NP-MRD: Showing NP-Card for Anabaenopeptin 820 (NP0006354)

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Record Information

Version

2.0

Created at

2020-12-09 03:23:31 UTC

Updated at

2021-07-15 16:54:33 UTC

NP-MRD ID

NP0006354

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Anabaenopeptin 820

Provided By

NPAtlas

Description

Anabaenopeptin 820 is found in Microcystis sp. Based on a literature review very few articles have been published on 2-({[3-benzyl-2,5,11,14-tetrahydroxy-6,7-dimethyl-8-oxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119043D          

119121  0  0  0  0            999 V2000
    0.3981   -4.8145   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -3.8113    0.4880 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6130   -4.4912    1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579   -2.6449    0.8994 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9779   -1.8000    1.7259 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316   -0.4434    1.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    0.2266    2.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570    0.3901    0.5956 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1688    0.6979    0.7038 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797    0.1881   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583   -0.5577   -1.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766    0.4538   -0.2475 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3549   -0.0859   -1.2321 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5405   -0.7538   -0.6222 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3484    0.2180    0.1920 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5590   -0.4789    0.7902 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3611    0.4326    1.5721 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6234    0.5040    1.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3927   -0.3462    0.7237 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2931    1.4490    2.3673 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8173    0.9890   -2.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4350    2.1795   -2.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6795    0.6799   -3.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    1.6566    0.4661 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3376    2.5217   -0.6591 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4323    2.4436   -1.8595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8971    3.1121   -1.6239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9183    2.3285   -2.2416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    2.1996   -1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382    1.2540   -2.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146    3.1711   -0.8605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0188    4.4602   -1.6844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5925    5.5509   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9583    5.6953   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5905    6.6831   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7919    7.5632    0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108    7.4379    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8090    6.4404   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0655    2.7872   -0.2499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8614    1.6757   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0260    1.8814   -0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667    0.2556   -0.0213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9449   -0.2065    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5777   -0.0007    0.8837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806    1.1237    1.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7932   -1.1372    1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977   -1.5443    2.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519   -1.9722    0.1083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7855   -2.4584   -1.1171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9801   -3.3009   -0.8692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7230   -4.5580   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7969   -4.7002    1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5469   -5.8902    1.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981   -7.0227    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211   -6.8973   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3784   -5.6847   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612   -1.3889   -0.2751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073   -2.0402   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263   -2.1035   -1.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226   -5.4480   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431   -5.5319    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323   -4.4126   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237   -3.3672   -0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764   -4.0038    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349   -5.5422    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -4.4200    2.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626   -3.1375    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688   -2.3604    2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251   -0.1726   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    1.2910    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8847    1.0689    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779   -0.8147   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1369   -1.5361    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1460   -1.2291   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114    1.1376   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7309    0.5217    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955   -0.8671   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2514   -1.3170    1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8597   -1.1984    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5306   -0.1675   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1056    2.4561    2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0517    1.0867    2.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0691   -0.2474   -3.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    2.2440    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277    1.3340    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505    3.5702   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    2.2054   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    1.3788   -2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9636    2.9324   -2.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861    3.2807   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001    4.1533   -2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602    1.7917   -3.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794    3.4189   -0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879    4.8137   -2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995    4.2105   -2.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6113    4.9918   -1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6763    6.7239   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2662    8.3638    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629    8.1787    1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178    6.3866   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4139    3.5535    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6267   -0.4090   -0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7369   -1.1789    1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7334   -0.3089   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1994    0.5757    1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651    1.6359    1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1730    1.7571    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1140    0.6356    2.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619   -2.9552    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -3.1378   -1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9283   -1.6157   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4373   -3.4937   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7638   -2.6873   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0691   -3.8351    1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5985   -6.0298    2.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983   -7.9631    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484   -7.7650   -0.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2905   -5.6802   -1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -0.3809   -0.6202 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
 10 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  1  0  0  0  0
 17 18  2  3  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 58  4  1  0  0  0  0
 38 33  1  0  0  0  0
 56 51  1  0  0  0  0
  1 60  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  2 63  1  6  0  0  0
  3 64  1  0  0  0  0
  3 65  1  0  0  0  0
  3 66  1  0  0  0  0
  4 67  1  1  0  0  0
  5 68  1  0  0  0  0
  8 69  1  6  0  0  0
  9 70  1  0  0  0  0
 12 71  1  0  0  0  0
 13 72  1  6  0  0  0
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 15 75  1  0  0  0  0
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 19 79  1  0  0  0  0
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 57119  1  0  0  0  0
M  END

     RDKit          3D

119121  0  0  0  0  0  0  0  0999 V2000
    0.3981   -4.8145   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -3.8113    0.4880 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6130   -4.4912    1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579   -2.6449    0.8994 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9779   -1.8000    1.7259 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316   -0.4434    1.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    0.2266    2.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570    0.3901    0.5956 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1688    0.6979    0.7038 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797    0.1881   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583   -0.5577   -1.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766    0.4538   -0.2475 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3549   -0.0859   -1.2321 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5405   -0.7538   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484    0.2180    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5590   -0.4789    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3611    0.4326    1.5721 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6234    0.5040    1.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3927   -0.3462    0.7237 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119043D          

119121  0  0  0  0            999 V2000
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    1.8349   -5.5422    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075   -4.4200    2.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626   -3.1375    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688   -2.3604    2.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251   -0.1726   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533    1.2910    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1369   -1.5361    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1460   -1.2291   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7309    0.5217    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955   -0.8671   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2514   -1.3170    1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1056    2.4561    2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9372    2.2440    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9636    2.9324   -2.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
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 57119  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006354

> <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])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H60N10O8/c1-25(2)33-37(55)46-30(21-20-27-14-7-5-8-15-27)38(56)51(4)26(3)34(52)47-32(24-28-16-9-6-10-17-28)35(53)44-22-12-11-18-29(36(54)50-33)48-41(59)49-31(39(57)58)19-13-23-45-40(42)43/h5-10,14-17,25-26,29-33H,11-13,18-24H2,1-4H3,(H,44,53)(H,46,55)(H,47,52)(H,50,54)(H,57,58)(H4,42,43,45)(H2,48,49,59)/t26-,29+,30+,31+,32+,33+/m0/s1

> <INCHI_KEY>
OVNYDRLDOUTKRF-UHFFFAOYSA-N

> <FORMULA>
C41H60N10O8

> <MOLECULAR_WEIGHT>
820.993

> <EXACT_MASS>
820.459558932

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
88.29212854674724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
-0.799613221251559

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.980849873021898

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4892351963780013

> <JCHEM_PKA_STRONGEST_BASIC>
11.23948109895059

> <JCHEM_POLAR_SURFACE_AREA>
279.53999999999996

> <JCHEM_REFRACTIVITY>
218.25919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

119121  0  0  0  0  0  0  0  0999 V2000
    0.3981   -4.8145   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -3.8113    0.4880 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6130   -4.4912    1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579   -2.6449    0.8994 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9779   -1.8000    1.7259 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316   -0.4434    1.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    0.2266    2.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570    0.3901    0.5956 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1688    0.6979    0.7038 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797    0.1881   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583   -0.5577   -1.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766    0.4538   -0.2475 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3549   -0.0859   -1.2321 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5405   -0.7538   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484    0.2180    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5590   -0.4789    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3611    0.4326    1.5721 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6234    0.5040    1.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3927   -0.3462    0.7237 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2931    1.4490    2.3673 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8173    0.9890   -2.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4350    2.1795   -2.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6795    0.6799   -3.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    1.6566    0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376    2.5217   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    2.4436   -1.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971    3.1121   -1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183    2.3285   -2.2416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    2.1996   -1.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382    1.2540   -2.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146    3.1711   -0.8605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0188    4.4602   -1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925    5.5509   -0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9583    5.6953   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5905    6.6831   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7919    7.5632    0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108    7.4379    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8090    6.4404   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0655    2.7872   -0.2499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8614    1.6757   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0260    1.8814   -0.9225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667    0.2556   -0.0213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9449   -0.2065    0.7443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5777   -0.0007    0.8837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806    1.1237    1.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7932   -1.1372    1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977   -1.5443    2.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519   -1.9722    0.1083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7855   -2.4584   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801   -3.3009   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7230   -4.5580   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7969   -4.7002    1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5469   -5.8902    1.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981   -7.0227    1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211   -6.8973   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3784   -5.6847   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
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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       0.398  -4.814  -0.378  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.068  -3.811   0.488  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.613  -4.491   1.720  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.158  -2.645   0.899  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.978  -1.800   1.726  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.232  -0.443   1.703  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.990   0.227   2.776  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.757   0.390   0.596  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.169   0.698   0.704  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.080   0.188  -0.257  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.658  -0.558  -1.206  0.00  0.00           O+0
HETATM   12  N   UNK     0       5.477   0.454  -0.248  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.355  -0.086  -1.232  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.540  -0.754  -0.622  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.348   0.218   0.192  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.559  -0.479   0.790  0.00  0.00           C+0
HETATM   17  N   UNK     0      10.361   0.433   1.572  0.00  0.00           N+0
HETATM   18  C   UNK     0      11.623   0.504   1.553  0.00  0.00           C+0
HETATM   19  N   UNK     0      12.393  -0.346   0.724  0.00  0.00           N+0
HETATM   20  N   UNK     0      12.293   1.449   2.367  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.817   0.989  -2.186  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.435   2.180  -2.067  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.680   0.680  -3.219  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.937   1.657   0.466  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.338   2.522  -0.659  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.432   2.444  -1.859  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.897   3.112  -1.624  0.00  0.00           C+0
HETATM   28  N   UNK     0      -1.918   2.329  -2.242  0.00  0.00           N+0
HETATM   29  C   UNK     0      -3.248   2.200  -1.797  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.938   1.254  -2.207  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.815   3.171  -0.861  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.019   4.460  -1.684  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.593   5.551  -0.890  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.958   5.695  -0.832  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.590   6.683  -0.119  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.792   7.563   0.566  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.411   7.438   0.522  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.809   6.440  -0.200  0.00  0.00           C+0
HETATM   39  N   UNK     0      -5.066   2.787  -0.250  0.00  0.00           N+0
HETATM   40  C   UNK     0      -5.861   1.676  -0.380  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.026   1.881  -0.923  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.667   0.256  -0.021  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.945  -0.207   0.744  0.00  0.00           C+0
HETATM   44  N   UNK     0      -4.578  -0.001   0.884  0.00  0.00           N+0
HETATM   45  C   UNK     0      -4.281   1.124   1.804  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.793  -1.137   1.039  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.698  -1.544   2.288  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.052  -1.972   0.108  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.785  -2.458  -1.117  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.980  -3.301  -0.869  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.723  -4.558  -0.153  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.797  -4.700   1.206  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.547  -5.890   1.861  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.198  -7.023   1.119  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.121  -6.897  -0.232  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.378  -5.685  -0.869  0.00  0.00           C+0
HETATM   57  N   UNK     0      -1.761  -1.389  -0.275  0.00  0.00           N+0
HETATM   58  C   UNK     0      -0.507  -2.040  -0.237  0.00  0.00           C+0
HETATM   59  O   UNK     0       0.126  -2.103  -1.366  0.00  0.00           O+0
HETATM   60  H   UNK     0       1.223  -5.448  -0.822  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.243  -5.532   0.178  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.132  -4.413  -1.261  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.924  -3.367  -0.061  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.576  -4.004   2.038  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.835  -5.542   1.447  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.908  -4.420   2.564  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.563  -3.138   1.623  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.469  -2.360   2.502  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.625  -0.173  -0.325  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.553   1.291   1.474  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.885   1.069   0.509  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.778  -0.815  -1.843  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.137  -1.536   0.078  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.146  -1.229  -1.427  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.611   1.138  -0.329  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.731   0.522   1.071  0.00  0.00           H+0
HETATM   77  H   UNK     0      10.195  -0.867  -0.030  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.251  -1.317   1.433  0.00  0.00           H+0
HETATM   79  H   UNK     0      12.860  -1.198   1.127  0.00  0.00           H+0
HETATM   80  H   UNK     0      12.531  -0.168  -0.315  0.00  0.00           H+0
HETATM   81  H   UNK     0      12.106   2.456   2.400  0.00  0.00           H+0
HETATM   82  H   UNK     0      13.052   1.087   2.995  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.069  -0.247  -3.327  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.937   2.244   1.409  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.128   1.334   0.318  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.450   3.570  -0.321  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.351   2.205  -1.017  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.304   1.379  -2.142  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.964   2.932  -2.704  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.086   3.281  -0.526  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.800   4.153  -2.031  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.660   1.792  -3.116  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.079   3.419  -0.037  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.088   4.814  -2.119  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.699   4.210  -2.535  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.611   4.992  -1.378  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.676   6.724  -0.126  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.266   8.364   1.142  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.863   8.179   1.094  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.718   6.387  -0.199  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.414   3.554   0.425  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.627  -0.409  -0.872  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.737  -1.179   1.177  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.733  -0.309  -0.024  0.00  0.00           H+0
HETATM  105  H   UNK     0      -7.199   0.576   1.487  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.365   1.636   1.534  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.173   1.757   1.968  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.114   0.636   2.803  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.762  -2.955   0.622  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.076  -3.138  -1.721  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.928  -1.616  -1.826  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.437  -3.494  -1.891  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.764  -2.687  -0.367  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.069  -3.835   1.787  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.598  -6.030   2.930  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.998  -7.963   1.608  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.848  -7.765  -0.853  0.00  0.00           H+0
HETATM  118  H   UNK     0      -4.290  -5.680  -1.958  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.784  -0.381  -0.620  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3    4   63                                             
CONECT    3    2   64   65   66                                             
CONECT    4    2    5   58   67                                             
CONECT    5    4    6   68                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   24   69                                             
CONECT    9    8   10   70                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   71                                                  
CONECT   13   12   14   21   72                                             
CONECT   14   13   15   73   74                                             
CONECT   15   14   16   75   76                                             
CONECT   16   15   17   77   78                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   79   80                                                  
CONECT   20   18   81   82                                                  
CONECT   21   13   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   83                                                       
CONECT   24    8   25   84   85                                             
CONECT   25   24   26   86   87                                             
CONECT   26   25   27   88   89                                             
CONECT   27   26   28   90   91                                             
CONECT   28   27   29   92                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39   93                                             
CONECT   32   31   33   94   95                                             
CONECT   33   32   34   38                                                  
CONECT   34   33   35   96                                                  
CONECT   35   34   36   97                                                  
CONECT   36   35   37   98                                                  
CONECT   37   36   38   99                                                  
CONECT   38   37   33  100                                                  
CONECT   39   31   40  101                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44  102                                             
CONECT   43   42  103  104  105                                             
CONECT   44   42   45   46                                                  
CONECT   45   44  106  107  108                                             
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   57  109                                             
CONECT   49   48   50  110  111                                             
CONECT   50   49   51  112  113                                             
CONECT   51   50   52   56                                                  
CONECT   52   51   53  114                                                  
CONECT   53   52   54  115                                                  
CONECT   54   53   55  116                                                  
CONECT   55   54   56  117                                                  
CONECT   56   55   51  118                                                  
CONECT   57   48   58  119                                                  
CONECT   58   57   59    4                                                  
CONECT   59   58                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    2                                                            
CONECT   64    3                                                            
CONECT   65    3                                                            
CONECT   66    3                                                            
CONECT   67    4                                                            
CONECT   68    5                                                            
CONECT   69    8                                                            
CONECT   70    9                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   14                                                            
CONECT   74   14                                                            
CONECT   75   15                                                            
CONECT   76   15                                                            
CONECT   77   16                                                            
CONECT   78   16                                                            
CONECT   79   19                                                            
CONECT   80   19                                                            
CONECT   81   20                                                            
CONECT   82   20                                                            
CONECT   83   23                                                            
CONECT   84   24                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   25                                                            
CONECT   88   26                                                            
CONECT   89   26                                                            
CONECT   90   27                                                            
CONECT   91   27                                                            
CONECT   92   28                                                            
CONECT   93   31                                                            
CONECT   94   32                                                            
CONECT   95   32                                                            
CONECT   96   34                                                            
CONECT   97   35                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   38                                                            
CONECT  101   39                                                            
CONECT  102   42                                                            
CONECT  103   43                                                            
CONECT  104   43                                                            
CONECT  105   43                                                            
CONECT  106   45                                                            
CONECT  107   45                                                            
CONECT  108   45                                                            
CONECT  109   48                                                            
CONECT  110   49                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   50                                                            
CONECT  114   52                                                            
CONECT  115   53                                                            
CONECT  116   54                                                            
CONECT  117   55                                                            
CONECT  118   56                                                            
CONECT  119   57                                                            
MASTER        0    0    0    0    0    0    0    0  119    0  242    0
END

RDKit          3D

119121  0  0  0  0  0  0  0  0999 V2000
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    0.9899    0.2266    2.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570    0.3901    0.5956 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1688    0.6979    0.7038 N   0  0  0  0  0  0  0  0  0  0  0  0
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 56118  1  0
 57119  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-({[3-benzyl-2,5,11,14-tetrahydroxy-6,7-dimethyl-8-oxo-9-(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoate	Generator

Chemical Formula

C₄₁H₆₀N₁₀O₈

Average Mass

820.9930 Da

Monoisotopic Mass

820.45956 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(C)C1NC(=O)C(CCCCNC(=O)C(CC2=CC=CC=C2)NC(=O)C(C)N(C)C(=O)C(CCC2=CC=CC=C2)NC1=O)NC(=O)NC(CCCN=C(N)N)C(O)=O

InChI Identifier

InChI=1S/C41H60N10O8/c1-25(2)33-37(55)46-30(21-20-27-14-7-5-8-15-27)38(56)51(4)26(3)34(52)47-32(24-28-16-9-6-10-17-28)35(53)44-22-12-11-18-29(36(54)50-33)48-41(59)49-31(39(57)58)19-13-23-45-40(42)43/h5-10,14-17,25-26,29-33H,11-13,18-24H2,1-4H3,(H,44,53)(H,46,55)(H,47,52)(H,50,54)(H,57,58)(H4,42,43,45)(H2,48,49,59)

InChI Key

OVNYDRLDOUTKRF-UHFFFAOYSA-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
Microcystis sp.	NPAtlas	16678305

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	0.8	ALOGPS
logP	-0.8	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	11.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	279.54 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	218.26 m³·mol⁻¹	ChemAxon
Polarizability	88.29 Å³	ChemAxon
Number of Rings	3	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

NPA027640

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683919

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Anabaenopeptin 820 (NP0006354)

MOL for NP0006354 (Anabaenopeptin 820)

3D MOL for NP0006354 (Anabaenopeptin 820)

3D SDF for NP0006354 (Anabaenopeptin 820)

3D-SDF for NP0006354 (Anabaenopeptin 820)

PDB for NP0006354 (Anabaenopeptin 820)

3D PDB for NP0006354 (Anabaenopeptin 820)

SMILES for NP0006354 (Anabaenopeptin 820)

INCHI for NP0006354 (Anabaenopeptin 820)

Structure for NP0006354 (Anabaenopeptin 820)

3D Structure for NP0006354 (Anabaenopeptin 820)