NP-MRD: Showing NP-Card for 11-Hydroxy-aclacinomycin X (NP0023146)

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Record Information

Version

2.0

Created at

2021-01-06 08:15:52 UTC

Updated at

2021-07-15 17:40:57 UTC

NP-MRD ID

NP0023146

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-Hydroxy-aclacinomycin X

Provided By

NPAtlas

Description

11-Hydroxy-aclacinomycin X is found in Streptomyces galilaeus. Based on a literature review very few articles have been published on methyl (2R,4S)-4-{[5-({5-[(3-amino-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108143D          

112118  0  0  0  0            999 V2000
   -1.7519    0.3477    5.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    0.9105    4.6512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6188    1.1698    3.1966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5635    2.0992    3.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492   -0.1193    2.6670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0944   -0.1758    1.1404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3449    0.8885    0.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    0.4607   -0.0079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2336    0.6816   -1.5208 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1448    0.2688   -2.0258 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2180    0.1712   -3.4504 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.9763    1.3857   -4.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -0.9310   -3.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.2645   -1.5304 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4244    0.7241   -1.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3611    1.3426   -2.2404 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9207    0.3686   -3.2047 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0000   -0.5247   -2.6458 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5967   -1.8576   -2.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3196   -0.0558   -1.2432 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3034   -0.8015   -0.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8938   -1.5429    0.4545 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2380   -2.8704    0.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8876   -3.7057    1.2606 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4037   -3.7477    1.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6363   -3.3079    2.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9126   -4.1166    3.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0293   -1.9125    2.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6812   -1.0859    1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0954    0.2763    1.7672 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4814    1.4090   -1.2590 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4565    1.9586   -2.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629    2.0077   -1.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662    1.8333   -0.2088 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9862    3.1730   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519    0.9416    0.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200   -0.1069    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233   -0.9608   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2858   -1.8998   -0.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3841   -0.8950   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2173    0.0143    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6816    0.8676    1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4242    1.7883    1.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3251    0.8074    1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704    1.7196    2.4292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8676    2.1961    3.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1808    3.4090    3.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6242    1.3196    4.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6645    1.7725    4.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6211    0.0626   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4093    0.8749    0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1881   -0.8406   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5424   -0.7416   -1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0980   -1.5737   -2.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2625   -2.4725   -3.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8927   -2.5943   -2.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1340   -3.5207   -3.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3494   -1.7502   -1.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9299   -1.7977   -1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1620   -2.6120   -2.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    1.0589    5.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060    0.3125    6.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952   -0.6737    4.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563    0.1063    4.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2514    1.8442    5.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228    2.7762    2.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   -0.2944    3.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682   -0.9266    2.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885   -1.1225    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   -0.6684    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677   -0.0351   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    1.6848   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701   -0.7038   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    1.1028   -5.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422    1.9461   -4.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    1.9903   -3.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561   -1.8022   -3.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693   -0.6503   -3.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217   -1.1998   -4.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1787    2.0922   -2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173    2.1283   -2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2009    0.8551   -4.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0763   -0.3270   -3.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9232   -0.5393   -3.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940   -1.8149   -2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794   -0.2709   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334   -1.4190    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2171   -4.7278    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1829   -2.9082    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045   -3.5905    0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810   -4.6670    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6186   -1.5434    3.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473    1.0325    2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0821    0.5524    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567    1.7309   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2328    1.7857   -3.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5063    1.6526   -2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4644    3.0815   -2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    2.0324    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524    3.5307   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526    3.0837    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819    3.9275    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3242   -2.1207   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3427    2.0507    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    2.6170    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9883    2.7625    4.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5146    1.0637    4.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2550    1.7884    6.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1709   -0.0141   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1395   -1.5386   -2.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6525   -3.1563   -3.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2182   -3.7824   -3.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
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 45  3  1  0  0  0  0
 58 52  1  0  0  0  0
 36  8  1  0  0  0  0
 44 37  1  0  0  0  0
 33 16  1  0  0  0  0
 59 40  1  0  0  0  0
 29 22  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
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  4 66  1  0  0  0  0
  5 67  1  0  0  0  0
  5 68  1  0  0  0  0
  6 69  1  6  0  0  0
  8 70  1  6  0  0  0
  9 71  1  0  0  0  0
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 35100  1  0  0  0  0
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 53109  1  0  0  0  0
 54110  1  0  0  0  0
 55111  1  0  0  0  0
 57112  1  0  0  0  0
M  END

     RDKit          3D

112118  0  0  0  0  0  0  0  0999 V2000
   -1.7519    0.3477    5.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    0.9105    4.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188    1.1698    3.1966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5635    2.0992    3.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492   -0.1193    2.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944   -0.1758    1.1404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3449    0.8885    0.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    0.4607   -0.0079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2336    0.6816   -1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    0.2688   -2.0258 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2180    0.1712   -3.4504 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    1.3857   -4.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -0.9310   -3.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.2645   -1.5304 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4244    0.7241   -1.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3611    1.3426   -2.2404 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9207    0.3686   -3.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.5247   -2.6458 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5967   -1.8576   -2.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3196   -0.0558   -1.2432 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3034   -0.8015   -0.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8938   -1.5429    0.4545 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2380   -2.8704    0.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8876   -3.7057    1.2606 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4037   -3.7477    1.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6363   -3.3079    2.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108143D          

112118  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0023146

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C([H])=C1[H])C(O[H])=C1C(=C3O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]4([H])O[C@@]([H])(C(=O)C([H])=C4N([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C3([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])[C@](O[H])(C([H])([H])C([H])([H])[H])[C@]1([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H52N2O16/c1-8-42(53)15-25(29-30(33(42)40(52)54-7)37(51)31-32(36(29)50)35(49)28-19(34(31)48)10-9-11-22(28)45)58-26-13-21(44(5)6)38(17(3)55-26)59-27-14-24(47)39(18(4)56-27)60-41-20(43)12-23(46)16(2)57-41/h9-12,16-18,21,24-27,33,38-39,41,45,47,50-51,53H,8,13-15,43H2,1-7H3/t16-,17-,18-,21-,24+,25+,26+,27-,33+,38-,39+,41-,42-/m1/s1

> <INCHI_KEY>
LPFZXQBRNYTAKP-WFSPYIGVSA-N

> <FORMULA>
C42H52N2O16

> <MOLECULAR_WEIGHT>
840.876

> <EXACT_MASS>
840.331683602

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
86.49440316645867

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2R,4S)-4-{[(2R,4R,5S,6R)-5-{[(2R,4S,5R,6R)-5-{[(2S,6R)-3-amino-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
3.5178380257457817

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.653122853473617

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.163988744712952

> <JCHEM_PKA_STRONGEST_BASIC>
7.6470611544912455

> <JCHEM_POLAR_SURFACE_AREA>
263.29999999999995

> <JCHEM_REFRACTIVITY>
210.22540000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2R,4S)-4-{[(2R,4R,5S,6R)-5-{[(2R,4S,5R,6R)-5-{[(2S,6R)-3-amino-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

112118  0  0  0  0  0  0  0  0999 V2000
   -1.7519    0.3477    5.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974    0.9105    4.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6188    1.1698    3.1966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5635    2.0992    3.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492   -0.1193    2.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944   -0.1758    1.1404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3449    0.8885    0.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2042    0.4607   -0.0079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2336    0.6816   -1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    0.2688   -2.0258 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2180    0.1712   -3.4504 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    1.3857   -4.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066   -0.9310   -3.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.2645   -1.5304 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4244    0.7241   -1.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3611    1.3426   -2.2404 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9207    0.3686   -3.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.5247   -2.6458 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5967   -1.8576   -2.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3196   -0.0558   -1.2432 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3034   -0.8015   -0.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2380   -2.8704    0.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8876   -3.7057    1.2606 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4037   -3.7477    1.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6363   -3.3079    2.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9126   -4.1166    3.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0293   -1.9125    2.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6812   -1.0859    1.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0954    0.2763    1.7672 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4814    1.4090   -1.2590 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4565    1.9586   -2.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629    2.0077   -1.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662    1.8333   -0.2088 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9862    3.1730   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519    0.9416    0.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5200   -0.1069    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0233   -0.9608   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2858   -1.8998   -0.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3841   -0.8950   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2173    0.0143    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6816    0.8676    1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4242    1.7883    1.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3251    0.8074    1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704    1.7196    2.4292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8676    2.1961    3.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1808    3.4090    3.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6242    1.3196    4.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6645    1.7725    4.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6211    0.0626   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4093    0.8749    0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1881   -0.8406   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5424   -0.7416   -1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0980   -1.5737   -2.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2625   -2.4725   -3.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8927   -2.5943   -2.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1340   -3.5207   -3.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3494   -1.7502   -1.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9299   -1.7977   -1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1620   -2.6120   -2.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    1.0589    5.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060    0.3125    6.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5952   -0.6737    4.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563    0.1063    4.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2514    1.8442    5.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228    2.7762    2.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   -0.2944    3.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682   -0.9266    2.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885   -1.1225    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   -0.6684    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677   -0.0351   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273    1.6848   -1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701   -0.7038   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    1.1028   -5.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422    1.9461   -4.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    1.9903   -3.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561   -1.8022   -3.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693   -0.6503   -3.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1787    2.0922   -2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173    2.1283   -2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0763   -0.3270   -3.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9232   -0.5393   -3.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940   -1.8149   -2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794   -0.2709   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334   -1.4190    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2171   -4.7278    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1829   -2.9082    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8567    1.7309   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2328    1.7857   -3.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5063    1.6526   -2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4644    3.0815   -2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    2.0324    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0526    3.0837    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3242   -2.1207   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3427    2.0507    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4168    2.6170    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9883    2.7625    4.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5146    1.0637    4.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2550    1.7884    6.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1709   -0.0141   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1395   -1.5386   -2.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6525   -3.1563   -3.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2182   -3.7824   -3.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

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      -1.752   0.348   5.349  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.997   0.911   4.651  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.619   1.170   3.197  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.563   2.099   3.258  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.049  -0.119   2.667  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.094  -0.176   1.140  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.345   0.889   0.628  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.204   0.461  -0.008  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.234   0.682  -1.521  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.145   0.269  -2.026  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.218   0.171  -3.450  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.976   1.386  -4.163  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.407  -0.931  -3.931  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.143   1.264  -1.530  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.424   0.724  -1.414  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.361   1.343  -2.240  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.921   0.369  -3.205  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.000  -0.525  -2.646  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.597  -1.858  -2.547  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.320  -0.056  -1.243  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.303  -0.802  -0.637  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.894  -1.543   0.455  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.238  -2.870   0.203  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.888  -3.706   1.261  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.404  -3.748   1.505  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.636  -3.308   2.487  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.913  -4.117   3.387  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.029  -1.913   2.576  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.681  -1.086   1.624  0.00  0.00           C+0
HETATM   30  N   UNK     0       8.095   0.276   1.767  0.00  0.00           N+0
HETATM   31  C   UNK     0       6.481   1.409  -1.259  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.457   1.959  -2.255  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.263   2.008  -1.450  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.666   1.833  -0.209  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.986   3.173  -0.367  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.952   0.942   0.556  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.520  -0.107   0.781  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.023  -0.961  -0.171  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.286  -1.900  -0.828  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.384  -0.895  -0.518  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.217   0.014   0.083  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.682   0.868   1.044  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.424   1.788   1.682  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.325   0.807   1.396  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.770   1.720   2.429  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.868   2.196   3.324  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.181   3.409   3.433  0.00  0.00           O+0
HETATM   48  O   UNK     0      -5.624   1.320   4.107  0.00  0.00           O+0
HETATM   49  C   UNK     0      -6.665   1.773   4.957  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.621   0.063  -0.296  0.00  0.00           C+0
HETATM   51  O   UNK     0      -8.409   0.875   0.229  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.188  -0.841  -1.315  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.542  -0.742  -1.633  0.00  0.00           C+0
HETATM   54  C   UNK     0     -10.098  -1.574  -2.586  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.262  -2.473  -3.176  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.893  -2.594  -2.873  0.00  0.00           C+0
HETATM   57  O   UNK     0      -7.134  -3.521  -3.511  0.00  0.00           O+0
HETATM   58  C   UNK     0      -7.349  -1.750  -1.914  0.00  0.00           C+0
HETATM   59  C   UNK     0      -5.930  -1.798  -1.529  0.00  0.00           C+0
HETATM   60  O   UNK     0      -5.162  -2.612  -2.061  0.00  0.00           O+0
HETATM   61  H   UNK     0      -0.950   1.059   5.154  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.006   0.313   6.426  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.595  -0.674   4.984  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.756   0.106   4.749  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.251   1.844   5.188  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.623   2.776   2.545  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.047  -0.294   3.058  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.768  -0.927   2.997  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.589  -1.123   0.857  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.175  -0.668   0.089  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.968  -0.035  -1.985  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.527   1.685  -1.815  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.370  -0.704  -1.538  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.700   1.103  -5.210  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.942   1.946  -4.278  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.182   1.990  -3.699  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.556  -1.802  -3.269  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.669  -0.650  -3.898  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.722  -1.200  -4.958  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.179   2.092  -2.266  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.817   2.128  -2.809  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.201   0.855  -4.163  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.076  -0.327  -3.495  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.923  -0.539  -3.289  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.594  -1.815  -2.455  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.379  -0.271  -0.651  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.833  -1.419   0.703  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.217  -4.728   0.998  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.183  -2.908   2.225  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.805  -3.591   0.608  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.081  -4.667   2.022  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.619  -1.543   3.440  0.00  0.00           H+0
HETATM   93  H   UNK     0       7.447   1.032   2.058  0.00  0.00           H+0
HETATM   94  H   UNK     0       9.082   0.552   1.578  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.857   1.731  -0.243  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.233   1.786  -3.304  0.00  0.00           H+0
HETATM   97  H   UNK     0       8.506   1.653  -2.058  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.464   3.082  -2.135  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.614   2.032   0.370  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.952   3.531  -1.399  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.053   3.084   0.033  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.482   3.928   0.304  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.324  -2.121  -0.789  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.343   2.051   1.650  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.417   2.617   1.878  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.988   2.763   4.622  0.00  0.00           H+0
HETATM  107  H   UNK     0      -7.515   1.064   4.931  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.255   1.788   6.001  0.00  0.00           H+0
HETATM  109  H   UNK     0     -10.171  -0.014  -1.141  0.00  0.00           H+0
HETATM  110  H   UNK     0     -11.139  -1.539  -2.872  0.00  0.00           H+0
HETATM  111  H   UNK     0      -9.652  -3.156  -3.935  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.218  -3.782  -3.474  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3   64   65                                             
CONECT    3    2    4    5   45                                             
CONECT    4    3   66                                                       
CONECT    5    3    6   67   68                                             
CONECT    6    5    7   37   69                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   36   70                                             
CONECT    9    8   10   71   72                                             
CONECT   10    9   11   14   73                                             
CONECT   11   10   12   13                                                  
CONECT   12   11   74   75   76                                             
CONECT   13   11   77   78   79                                             
CONECT   14   10   15   34   80                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   33   81                                             
CONECT   17   16   18   82   83                                             
CONECT   18   17   19   20   84                                             
CONECT   19   18   85                                                       
CONECT   20   18   21   31   86                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   29   87                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26   88                                             
CONECT   25   24   89   90   91                                             
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   92                                                  
CONECT   29   28   30   22                                                  
CONECT   30   29   93   94                                                  
CONECT   31   20   32   33   95                                             
CONECT   32   31   96   97   98                                             
CONECT   33   31   16                                                       
CONECT   34   14   35   36   99                                             
CONECT   35   34  100  101  102                                             
CONECT   36   34    8                                                       
CONECT   37    6   38   44                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38  103                                                       
CONECT   40   38   41   59                                                  
CONECT   41   40   42   50                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42  104                                                       
CONECT   44   42   45   37                                                  
CONECT   45   44   46    3  105                                             
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48  106  107  108                                             
CONECT   50   41   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   58                                                  
CONECT   53   52   54  109                                                  
CONECT   54   53   55  110                                                  
CONECT   55   54   56  111                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56  112                                                       
CONECT   58   56   59   52                                                  
CONECT   59   58   60   40                                                  
CONECT   60   59                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    2                                                            
CONECT   65    2                                                            
CONECT   66    4                                                            
CONECT   67    5                                                            
CONECT   68    5                                                            
CONECT   69    6                                                            
CONECT   70    8                                                            
CONECT   71    9                                                            
CONECT   72    9                                                            
CONECT   73   10                                                            
CONECT   74   12                                                            
CONECT   75   12                                                            
CONECT   76   12                                                            
CONECT   77   13                                                            
CONECT   78   13                                                            
CONECT   79   13                                                            
CONECT   80   14                                                            
CONECT   81   16                                                            
CONECT   82   17                                                            
CONECT   83   17                                                            
CONECT   84   18                                                            
CONECT   85   19                                                            
CONECT   86   20                                                            
CONECT   87   22                                                            
CONECT   88   24                                                            
CONECT   89   25                                                            
CONECT   90   25                                                            
CONECT   91   25                                                            
CONECT   92   28                                                            
CONECT   93   30                                                            
CONECT   94   30                                                            
CONECT   95   31                                                            
CONECT   96   32                                                            
CONECT   97   32                                                            
CONECT   98   32                                                            
CONECT   99   34                                                            
CONECT  100   35                                                            
CONECT  101   35                                                            
CONECT  102   35                                                            
CONECT  103   39                                                            
CONECT  104   43                                                            
CONECT  105   45                                                            
CONECT  106   49                                                            
CONECT  107   49                                                            
CONECT  108   49                                                            
CONECT  109   53                                                            
CONECT  110   54                                                            
CONECT  111   55                                                            
CONECT  112   57                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  236    0
END

RDKit          3D

112118  0  0  0  0  0  0  0  0999 V2000
   -1.7519    0.3477    5.3488 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

Value	Source
Methyl (2R,4S)-4-{[5-({5-[(3-amino-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid	Generator

Chemical Formula

C₄₂H₅₂N₂O₁₆

Average Mass

840.8760 Da

Monoisotopic Mass

840.33168 Da

IUPAC Name

methyl (1R,2R,4S)-4-{[(2R,4R,5S,6R)-5-{[(2R,4S,5R,6R)-5-{[(2S,6R)-3-amino-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

Traditional Name

methyl (1R,2R,4S)-4-{[(2R,4R,5S,6R)-5-{[(2R,4S,5R,6R)-5-{[(2S,6R)-3-amino-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

CAS Registry Number

Not Available

SMILES

CC[C@@]1(O)C[C@H](OC2CC(C(OC3CC(O)C(OC4OC(C)C(=O)C=C4N)C(C)O3)C(C)O2)N(C)C)C2=C(O)C3=C(C(O)=C2C1C(=O)OC)C(=O)C1=C(C(O)=CC=C1)C3=O

InChI Identifier

InChI=1S/C42H52N2O16/c1-8-42(53)15-25(29-30(33(42)40(52)54-7)37(51)31-32(36(29)50)35(49)28-19(34(31)48)10-9-11-22(28)45)58-26-13-21(44(5)6)38(17(3)55-26)59-27-14-24(47)39(18(4)56-27)60-41-20(43)12-23(46)16(2)57-41/h9-12,16-18,21,24-27,33,38-39,41,45,47,50-51,53H,8,13-15,43H2,1-7H3/t16?,17?,18?,21?,24?,25-,26?,27?,33?,38?,39?,41?,42+/m0/s1

InChI Key

LPFZXQBRNYTAKP-WFSPYIGVSA-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
Streptomyces galilaeus	NPAtlas	8641998

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	2.27	ALOGPS
logP	3.52	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.16	ChemAxon
pKa (Strongest Basic)	7.65	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	263.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	210.23 m³·mol⁻¹	ChemAxon
Polarizability	86.49 Å³	ChemAxon
Number of Rings	7	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

NPA007678

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445588

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585241

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 11-Hydroxy-aclacinomycin X (NP0023146)

MOL for NP0023146 (11-Hydroxy-aclacinomycin X)

3D MOL for NP0023146 (11-Hydroxy-aclacinomycin X)

3D SDF for NP0023146 (11-Hydroxy-aclacinomycin X)

3D-SDF for NP0023146 (11-Hydroxy-aclacinomycin X)

PDB for NP0023146 (11-Hydroxy-aclacinomycin X)

3D PDB for NP0023146 (11-Hydroxy-aclacinomycin X)

SMILES for NP0023146 (11-Hydroxy-aclacinomycin X)

INCHI for NP0023146 (11-Hydroxy-aclacinomycin X)

Structure for NP0023146 (11-Hydroxy-aclacinomycin X)

3D Structure for NP0023146 (11-Hydroxy-aclacinomycin X)