NP-MRD: Showing NP-Card for Plectosphaeroic acid B (NP0008514)

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Record Information

Version

2.0

Created at

2020-12-09 06:05:06 UTC

Updated at

2021-07-15 17:00:38 UTC

NP-MRD ID

NP0008514

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Plectosphaeroic acid B

Provided By

NPAtlas

Description

Plectosphaeroic acid B is also known as plectosphaeroate b. Plectosphaeroic acid B is found in Plectosphaerella cucumerina. Based on a literature review very few articles have been published on Plectosphaeroic acid B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119563D          

 88 96  0  0  0  0            999 V2000
   -1.0962    6.0163    1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    4.3983    1.2408 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462    3.3192    0.3272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6582    3.9871   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892    2.0566   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    2.2000   -0.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    0.7894   -0.1463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -0.5003   -0.6829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1140   -1.2110    0.3439 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832   -0.8615    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862   -0.6842    2.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937   -0.3351    3.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.1535    2.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420    0.1848    3.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    0.3777    2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6134    0.7384    3.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469    0.9479    2.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7898    1.2760    3.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105    0.7951    1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3169    1.0156    1.0883 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9700    0.4326    0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1975    0.3285   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3874    0.6088   -1.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3398   -0.0401   -1.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7057    0.2128    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415   -0.1312    0.6194 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441   -0.3156    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023   -0.6736    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -0.8432   -0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -1.9797   -1.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    0.2081   -1.8024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772   -2.3821    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -3.3916    1.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906   -4.4507    1.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041   -4.4800    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -3.4962    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278   -2.4429   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -1.2760   -1.0494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0732   -1.5954   -2.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -1.4777   -3.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -1.9539   -4.5909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075   -2.3828   -4.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253   -2.9061   -5.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203   -3.2272   -5.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331   -3.0032   -3.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4115   -2.4840   -2.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065   -2.1497   -3.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790   -0.3468   -0.7290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4663    0.3706   -1.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152    0.5703    0.3217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6937   -0.3581    1.8881 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4456   -0.6314    2.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788    1.8053    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059    1.8662    0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717    2.9848    0.9577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015    3.8248    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973    6.2338    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042    6.8284    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321    6.1328    2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363    4.1630   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610    3.2930   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071    4.9455   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -0.3232   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   -0.8409    2.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -0.2127    4.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841    0.8653    4.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5904    1.8585    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0076    0.2291    1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505   -0.0983   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318    1.1652   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -3.3419    2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970   -5.2388    2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -5.3354    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -3.6668   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359   -1.0977   -3.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -1.9977   -5.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692   -3.0677   -6.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5030   -3.6470   -5.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2663   -3.2618   -3.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697   -2.2843   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295   -0.8861   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    0.4116   -2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6556   -0.6072    3.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0851    0.1525    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8119   -1.5961    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019    3.3370    2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    3.9338    2.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373    4.8039    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
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 27 13  1  0  0  0  0
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M  END

     RDKit          3D

 88 96  0  0  0  0  0  0  0  0999 V2000
   -1.0962    6.0163    1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    4.3983    1.2408 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462    3.3192    0.3272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6582    3.9871   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892    2.0566   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    2.2000   -0.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    0.7894   -0.1463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -0.5003   -0.6829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1140   -1.2110    0.3439 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832   -0.8615    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862   -0.6842    2.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937   -0.3351    3.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.1535    2.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420    0.1848    3.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    0.3777    2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6134    0.7384    3.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469    0.9479    2.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7898    1.2760    3.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105    0.7951    1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3169    1.0156    1.0883 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9700    0.4326    0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1975    0.3285   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3874    0.6088   -1.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3398   -0.0401   -1.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7057    0.2128    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415   -0.1312    0.6194 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441   -0.3156    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5327   -0.8432   -0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -1.9797   -1.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6152    0.5703    0.3217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6937   -0.3581    1.8881 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4456   -0.6314    2.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788    1.8053    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059    1.8662    0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717    2.9848    0.9577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015    3.8248    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5321    6.1328    2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1610    3.2930   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0145   -0.8409    2.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -0.2127    4.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841    0.8653    4.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5904    1.8585    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  3  2  1  1
  3  4  1  0
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  8  9  1  0
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 13 14  1  0
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 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  0
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 28 29  1  0
 29 30  2  0
 29 31  1  0
  9 32  1  0
 32 33  2  0
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 43 44  1  0
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 53 54  2  0
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 56 88  1  0
M  END


  Mrv1652307012119563D          

 88 96  0  0  0  0            999 V2000
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    2.0937   -0.3351    3.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38  8  1  0  0  0  0
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 56 87  1  0  0  0  0
 56 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008514

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(N([H])[H])C(=O)C([H])=C2OC3=C([H])C([H])=C(N4C5=C([H])C([H])=C([H])C([H])=C5[C@@]5(C6=C([H])N([H])C7=C([H])C([H])=C([H])C([H])=C67)[C@]([H])(O[H])[C@@]6(SC([H])([H])[H])N(C(=O)[C@](SC([H])([H])[H])(N(C6=O)C([H])([H])[H])C([H])([H])[H])[C@@]45[H])C(C(=O)O[H])=C3N=C12

> <INCHI_IDENTIFIER>
InChI=1S/C39H32N6O9S2/c1-37(55-3)35(52)45-34-38(19-16-41-20-11-7-5-9-17(19)20,33(51)39(45,56-4)36(53)43(37)2)18-10-6-8-12-21(18)44(34)22-13-14-24-29(26(22)31(47)48)42-30-25(54-24)15-23(46)28(40)27(30)32(49)50/h5-16,33-34,41,51H,40H2,1-4H3,(H,47,48)(H,49,50)/t33-,34+,37-,38+,39-/m0/s1

> <INCHI_KEY>
JAFMWNYBHBAYHM-IXHQRXDZSA-N

> <FORMULA>
C39H32N6O9S2

> <MOLECULAR_WEIGHT>
792.84

> <EXACT_MASS>
792.167218982

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
80.02081489155655

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-8-[(1R,4S,7S,8S,9S)-8-hydroxy-9-(1H-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-trien-16-yl]-3-oxo-3H-phenoxazine-1,9-dicarboxylic acid

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
4.340539233333333

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.459253743223751

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.35468067985722

> <JCHEM_PKA_STRONGEST_BASIC>
-3.629076991386931

> <JCHEM_POLAR_SURFACE_AREA>
219.15999999999997

> <JCHEM_REFRACTIVITY>
220.82769999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-8-[(1R,4S,7S,8S,9S)-8-hydroxy-9-(1H-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-trien-16-yl]-3-oxophenoxazine-1,9-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 96  0  0  0  0  0  0  0  0999 V2000
   -1.0962    6.0163    1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    4.3983    1.2408 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462    3.3192    0.3272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6582    3.9871   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892    2.0566   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    2.2000   -0.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    0.7894   -0.1463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -0.5003   -0.6829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1140   -1.2110    0.3439 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832   -0.8615    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862   -0.6842    2.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937   -0.3351    3.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.1535    2.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420    0.1848    3.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    0.3777    2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6134    0.7384    3.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469    0.9479    2.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7898    1.2760    3.7731 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105    0.7951    1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3169    1.0156    1.0883 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9700    0.4326    0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1975    0.3285   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3874    0.6088   -1.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3398   -0.0401   -1.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7057    0.2128    1.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6415   -0.1312    0.6194 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441   -0.3156    1.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023   -0.6736    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327   -0.8432   -0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -1.9797   -1.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    0.2081   -1.8024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772   -2.3821    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -3.3916    1.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906   -4.4507    1.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041   -4.4800    0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8859   -3.4962    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278   -2.4429   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -1.2760   -1.0494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0732   -1.5954   -2.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -1.4777   -3.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -1.9539   -4.5909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075   -2.3828   -4.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253   -2.9061   -5.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203   -3.2272   -5.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331   -3.0032   -3.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4115   -2.4840   -2.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065   -2.1497   -3.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790   -0.3468   -0.7290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4663    0.3706   -1.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152    0.5703    0.3217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6937   -0.3581    1.8881 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4456   -0.6314    2.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788    1.8053    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059    1.8662    0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717    2.9848    0.9577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015    3.8248    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973    6.2338    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042    6.8284    1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321    6.1328    2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363    4.1630   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610    3.2930   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071    4.9455   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -0.3232   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   -0.8409    2.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -0.2127    4.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841    0.8653    4.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5904    1.8585    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0076    0.2291    1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505   -0.0983   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318    1.1652   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -3.3419    2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970   -5.2388    2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -5.3354    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -3.6668   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359   -1.0977   -3.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -1.9977   -5.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692   -3.0677   -6.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5030   -3.6470   -5.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2663   -3.2618   -3.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697   -2.2843   -1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295   -0.8861   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    0.4116   -2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6556   -0.6072    3.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0851    0.1525    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8119   -1.5961    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019    3.3370    2.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    3.9338    2.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373    4.8039    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
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 22 24  1  0
 21 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
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  9 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  6
 39 40  2  0
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 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 38 48  1  0
 48 49  1  0
 48 50  1  0
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 51 52  1  0
 50 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 55  3  1  0
 50  7  1  0
 38  8  1  0
 47 39  1  0
 28 10  1  0
 37 32  1  0
 47 42  1  0
 27 13  1  0
 25 15  1  0
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  1 58  1  0
  1 59  1  0
  4 60  1  0
  4 61  1  0
  4 62  1  0
  8 63  1  6
 11 64  1  0
 12 65  1  0
 16 66  1  0
 20 67  1  0
 20 68  1  0
 24 69  1  0
 31 70  1  0
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 35 73  1  0
 36 74  1  0
 40 75  1  0
 41 76  1  0
 43 77  1  0
 44 78  1  0
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 56 86  1  0
 56 87  1  0
 56 88  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      -1.096   6.016   1.523  0.00  0.00           C+0
HETATM    2  S   UNK     0      -0.346   4.398   1.241  0.00  0.00           S+0
HETATM    3  C   UNK     0      -1.446   3.319   0.327  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.658   3.987  -1.048  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.689   2.057  -0.038  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.538   2.200  -0.247  0.00  0.00           O+0
HETATM    7  N   UNK     0      -1.285   0.789  -0.146  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.804  -0.500  -0.683  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.114  -1.211   0.344  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.083  -0.862   1.052  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.986  -0.684   2.454  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.094  -0.335   3.193  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.310  -0.154   2.574  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.342   0.185   3.309  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.527   0.378   2.776  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.613   0.738   3.544  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.847   0.948   2.996  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.790   1.276   3.773  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.011   0.795   1.652  0.00  0.00           C+0
HETATM   20  N   UNK     0       9.317   1.016   1.088  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.970   0.433   0.810  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.197   0.329  -0.569  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.387   0.609  -1.007  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.340  -0.040  -1.566  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.706   0.213   1.338  0.00  0.00           C+0
HETATM   26  N   UNK     0       4.641  -0.131   0.619  0.00  0.00           N+0
HETATM   27  C   UNK     0       3.444  -0.316   1.231  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.302  -0.674   0.491  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.533  -0.843  -0.924  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.853  -1.980  -1.380  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.415   0.208  -1.802  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.877  -2.382   0.621  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.625  -3.392   1.558  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.491  -4.451   1.731  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.604  -4.480   0.955  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.886  -3.496   0.015  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.028  -2.443  -0.160  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.997  -1.276  -1.049  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.073  -1.595  -2.508  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.029  -1.478  -3.391  0.00  0.00           C+0
HETATM   41  N   UNK     0      -1.429  -1.954  -4.591  0.00  0.00           N+0
HETATM   42  C   UNK     0      -2.708  -2.383  -4.527  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.525  -2.906  -5.497  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.820  -3.227  -5.178  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.233  -3.003  -3.885  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.412  -2.484  -2.932  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.107  -2.150  -3.203  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.179  -0.347  -0.729  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.466   0.371  -1.859  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.615   0.570   0.322  0.00  0.00           C+0
HETATM   51  S   UNK     0      -2.694  -0.358   1.888  0.00  0.00           S+0
HETATM   52  C   UNK     0      -4.446  -0.631   2.283  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.379   1.805   0.532  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.606   1.866   0.356  0.00  0.00           O+0
HETATM   55  N   UNK     0      -2.672   2.985   0.958  0.00  0.00           N+0
HETATM   56  C   UNK     0      -3.201   3.825   2.016  0.00  0.00           C+0
HETATM   57  H   UNK     0      -1.897   6.234   0.791  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.304   6.828   1.458  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.532   6.133   2.532  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.636   4.163  -1.436  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.161   3.293  -1.746  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.207   4.946  -0.951  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.210  -0.323  -1.585  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.015  -0.841   2.897  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.974  -0.213   4.260  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.484   0.865   4.623  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.590   1.859   0.589  0.00  0.00           H+0
HETATM   68  H   UNK     0      10.008   0.229   1.223  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.351  -0.098  -1.575  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.632   1.165  -1.655  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.289  -3.342   2.172  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.297  -5.239   2.462  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.279  -5.335   1.111  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.806  -3.667  -0.511  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.036  -1.098  -3.271  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.853  -1.998  -5.458  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.169  -3.068  -6.502  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.503  -3.647  -5.919  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.266  -3.262  -3.651  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.770  -2.284  -1.917  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.029  -0.886  -0.269  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.651   0.412  -2.432  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.656  -0.607   3.372  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.085   0.153   1.836  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.812  -1.596   1.862  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.002   3.337   2.612  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.351   3.934   2.746  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.537   4.804   1.683  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5   55                                             
CONECT    4    3   60   61   62                                             
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   50                                                  
CONECT    8    7    9   38   63                                             
CONECT    9    8   10   32                                                  
CONECT   10    9   11   28                                                  
CONECT   11   10   12   64                                                  
CONECT   12   11   13   65                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17   66                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19   67   68                                                  
CONECT   21   19   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   69                                                       
CONECT   25   21   26   15                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   13                                                  
CONECT   28   27   29   10                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   70                                                       
CONECT   32    9   33   37                                                  
CONECT   33   32   34   71                                                  
CONECT   34   33   35   72                                                  
CONECT   35   34   36   73                                                  
CONECT   36   35   37   74                                                  
CONECT   37   36   38   32                                                  
CONECT   38   37   39   48    8                                             
CONECT   39   38   40   47                                                  
CONECT   40   39   41   75                                                  
CONECT   41   40   42   76                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   77                                                  
CONECT   44   43   45   78                                                  
CONECT   45   44   46   79                                                  
CONECT   46   45   47   80                                                  
CONECT   47   46   39   42                                                  
CONECT   48   38   49   50   81                                             
CONECT   49   48   82                                                       
CONECT   50   48   51   53    7                                             
CONECT   51   50   52                                                       
CONECT   52   51   83   84   85                                             
CONECT   53   50   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56    3                                                  
CONECT   56   55   86   87   88                                             
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    8                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   16                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   24                                                            
CONECT   70   31                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
CONECT   75   40                                                            
CONECT   76   41                                                            
CONECT   77   43                                                            
CONECT   78   44                                                            
CONECT   79   45                                                            
CONECT   80   46                                                            
CONECT   81   48                                                            
CONECT   82   49                                                            
CONECT   83   52                                                            
CONECT   84   52                                                            
CONECT   85   52                                                            
CONECT   86   56                                                            
CONECT   87   56                                                            
CONECT   88   56                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  192    0
END

RDKit          3D

88 96  0  0  0  0  0  0  0  0999 V2000
   -1.0962    6.0163    1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6582    3.9871   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3420    0.1848    3.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    0.3777    2.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6134    0.7384    3.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4906   -4.4507    1.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8859   -3.4962    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278   -2.4429   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -1.2760   -1.0494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0732   -1.5954   -2.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -1.4777   -3.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -1.9539   -4.5909 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5253   -2.9061   -5.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203   -3.2272   -5.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331   -3.0032   -3.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4115   -2.4840   -2.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065   -2.1497   -3.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790   -0.3468   -0.7290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4663    0.3706   -1.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6937   -0.3581    1.8881 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4456   -0.6314    2.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788    1.8053    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6717    2.9848    0.9577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015    3.8248    2.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973    6.2338    0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6363    4.1630   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610    3.2930   -1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071    4.9455   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -0.3232   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   -0.8409    2.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -0.2127    4.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4841    0.8653    4.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5904    1.8585    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0076    0.2291    1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505   -0.0983   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6318    1.1652   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -3.3419    2.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970   -5.2388    2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -5.3354    1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -3.6668   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359   -1.0977   -3.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -1.9977   -5.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3512    3.9338    2.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  3  2  1  1
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  3  5  1  0
  5  6  2  0
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  9 32  1  0
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 48 50  1  0
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 55 56  1  0
 55  3  1  0
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 38  8  1  0
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 28 10  1  0
 37 32  1  0
 47 42  1  0
 27 13  1  0
 25 15  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  4 61  1  0
  4 62  1  0
  8 63  1  6
 11 64  1  0
 12 65  1  0
 16 66  1  0
 20 67  1  0
 20 68  1  0
 24 69  1  0
 31 70  1  0
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 48 81  1  1
 49 82  1  0
 52 83  1  0
 52 84  1  0
 52 85  1  0
 56 86  1  0
 56 87  1  0
 56 88  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Plectosphaeroate b	Generator
2-Amino-8-[(1R,4S,7S,8S,9S)-8-hydroxy-9-(1H-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0,.0,]hexadeca-10,12,14-trien-16-yl]-3-oxo-3H-phenoxazine-1,9-dicarboxylate	Generator
2-Amino-8-[(1R,4S,7S,8S,9S)-8-hydroxy-9-(1H-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulphanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0,.0,]hexadeca-10,12,14-trien-16-yl]-3-oxo-3H-phenoxazine-1,9-dicarboxylate	Generator
2-Amino-8-[(1R,4S,7S,8S,9S)-8-hydroxy-9-(1H-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulphanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0,.0,]hexadeca-10,12,14-trien-16-yl]-3-oxo-3H-phenoxazine-1,9-dicarboxylic acid	Generator

Chemical Formula

C₃₉H₃₂N₆O₉S₂

Average Mass

792.8400 Da

Monoisotopic Mass

792.16722 Da

IUPAC Name

2-amino-8-[(1R,4S,7S,8S,9S)-8-hydroxy-9-(1H-indol-3-yl)-4,5-dimethyl-4,7-bis(methylsulfanyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-trien-16-yl]-3-oxo-3H-phenoxazine-1,9-dicarboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CS[C@]12[C@@H](O)[C@]3([C@H](N(C4=CC=CC=C34)C3=C(C(O)=O)C4=C(OC5=CC(=O)C(N)=C(C(O)=O)C5=N4)C=C3)N1C(=O)[C@](C)(SC)N(C)C2=O)C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C39H32N6O9S2/c1-37(55-3)35(52)45-34-38(19-16-41-20-11-7-5-9-17(19)20,33(51)39(45,56-4)36(53)43(37)2)18-10-6-8-12-21(18)44(34)22-13-14-24-29(26(22)31(47)48)42-30-25(54-24)15-23(46)28(40)27(30)32(49)50/h5-16,33-34,41,51H,40H2,1-4H3,(H,47,48)(H,49,50)/t33-,34+,37-,38+,39-/m0/s1

InChI Key

JAFMWNYBHBAYHM-IXHQRXDZSA-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
Plectosphaerella cucumerina	NPAtlas	19537768

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	2.67	ALOGPS
logP	4.34	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	2.35	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	219.16 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	220.83 m³·mol⁻¹	ChemAxon
Polarizability	80.02 Å³	ChemAxon
Number of Rings	9	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

NPA010992

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27024499

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44205365

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Plectosphaeroic acid B (NP0008514)

MOL for NP0008514 (Plectosphaeroic acid B)

3D MOL for NP0008514 (Plectosphaeroic acid B)

3D SDF for NP0008514 (Plectosphaeroic acid B)

3D-SDF for NP0008514 (Plectosphaeroic acid B)

PDB for NP0008514 (Plectosphaeroic acid B)

3D PDB for NP0008514 (Plectosphaeroic acid B)

SMILES for NP0008514 (Plectosphaeroic acid B)

INCHI for NP0008514 (Plectosphaeroic acid B)

Structure for NP0008514 (Plectosphaeroic acid B)

3D Structure for NP0008514 (Plectosphaeroic acid B)