33,35-36,42,45,47-48H,15-16H2,1-11H3/t17-,18-,24-,25-,32+,33+,35+,36-,37-,38-,39+/m0/s1

> <INCHI_KEY>
ORGPJBCXHIHCRV-YYNSTCJCSA-N

> <FORMULA>
C39H52N2O13

> <MOLECULAR_WEIGHT>
756.846

> <EXACT_MASS>
756.346939742

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
80.09079228409396

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R)-4-{[(2S,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-2,5,7-trihydroxy-3,9-dimethoxy-2-methyl-1,2,3,4,6,11-hexahydrotetracene-1,6,11-trione

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.639039998683544

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.3192690243737

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.01498112729921

> <JCHEM_PKA_STRONGEST_BASIC>
9.129856579376558

> <JCHEM_POLAR_SURFACE_AREA>
193.98999999999998

> <JCHEM_REFRACTIVITY>
194.8182

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R)-4-{[(2S,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-2,5,7-trihydroxy-3,9-dimethoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
   11.1418   -0.5738    2.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6749   -1.7479    2.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4946   -1.8394    1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1237   -3.0610    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9509   -3.1425    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5677   -4.3462   -0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265   -2.0436   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5092   -0.8523    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6850   -0.7486    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288    0.2867    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9537    1.3924    0.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981    0.1946   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796    1.2932   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292    1.2306   -1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649    0.0369   -2.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425   -1.1090   -1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -2.2665   -2.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0127   -1.0076   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807   -2.1669   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063   -3.2730   -1.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    0.0266   -2.7907 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7786    0.4332   -1.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944   -0.5465   -1.6859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2680   -0.7722   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763    0.0704    0.4516 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.0385    0.3755    2.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8737   -1.2774    0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8905   -0.9293    1.9679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4398   -1.6036    3.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0890   -1.4972    1.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9485    0.5557    2.2332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3873    1.3292    1.0965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7303    0.9185    0.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6452    2.7083    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5946    0.9051    2.7391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0261    2.2283    2.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6048   -0.0459    2.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869   -0.7953   -1.5207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4010   -2.2818   -1.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481   -0.1393   -2.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    1.1784   -3.7674 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1185    1.1247   -4.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8799    1.0482   -5.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139    2.4787   -2.9767 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4101    2.9331   -2.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    3.4340   -3.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5573    2.4018   -1.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    3.2658   -0.8271 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2526   -0.6001    2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9343    0.3493    2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7120   -0.4655    3.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7886   -3.8911    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1609   -5.1453   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9554    0.1940    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    2.2750   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -3.1640   -2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -0.9503   -3.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619   -1.4331   -2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743   -0.3933    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379   -1.8202    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977    1.5619    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157    2.1362    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275    1.8258   -0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706   -0.3457    2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2369    0.4385    3.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1249    1.3877    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764   -1.9356    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7796    0.5292    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5610   -2.3552    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6458    0.9063    3.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8561    2.3909    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9535    2.1895    2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084   -0.5160   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5675   -2.6958   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -2.6803   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8824    1.0520   -6.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    1.9714   -6.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712    3.2873   -1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298    3.8154   -3.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841    2.1493   -3.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704    3.4379   -3.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  1
 27 28  1  0
 27 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  6
 34 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 37 41  1  0
 41 42  1  0
 41 43  1  0
 30 44  1  0
 44 45  1  0
 44 46  1  0
 21 47  1  0
 47 48  1  0
 48 49  1  0
 47 50  1  0
 50 51  1  0
 50 52  1  6
 50 53  1  0
 53 54  2  0
  9  3  1  0
 18 12  1  0
 46 23  1  0
 19  7  1  0
 43 32  1  0
 53 14  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  4 58  1  0
  6 59  1  0
  9 60  1  0
 13 61  1  0
 17 62  1  0
 21 63  1  6
 23 64  1  6
 24 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  6
 32 77  1  6
 33 78  1  0
 33 79  1  0
 35 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  1
 39 85  1  0
 39 86  1  0
 39 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  1
 42 92  1  0
 42 93  1  0
 42 94  1  0
 44 95  1  6
 45 96  1  0
 45 97  1  0
 45 98  1  0
 47 99  1  6
 49100  1  0
 49101  1  0
 49102  1  0
 51103  1  0
 51104  1  0
 51105  1  0
 52106  1  0
M  END

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      11.142  -0.574   2.696  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.675  -1.748   2.076  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.495  -1.839   1.347  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.124  -3.061   0.773  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.951  -3.143   0.051  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.568  -4.346  -0.525  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.127  -2.044  -0.122  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.509  -0.852   0.449  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.685  -0.749   1.179  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.629   0.287   0.242  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.954   1.392   0.755  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.398   0.195  -0.529  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.580   1.293  -0.724  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.429   1.231  -1.448  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.065   0.037  -2.005  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.842  -1.109  -1.850  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.420  -2.267  -2.433  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.013  -1.008  -1.104  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.881  -2.167  -0.909  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.606  -3.273  -1.388  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.778   0.027  -2.791  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.779   0.433  -1.888  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.194  -0.547  -1.686  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.268  -0.772  -0.198  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.376   0.070   0.452  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.976   1.528   0.211  0.00  0.00           C+0
HETATM   27  N   UNK     0      -1.314  -0.155   1.863  0.00  0.00           N+0
HETATM   28  C   UNK     0      -0.039   0.376   2.407  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.244  -1.569   2.225  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.730  -0.197  -0.135  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.473  -0.968   0.699  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.662  -0.437   1.111  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.874  -1.277   0.888  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.891  -0.929   1.968  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.440  -1.604   3.243  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.089  -1.497   1.605  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.949   0.556   2.233  0.00  0.00           C+0
HETATM   38  N   UNK     0      -7.387   1.329   1.097  0.00  0.00           N+0
HETATM   39  C   UNK     0      -8.730   0.919   0.664  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.645   2.708   1.595  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.595   0.905   2.739  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.026   2.228   2.371  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.605  -0.046   2.458  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.487  -0.795  -1.521  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.401  -2.282  -1.529  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.448  -0.139  -2.164  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.908   1.178  -3.767  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.119   1.125  -4.444  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.880   1.048  -5.803  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.814   2.479  -2.977  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.410   2.933  -2.797  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.512   3.434  -3.751  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.557   2.402  -1.696  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.486   3.266  -0.827  0.00  0.00           O+0
HETATM   55  H   UNK     0      12.253  -0.600   2.843  0.00  0.00           H+0
HETATM   56  H   UNK     0      10.934   0.349   2.119  0.00  0.00           H+0
HETATM   57  H   UNK     0      10.712  -0.466   3.719  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.789  -3.891   0.928  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.161  -5.145  -0.409  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.955   0.194   1.613  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.827   2.275  -0.293  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.772  -3.164  -2.470  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.603  -0.950  -3.232  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.162  -1.433  -2.257  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.674  -0.393   0.296  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.338  -1.820   0.099  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.098   1.562   0.072  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.416   2.136   0.996  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.428   1.826  -0.762  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.771  -0.346   2.298  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.237   0.439   3.516  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.125   1.388   2.064  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.176  -1.936   2.139  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.966  -2.218   1.765  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.425  -1.573   3.338  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.228   0.820  -0.292  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.780   0.529   0.562  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.283  -1.176  -0.115  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.561  -2.355   0.985  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.591  -0.888   4.089  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.148  -2.452   3.499  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.425  -2.035   3.202  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.747  -1.539   2.333  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.693   0.725   3.034  0.00  0.00           H+0
HETATM   85  H   UNK     0      -9.444   0.896   1.513  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.737   0.050   0.010  0.00  0.00           H+0
HETATM   87  H   UNK     0      -9.081   1.785   0.031  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.950   3.442   1.163  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.656   3.074   1.232  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.751   2.700   2.683  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.646   0.906   3.875  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.856   2.391   1.290  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.439   3.103   2.915  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.954   2.189   2.776  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.408  -0.516  -2.114  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.567  -2.696  -0.518  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.395  -2.680  -1.858  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.104  -2.745  -2.285  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.036   1.145  -4.447  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.293   0.140  -6.041  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.882   1.052  -6.297  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.305   1.971  -6.094  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.171   3.287  -1.777  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.230   3.815  -3.456  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.284   2.149  -3.165  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.470   3.438  -3.497  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5   58                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   59                                                       
CONECT    7    5    8   19                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    3   60                                                  
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   18                                                  
CONECT   13   12   14   61                                                  
CONECT   14   13   15   53                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   62                                                       
CONECT   18   16   19   12                                                  
CONECT   19   18   20    7                                                  
CONECT   20   19                                                            
CONECT   21   15   22   47   63                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   46   64                                             
CONECT   24   23   25   65   66                                             
CONECT   25   24   26   27   30                                             
CONECT   26   25   67   68   69                                             
CONECT   27   25   28   29                                                  
CONECT   28   27   70   71   72                                             
CONECT   29   27   73   74   75                                             
CONECT   30   25   31   44   76                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   43   77                                             
CONECT   33   32   34   78   79                                             
CONECT   34   33   35   36   37                                             
CONECT   35   34   80   81   82                                             
CONECT   36   34   83                                                       
CONECT   37   34   38   41   84                                             
CONECT   38   37   39   40                                                  
CONECT   39   38   85   86   87                                             
CONECT   40   38   88   89   90                                             
CONECT   41   37   42   43   91                                             
CONECT   42   41   92   93   94                                             
CONECT   43   41   32                                                       
CONECT   44   30   45   46   95                                             
CONECT   45   44   96   97   98                                             
CONECT   46   44   23                                                       
CONECT   47   21   48   50   99                                             
CONECT   48   47   49                                                       
CONECT   49   48  100  101  102                                             
CONECT   50   47   51   52   53                                             
CONECT   51   50  103  104  105                                             
CONECT   52   50  106                                                       
CONECT   53   50   54   14                                                  
CONECT   54   53                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    4                                                            
CONECT   59    6                                                            
CONECT   60    9                                                            
CONECT   61   13                                                            
CONECT   62   17                                                            
CONECT   63   21                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   39                                                            
CONECT   86   39                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   42                                                            
CONECT   95   44                                                            
CONECT   96   45                                                            
CONECT   97   45                                                            
CONECT   98   45                                                            
CONECT   99   47                                                            
CONECT  100   49                                                            
CONECT  101   49                                                            
CONECT  102   49                                                            
CONECT  103   51                                                            
CONECT  104   51                                                            
CONECT  105   51                                                            
CONECT  106   52                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  222    0
END

RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
   11.1418   -0.5738    2.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6749   -1.7479    2.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4946   -1.8394    1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1237   -3.0610    0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9509   -3.1425    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5677   -4.3462   -0.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265   -2.0436   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5092   -0.8523    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6850   -0.7486    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288    0.2867    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9537    1.3924    0.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981    0.1946   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796    1.2932   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292    1.2306   -1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649    0.0369   -2.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425   -1.1090   -1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -2.2665   -2.4332 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0127   -1.0076   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807   -2.1669   -0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063   -3.2730   -1.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    0.0266   -2.7907 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7786    0.4332   -1.8881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944   -0.5465   -1.6859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2680   -0.7722   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763    0.0704    0.4516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9761    1.5276    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139   -0.1550    1.8633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    0.3755    2.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -1.5693    2.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₉H₅₂N₂O₁₃

Average Mass

756.8460 Da

Monoisotopic Mass

756.34694 Da

IUPAC Name

(2S,3S,4R)-4-{[(2S,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy}-4,6-dimethyloxan-2-yl]oxy}-2,5,7-trihydroxy-3,9-dimethoxy-2-methyl-1,2,3,4,6,11-hexahydrotetracene-1,6,11-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H](O[C@H]2C[C@@](C)([C@H](O[C@H]3C[C@](C)(O)[C@@H]([C@H](C)O3)N(C)C)[C@H](C)O2)N(C)C)C2=C(C=C3C(=O)C4=CC(OC)=CC(O)=C4C(=O)C3=C2O)C(=O)[C@@]1(C)O

InChI Identifier

InChI=1S/C39H52N2O13/c1-17-33(40(6)7)38(4,47)16-25(51-17)54-35-18(2)52-24(15-37(35,3)41(8)9)53-32-28-22(34(46)39(5,48)36(32)50-11)14-21-27(31(28)45)30(44)26-20(29(21)43)12-19(49-10)13-23(26)42/h12-14,17-18,24-25,32-33,35-36,42,45,47-48H,15-16H2,1-11H3/t17-,18-,24-,25-,32+,33+,35+,36-,37-,38-,39+/m0/s1

InChI Key

ORGPJBCXHIHCRV-YYNSTCJCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Unknown-fungus sp.	NPAtlas	24038656

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.79	ALOGPS
logP	2.64	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	7.01	ChemAxon
pKa (Strongest Basic)	9.13	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	193.99 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	194.82 m³·mol⁻¹	ChemAxon
Polarizability	80.09 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA010841

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439734

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73387906

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kang HS, Brady SF: Arimetamycin A: improving clinically relevant families of natural products through sequence-guided screening of soil metagenomes. Angew Chem Int Ed Engl. 2013 Oct 11;52(42):11063-7. doi: 10.1002/anie.201305109. Epub 2013 Sep 3. [PubMed:24038656 ]

Showing NP-Card for Arimetamycin A (NP0012102)

MOL for NP0012102 (Arimetamycin A)

3D MOL for NP0012102 (Arimetamycin A)

3D SDF for NP0012102 (Arimetamycin A)

3D-SDF for NP0012102 (Arimetamycin A)

PDB for NP0012102 (Arimetamycin A)

3D PDB for NP0012102 (Arimetamycin A)

SMILES for NP0012102 (Arimetamycin A)

INCHI for NP0012102 (Arimetamycin A)

Structure for NP0012102 (Arimetamycin A)

3D Structure for NP0012102 (Arimetamycin A)