NP-MRD: Showing NP-Card for Anabaenopeptin I (NP0003462)

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Record Information

Version

2.0

Created at

2020-12-09 00:42:27 UTC

Updated at

2021-07-15 16:46:28 UTC

NP-MRD ID

NP0003462

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Anabaenopeptin I

Provided By

NPAtlas

Description

Anabaenopeptin I is found in Aphanizomenon flos-aquae and Aphanizomenon flos-aquae NIES-81. Based on a literature review very few articles have been published on (2S,3R)-3-methyl-2-({[(3S,6S,9S,12S,15R)-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-3-(2-methylpropyl)-8-oxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)pentanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117093D          

115116  0  0  0  0            999 V2000
    7.5943    3.8941   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6725    2.7914   -0.7415 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    1.9471   -1.8525 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5536    1.3238   -1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    0.9391   -2.4023 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8248    0.0061   -1.3954 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325    0.1419   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089    1.1374   -1.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854   -0.7692    0.0659 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582   -0.5906    0.6579 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1914   -1.9124    1.1172 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4369   -1.9707    2.4075 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8223   -3.3669    2.5944 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6308   -3.4126    2.1729 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7843   -3.9123    0.8418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992   -3.7076   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384   -3.4898   -1.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660   -3.7423    0.5618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8534   -5.0929    0.7436 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0210   -5.9427   -0.4643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6543   -7.2573    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -6.2924   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -2.8292   -0.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9726   -1.8523    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1038   -1.6478   -0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701   -1.0799    1.6749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4822   -1.5828    2.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010    0.3530    1.5478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0708    0.8398    1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730    1.3097    1.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856    2.3308    2.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203    1.3415    0.7593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5264    0.6745   -0.5948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5631    1.3202   -1.4931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2282    2.7655   -1.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    3.7434   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4729    5.0694   -1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158    5.4872   -2.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    6.8412   -2.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563    4.5068   -2.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    3.1805   -2.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    0.8146    1.5156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754    1.4120    1.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2212    1.4502    3.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026    1.9936    0.8983 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6759    3.4377    0.5496 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7897    3.8382   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272    4.3294    1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    1.2154   -0.2986 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453   -0.0155   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151   -0.7007   -1.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745    0.1401   -3.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1949   -1.0713   -3.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3880    0.7789   -4.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410    3.7369    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202    4.8652   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594    3.9835   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4854    2.1191    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767    3.1734   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748    2.6499   -2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1615    2.0806   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1515    0.9307   -2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3148    0.5260   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4184    1.5146   -2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468   -0.7570   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397   -1.5871    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143    0.1722    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5059   -2.3094    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -2.6535    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165   -1.8920    3.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -1.1985    2.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517   -4.0410    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824   -3.7354    3.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244   -4.0963    2.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045   -2.4432    2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   -4.4905    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665   -3.3132    1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473   -5.6251    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8611   -4.9477    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513   -5.5398   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161   -8.0119   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382   -7.6413    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155   -7.0920    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -5.8509   -2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757   -7.3998   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337   -6.1348   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961   -2.9062   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477   -1.3814    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4727   -1.8068    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5724   -0.8399    3.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869   -2.5514    3.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4374    0.9547    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7954    0.1669    1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1296    1.8091    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833    2.4266    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397    0.7799   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078   -0.3682   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5527    0.8360   -2.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5510    1.2674   -0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607    3.5040   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044    5.8541   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    7.2505   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821    4.8538   -3.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232    2.4454   -3.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   -0.1776    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134    1.9954    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478    3.6778    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    3.4919   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782    4.9500   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    3.4431   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    4.1996    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718    4.0881    2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799    5.4032    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751    1.6168   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3589    0.9102   -4.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
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  5 52  1  0  0  0  0
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 50 10  1  0  0  0  0
 41 35  1  0  0  0  0
  1 55  1  0  0  0  0
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  2 58  1  0  0  0  0
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  5 64  1  6  0  0  0
  6 65  1  0  0  0  0
  9 66  1  0  0  0  0
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 37101  1  0  0  0  0
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 40103  1  0  0  0  0
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M  END

     RDKit          3D

115116  0  0  0  0  0  0  0  0999 V2000
    7.5943    3.8941   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6725    2.7914   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.9471   -1.8525 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5536    1.3238   -1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    0.9391   -2.4023 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8248    0.0061   -1.3954 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325    0.1419   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089    1.1374   -1.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854   -0.7692    0.0659 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582   -0.5906    0.6579 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1914   -1.9124    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369   -1.9707    2.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -3.3669    2.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308   -3.4126    2.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -3.9123    0.8418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992   -3.7076   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384   -3.4898   -1.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660   -3.7423    0.5618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8534   -5.0929    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0210   -5.9427   -0.4643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6543   -7.2573    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -6.2924   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -2.8292   -0.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117093D          

115116  0  0  0  0            999 V2000
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    1.7718    4.0881    2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6751    1.6168   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3589    0.9102   -4.8366 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
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 54115  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003462

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H61N7O9/c1-9-23(6)31(37(52)53)44-38(54)42-27-12-10-11-19-39-33(48)29(20-21(2)3)41-32(47)24(7)45(8)36(51)28(18-15-25-13-16-26(46)17-14-25)40-35(50)30(22(4)5)43-34(27)49/h13-14,16-17,21-24,27-31,46H,9-12,15,18-20H2,1-8H3,(H,39,48)(H,40,50)(H,41,47)(H,43,49)(H,52,53)(H2,42,44,54)/t23-,24+,27-,28+,29+,30+,31+/m1/s1

> <INCHI_KEY>
WPCJIMNKFPGERC-GHZAOGIZSA-N

> <FORMULA>
C38H61N7O9

> <MOLECULAR_WEIGHT>
759.946

> <EXACT_MASS>
759.453076572

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
81.29509251104193

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-({[(3S,6S,9S,12S,15R)-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-3-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
2.4359040513333334

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.503860341354862

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8776538931830435

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9582890023784545

> <JCHEM_POLAR_SURFACE_AREA>
235.36999999999998

> <JCHEM_REFRACTIVITY>
199.75830000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-({[(3S,6S,9S,12S,15R)-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-3-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

115116  0  0  0  0  0  0  0  0999 V2000
    7.5943    3.8941   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6725    2.7914   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.9471   -1.8525 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5536    1.3238   -1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    0.9391   -2.4023 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8248    0.0061   -1.3954 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325    0.1419   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089    1.1374   -1.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854   -0.7692    0.0659 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582   -0.5906    0.6579 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1914   -1.9124    1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369   -1.9707    2.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -3.3669    2.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308   -3.4126    2.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843   -3.9123    0.8418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992   -3.7076   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384   -3.4898   -1.2580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660   -3.7423    0.5618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8534   -5.0929    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0210   -5.9427   -0.4643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6543   -7.2573    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -6.2924   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1570   -2.8292   -0.1367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9726   -1.8523    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1038   -1.6478   -0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701   -1.0799    1.6749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4822   -1.5828    2.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010    0.3530    1.5478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0708    0.8398    1.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6730    1.3097    1.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856    2.3308    2.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203    1.3415    0.7593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5264    0.6745   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5631    1.3202   -1.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282    2.7655   -1.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    3.7434   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4729    5.0694   -1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6158    5.4872   -2.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    6.8412   -2.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563    4.5068   -2.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    3.1805   -2.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    0.8146    1.5156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754    1.4120    1.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2212    1.4502    3.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026    1.9936    0.8983 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6759    3.4377    0.5496 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7897    3.8382   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272    4.3294    1.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    1.2154   -0.2986 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7453   -0.0155   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151   -0.7007   -1.4539 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745    0.1401   -3.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1949   -1.0713   -3.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3880    0.7789   -4.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410    3.7369    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202    4.8652   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594    3.9835   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4854    2.1191    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767    3.1734   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4748    2.6499   -2.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1615    2.0806   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1515    0.9307   -2.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3148    0.5260   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4184    1.5146   -2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468   -0.7570   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397   -1.5871    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143    0.1722    1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5059   -2.3094    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -2.6535    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165   -1.8920    3.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -1.1985    2.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517   -4.0410    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824   -3.7354    3.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1244   -4.0963    2.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045   -2.4432    2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   -4.4905    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665   -3.3132    1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473   -5.6251    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8611   -4.9477    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513   -5.5398   -1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6161   -8.0119   -0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382   -7.6413    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155   -7.0920    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -5.8509   -2.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7757   -7.3998   -1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337   -6.1348   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961   -2.9062   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477   -1.3814    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4727   -1.8068    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5724   -0.8399    3.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869   -2.5514    3.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4374    0.9547    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7954    0.1669    1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1296    1.8091    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1833    2.4266    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397    0.7799   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078   -0.3682   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5527    0.8360   -2.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5510    1.2674   -0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607    3.5040   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9044    5.8541   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    7.2505   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821    4.8538   -3.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232    2.4454   -3.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945   -0.1776    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134    1.9954    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2478    3.6778    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    3.4919   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782    4.9500   -0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6414    3.4431   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746    4.1996    2.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718    4.0881    2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799    5.4032    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751    1.6168   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3589    0.9102   -4.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 32 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 45 49  1  0
 49 50  1  0
 50 51  2  0
  5 52  1  0
 52 53  2  0
 52 54  1  0
 50 10  1  0
 41 35  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  6
  4 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  6
  6 65  1  0
  9 66  1  0
 10 67  1  1
 11 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 13 73  1  0
 14 74  1  0
 14 75  1  0
 15 76  1  0
 18 77  1  1
 19 78  1  0
 19 79  1  0
 20 80  1  6
 21 81  1  0
 21 82  1  0
 21 83  1  0
 22 84  1  0
 22 85  1  0
 22 86  1  0
 23 87  1  0
 26 88  1  1
 27 89  1  0
 27 90  1  0
 27 91  1  0
 29 92  1  0
 29 93  1  0
 29 94  1  0
 32 95  1  6
 33 96  1  0
 33 97  1  0
 34 98  1  0
 34 99  1  0
 36100  1  0
 37101  1  0
 39102  1  0
 40103  1  0
 41104  1  0
 42105  1  0
 45106  1  1
 46107  1  6
 47108  1  0
 47109  1  0
 47110  1  0
 48111  1  0
 48112  1  0
 48113  1  0
 49114  1  0
 54115  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       7.594   3.894  -0.334  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.673   2.791  -0.742  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.262   1.947  -1.853  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.554   1.324  -1.406  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.282   0.939  -2.402  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.825   0.006  -1.395  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.532   0.142  -0.850  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.809   1.137  -1.201  0.00  0.00           O+0
HETATM    9  N   UNK     0       3.985  -0.769   0.066  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.658  -0.591   0.658  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.191  -1.912   1.117  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.437  -1.971   2.408  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.822  -3.367   2.594  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.631  -3.413   2.173  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.784  -3.912   0.842  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.899  -3.708  -0.004  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.738  -3.490  -1.258  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.266  -3.742   0.562  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.853  -5.093   0.744  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.021  -5.943  -0.464  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.654  -7.257   0.038  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.768  -6.292  -1.179  0.00  0.00           C+0
HETATM   23  N   UNK     0      -4.157  -2.829  -0.137  0.00  0.00           N+0
HETATM   24  C   UNK     0      -4.973  -1.852   0.487  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.104  -1.648  -0.020  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.570  -1.080   1.675  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.482  -1.583   2.808  0.00  0.00           C+0
HETATM   28  N   UNK     0      -4.701   0.353   1.548  0.00  0.00           N+0
HETATM   29  C   UNK     0      -6.071   0.840   1.431  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.673   1.310   1.551  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.786   2.331   2.343  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.420   1.341   0.759  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.526   0.675  -0.595  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.563   1.320  -1.493  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.228   2.765  -1.723  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.771   3.743  -0.916  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.473   5.069  -1.089  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.616   5.487  -2.082  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.306   6.841  -2.274  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.056   4.507  -2.908  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.371   3.180  -2.714  0.00  0.00           C+0
HETATM   42  N   UNK     0      -1.302   0.815   1.516  0.00  0.00           N+0
HETATM   43  C   UNK     0      -0.075   1.412   1.829  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.221   1.450   3.077  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.903   1.994   0.898  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.676   3.438   0.550  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.790   3.838  -0.409  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.827   4.329   1.766  0.00  0.00           C+0
HETATM   49  N   UNK     0       1.085   1.215  -0.299  0.00  0.00           N+0
HETATM   50  C   UNK     0       1.745  -0.016  -0.431  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.615  -0.701  -1.454  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.974   0.140  -3.431  0.00  0.00           C+0
HETATM   53  O   UNK     0       7.195  -1.071  -3.296  0.00  0.00           O+0
HETATM   54  O   UNK     0       7.388   0.779  -4.590  0.00  0.00           O+0
HETATM   55  H   UNK     0       7.941   3.737   0.686  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.020   4.865  -0.308  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.459   3.983  -1.046  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.485   2.119   0.135  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.677   3.173  -1.067  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.475   2.650  -2.688  0.00  0.00           H+0
HETATM   61  H   UNK     0       9.162   2.081  -0.881  0.00  0.00           H+0
HETATM   62  H   UNK     0       9.152   0.931  -2.232  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.315   0.526  -0.657  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.418   1.515  -2.801  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.447  -0.757  -1.082  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.540  -1.587   0.337  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.714   0.172   1.443  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.506  -2.309   0.305  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.043  -2.654   1.118  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.216  -1.892   3.223  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.686  -1.198   2.522  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.452  -4.041   1.964  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.982  -3.735   3.642  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.124  -4.096   2.931  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.105  -2.443   2.339  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.025  -4.490   0.459  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.167  -3.313   1.597  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.247  -5.625   1.510  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.861  -4.948   1.216  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.751  -5.540  -1.196  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.616  -8.012  -0.768  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.038  -7.641   0.876  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.715  -7.092   0.326  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.724  -5.851  -2.214  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.776  -7.400  -1.386  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.834  -6.135  -0.601  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.196  -2.906  -1.175  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.548  -1.381   1.982  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.473  -1.807   2.329  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.572  -0.840   3.601  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.087  -2.551   3.132  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.437   0.955   0.419  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.795   0.167   1.960  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.130   1.809   2.010  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.183   2.427   0.488  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.540   0.780  -1.114  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.808  -0.368  -0.466  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.553   0.836  -2.497  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.551   1.267  -0.999  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.461   3.504  -0.111  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.904   5.854  -0.454  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.497   7.250  -1.771  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.382   4.854  -3.679  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.923   2.445  -3.372  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.494  -0.178   1.866  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.913   1.995   1.394  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.248   3.678   0.042  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.777   3.492  -0.058  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.878   4.950  -0.458  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.641   3.443  -1.431  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.075   4.200   2.393  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.772   4.088   2.295  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.880   5.403   1.516  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.675   1.617  -1.195  0.00  0.00           H+0
HETATM  115  H   UNK     0       8.359   0.910  -4.837  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3   58   59                                             
CONECT    3    2    4    5   60                                             
CONECT    4    3   61   62   63                                             
CONECT    5    3    6   52   64                                             
CONECT    6    5    7   65                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   66                                                  
CONECT   10    9   11   50   67                                             
CONECT   11   10   12   68   69                                             
CONECT   12   11   13   70   71                                             
CONECT   13   12   14   72   73                                             
CONECT   14   13   15   74   75                                             
CONECT   15   14   16   76                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23   77                                             
CONECT   19   18   20   78   79                                             
CONECT   20   19   21   22   80                                             
CONECT   21   20   81   82   83                                             
CONECT   22   20   84   85   86                                             
CONECT   23   18   24   87                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   88                                             
CONECT   27   26   89   90   91                                             
CONECT   28   26   29   30                                                  
CONECT   29   28   92   93   94                                             
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   42   95                                             
CONECT   33   32   34   96   97                                             
CONECT   34   33   35   98   99                                             
CONECT   35   34   36   41                                                  
CONECT   36   35   37  100                                                  
CONECT   37   36   38  101                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38  102                                                       
CONECT   40   38   41  103                                                  
CONECT   41   40   35  104                                                  
CONECT   42   32   43  105                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   49  106                                             
CONECT   46   45   47   48  107                                             
CONECT   47   46  108  109  110                                             
CONECT   48   46  111  112  113                                             
CONECT   49   45   50  114                                                  
CONECT   50   49   51   10                                                  
CONECT   51   50                                                            
CONECT   52    5   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52  115                                                       
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    2                                                            
CONECT   59    2                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    4                                                            
CONECT   64    5                                                            
CONECT   65    6                                                            
CONECT   66    9                                                            
CONECT   67   10                                                            
CONECT   68   11                                                            
CONECT   69   11                                                            
CONECT   70   12                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   13                                                            
CONECT   74   14                                                            
CONECT   75   14                                                            
CONECT   76   15                                                            
CONECT   77   18                                                            
CONECT   78   19                                                            
CONECT   79   19                                                            
CONECT   80   20                                                            
CONECT   81   21                                                            
CONECT   82   21                                                            
CONECT   83   21                                                            
CONECT   84   22                                                            
CONECT   85   22                                                            
CONECT   86   22                                                            
CONECT   87   23                                                            
CONECT   88   26                                                            
CONECT   89   27                                                            
CONECT   90   27                                                            
CONECT   91   27                                                            
CONECT   92   29                                                            
CONECT   93   29                                                            
CONECT   94   29                                                            
CONECT   95   32                                                            
CONECT   96   33                                                            
CONECT   97   33                                                            
CONECT   98   34                                                            
CONECT   99   34                                                            
CONECT  100   36                                                            
CONECT  101   37                                                            
CONECT  102   39                                                            
CONECT  103   40                                                            
CONECT  104   41                                                            
CONECT  105   42                                                            
CONECT  106   45                                                            
CONECT  107   46                                                            
CONECT  108   47                                                            
CONECT  109   47                                                            
CONECT  110   47                                                            
CONECT  111   48                                                            
CONECT  112   48                                                            
CONECT  113   48                                                            
CONECT  114   49                                                            
CONECT  115   54                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  232    0
END

RDKit          3D

115116  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3R)-3-Methyl-2-({[(3S,6S,9S,12S,15R)-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-3-(2-methylpropyl)-8-oxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)pentanoate	Generator

Chemical Formula

C₃₈H₆₁N₇O₉

Average Mass

759.9460 Da

Monoisotopic Mass

759.45308 Da

IUPAC Name

(2S,3R)-2-({[(3S,6S,9S,12S,15R)-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-3-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid

Traditional Name

(2S,3R)-2-({[(3S,6S,9S,12S,15R)-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-3-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)NC(=O)[C@@H](NC1=O)C(C)C)C(O)=O

InChI Identifier

InChI=1S/C38H61N7O9/c1-9-23(6)31(37(52)53)44-38(54)42-27-12-10-11-19-39-33(48)29(20-21(2)3)41-32(47)24(7)45(8)36(51)28(18-15-25-13-16-26(46)17-14-25)40-35(50)30(22(4)5)43-34(27)49/h13-14,16-17,21-24,27-31,46H,9-12,15,18-20H2,1-8H3,(H,39,48)(H,40,50)(H,41,47)(H,43,49)(H,52,53)(H2,42,44,54)/t23-,24+,27-,28+,29+,30+,31+/m1/s1

InChI Key

WPCJIMNKFPGERC-GHZAOGIZSA-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
Aphanizomenon flos-aquae	LOTUS Database	35616633
Aphanizomenon flos-aquae NIES-81	NPAtlas	11000037

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	1.62	ALOGPS
logP	2.44	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.88	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	235.37 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	199.76 m³·mol⁻¹	ChemAxon
Polarizability	81.3 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA007183

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8851940

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10676592

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Anabaenopeptin I (NP0003462)

MOL for NP0003462 (Anabaenopeptin I)

3D MOL for NP0003462 (Anabaenopeptin I)

3D SDF for NP0003462 (Anabaenopeptin I)

3D-SDF for NP0003462 (Anabaenopeptin I)

PDB for NP0003462 (Anabaenopeptin I)

3D PDB for NP0003462 (Anabaenopeptin I)

SMILES for NP0003462 (Anabaenopeptin I)

INCHI for NP0003462 (Anabaenopeptin I)

Structure for NP0003462 (Anabaenopeptin I)

3D Structure for NP0003462 (Anabaenopeptin I)