NP-MRD: Showing NP-Card for 3-[(6s,15r,21r,24r,27r,30s)-3,21,27-tribenzyl-5,14,23,26,29-pentahydroxy-2,11,20-trioxo-24-(sec-butyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-12-yl]propanimidic acid (NP0254227)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 18:19:16 UTC

Updated at

2022-09-07 18:19:17 UTC

NP-MRD ID

NP0254227

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(6s,15r,21r,24r,27r,30s)-3,21,27-tribenzyl-5,14,23,26,29-pentahydroxy-2,11,20-trioxo-24-(sec-butyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-12-yl]propanimidic acid

Description

Phakellistatin 11 belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 3-[(6s,15r,21r,24r,27r,30s)-3,21,27-tribenzyl-5,14,23,26,29-pentahydroxy-2,11,20-trioxo-24-(sec-butyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-12-yl]propanimidic acid was first documented in 2001 (PMID: 11473416). Based on a literature review very few articles have been published on Phakellistatin 11.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072220192D          

 71 77  0  0  1  0            999 V2000
    4.5537   -0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117   -0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9727   -0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7307   -0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8755    0.3770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5364    0.8708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1844    0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662   -0.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506    0.6660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5986    0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4804   -0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1284   -1.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0102   -1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2440   -2.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5960   -1.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7142   -0.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0688    1.4825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8881    1.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3819    0.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    2.3377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9948    2.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9838    3.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9814    3.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7198    2.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2304    3.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0435    3.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9246    4.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4352    5.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2517    4.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7623    5.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5788    5.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8846    4.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3740    4.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5575    4.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1081    4.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0109    5.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6719    5.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529    5.6758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9875    6.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1626    6.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8260    5.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919    5.1821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9439    5.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041    6.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    5.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5297    5.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6479    6.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999    7.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337    6.9186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    8.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0595    4.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403    4.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    5.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148    3.7151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1336    3.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446    2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    2.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085    3.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849    2.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    1.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6932    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    1.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    0.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496    0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    1.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543    1.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    1.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    1.5217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565    0.2087    0.0000 O   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
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 35 27  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 51 45  1  4  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 54 58  1  6  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  6  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 63 68  1  0  0  0  0
 61 69  1  0  0  0  0
 69 70  2  0  0  0  0
  5 70  1  0  0  0  0
 70 71  1  4  0  0  0
M  END

     RDKit          3D

138144  0  0  0  0  0  0  0  0999 V2000
    1.7868    9.3928    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721    8.4646    1.3515 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    7.4405    1.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    7.5483    2.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    6.1206    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402    6.1695   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451    4.8078   -0.6891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1595    4.8052   -1.7134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654    4.5061   -1.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1218    4.5976   -2.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646    4.0395   -0.4912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3370    5.2252    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8591    5.3073    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146    4.7603   -0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3936    3.5349   -0.7816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7112    2.1690   -0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3615    1.8048   -1.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270    1.0785    0.0226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5885    0.7310    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2309    1.8296    1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9830    2.2003    2.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6398    3.2075    3.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6089    3.9181    2.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8974    3.5814    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2212    2.5536    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580    0.0526   -0.7243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833   -1.1393   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921   -1.5724   -1.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416   -2.3226   -0.3110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2070   -2.9337   -1.4160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0840   -1.8214   -1.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1500   -3.9727   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0330   -4.4368   -1.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482   -3.1855    0.3689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894   -3.9042    0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -4.8633    1.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025   -3.8910    0.6144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0625   -4.5290   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691   -5.9195   -0.7228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8562   -6.2442   -1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -7.5406   -1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110   -8.5741   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292   -8.2527   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484   -6.9532   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773   -2.6458    0.7492 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735   -1.9527    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959   -0.5205    0.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688   -2.4336    0.8803 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8197   -3.7886    1.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   -3.4319    2.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5566   -1.8971    3.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278   -1.6708    1.8710 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   -1.0020    1.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925   -1.2631    2.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1533   -0.0627    0.7310 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6469   -0.7542   -0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7426   -1.7159   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0502   -1.3181   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0559   -2.2357    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626   -3.5832    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4498   -3.9834    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4558   -3.0726   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071    1.1108    0.5239 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    2.1327    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    3.4318    0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715    2.2039   -0.4979 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6153    1.0525   -1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    1.4389   -2.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9145    2.8603   -2.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    3.3296   -1.3997 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320    4.5318   -1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376    5.5155   -2.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046    7.8830    2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9518    5.3624    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537    5.8869    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    6.8351   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    6.5991    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    4.0757    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870    4.3875   -3.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208    3.2661    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453    5.1060    1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750    6.1863   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2270    6.3265    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2328    4.6860    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676    4.5954   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8197    5.4732   -1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381    1.4774    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3383    0.2679    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3895   -0.0508    1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238    1.6546    3.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660    3.4246    4.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1356    4.7184    3.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6699    4.1638    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4954    2.3521   -0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997   -1.1777   -2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1520   -1.9645    0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5376   -3.3771   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9339   -1.6135   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4502   -2.0908   -2.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300   -0.8754   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5891   -4.8465   -0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320   -3.5484   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6091   -4.1535   -2.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0833   -4.0812   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1193   -5.5560   -2.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7267   -5.6452    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1964   -4.6529    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443   -4.5460   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -3.9504   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244   -5.4742   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281   -7.8045   -1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082   -9.5959   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054   -9.0746    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -6.7419    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715   -0.0952    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0895   -2.4316   -0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158   -4.6303    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -3.8878    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506   -3.9177    3.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213   -3.6401    3.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428   -1.6931    3.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051   -1.3962    2.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2081    0.2370    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1073    0.0735   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8758   -1.2648   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2996   -0.2765   -0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0797   -1.9293    0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5341   -4.3190    0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2232   -5.0214    0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097   -3.3356   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    3.6336    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    2.2682    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    0.0834   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909    0.9656   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4020    0.7852   -2.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454    1.4737   -3.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    2.8360   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0091    3.5095   -3.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0
 32 30  1  0
 30 31  1  0
 30 29  1  0
 29 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 37 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 55 63  1  0
 63 64  2  3
 64 65  1  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 71  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 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  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 44 39  1  0
 52 48  1  0
 62 57  1  0
 70 66  1  0
 15 11  1  0
 25 20  1  0
 33103  1  0
 33104  1  0
 33105  1  0
 32101  1  0
 32102  1  0
 30 97  1  6
 31 98  1  0
 31 99  1  0
 31100  1  0
 29 96  1  1
 36106  1  0
 37107  1  1
 38108  1  0
 38109  1  0
 40110  1  0
 41111  1  0
 42112  1  0
 43113  1  0
 44114  1  0
 47115  1  0
 48116  1  6
 49117  1  0
 49118  1  0
 50119  1  0
 50120  1  0
 51121  1  0
 51122  1  0
 55123  1  1
 56124  1  0
 56125  1  0
 58126  1  0
 59127  1  0
 60128  1  0
 61129  1  0
 62130  1  0
 65131  1  0
 66132  1  1
 67133  1  0
 67134  1  0
 68135  1  0
 68136  1  0
 69137  1  0
 69138  1  0
  7 78  1  1
  6 76  1  0
  6 77  1  0
  5 74  1  0
  5 75  1  0
  4 73  1  0
  2  1  1  0
 10 79  1  0
 11 80  1  1
 12 81  1  0
 12 82  1  0
 13 83  1  0
 13 84  1  0
 14 85  1  0
 14 86  1  0
 18 87  1  1
 19 88  1  0
 19 89  1  0
 21 90  1  0
 22 91  1  0
 23 92  1  0
 24 93  1  0
 25 94  1  0
 28 95  1  0
M  END


  Mrv1652309072220192D          

 71 77  0  0  1  0            999 V2000
    4.5537   -0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3117   -0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9727   -0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7307   -0.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8755    0.3770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5364    0.8708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1844    0.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662   -0.4563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9506    0.6660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5986    0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4804   -0.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1284   -1.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0102   -1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2440   -2.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5960   -1.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7142   -0.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0688    1.4825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8881    1.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3819    0.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    2.3377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9948    2.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9838    3.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9814    3.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7198    2.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2304    3.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0435    3.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9246    4.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4352    5.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2517    4.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7623    5.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5788    5.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8846    4.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3740    4.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5575    4.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1081    4.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0109    5.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6719    5.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529    5.6758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9875    6.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1626    6.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8260    5.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919    5.1821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9439    5.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8041    6.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    5.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5297    5.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6479    6.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999    7.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337    6.9186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    8.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0595    4.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2403    4.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    5.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148    3.7151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1336    3.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446    2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    2.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4085    3.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8979    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849    2.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    1.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6932    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    1.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    0.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496    0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    1.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543    1.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    1.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    1.5217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4565    0.2087    0.0000 O   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
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 35 27  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 51 45  1  4  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 54 58  1  6  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  6  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 63 68  1  0  0  0  0
 61 69  1  0  0  0  0
 69 70  2  0  0  0  0
  5 70  1  0  0  0  0
 70 71  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0254227

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)[C@H]1N=C(O)[C@@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C(=O)C(CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C(=O)C(CCC(O)=N)N=C(O)[C@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C53H67N9O9/c1-3-33(2)45-50(68)58-40(32-36-20-11-6-12-21-36)53(71)61-28-14-22-41(61)47(65)55-37(25-26-44(54)63)51(69)60-27-13-24-43(60)49(67)57-39(31-35-18-9-5-10-19-35)52(70)62-29-15-23-42(62)48(66)56-38(46(64)59-45)30-34-16-7-4-8-17-34/h4-12,16-21,33,37-43,45H,3,13-15,22-32H2,1-2H3,(H2,54,63)(H,55,65)(H,56,66)(H,57,67)(H,58,68)(H,59,64)/t33?,37?,38-,39?,40-,41-,42+,43+,45-/m1/s1

> <INCHI_KEY>
ZIGSHEPERCJQHS-QVLQUSAYSA-N

> <FORMULA>
C53H67N9O9

> <MOLECULAR_WEIGHT>
974.173

> <EXACT_MASS>
973.506174773

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
102.66002041097025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(6S,15R,21R,24R,27R,30S)-3,21,27-tribenzyl-24-(butan-2-yl)-5,14,23,26,29-pentahydroxy-2,11,20-trioxo-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0^{6,10}.0^{15,19}]tritriaconta-4,13,22,25,28-pentaen-12-yl]propanimidic acid

> <JCHEM_LOGP>
3.8212505811039765

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.384523956550893

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5089768929471461

> <JCHEM_PKA_STRONGEST_BASIC>
12.709365434527275

> <JCHEM_POLAR_SURFACE_AREA>
267.96

> <JCHEM_REFRACTIVITY>
275.05780000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(6S,15R,21R,24R,27R,30S)-3,21,27-tribenzyl-5,14,23,26,29-pentahydroxy-2,11,20-trioxo-24-(sec-butyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0^{6,10}.0^{15,19}]tritriaconta-4,13,22,25,28-pentaen-12-yl]propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       8.500  -1.140   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.915  -1.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.149  -0.826   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.564  -1.433   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.968   0.704   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      12.201   1.625   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      13.411   0.672   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.190  -0.852   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.841   1.243   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.051   0.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.830  -1.234   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.040  -2.187   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.819  -3.711   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.389  -4.282   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.179  -3.329   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.400  -1.805   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      15.062   2.767   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      16.591   2.949   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.513   1.715   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      17.199   4.364   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.657   4.859   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.636   6.399   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.765   7.027   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      16.277   5.597   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      17.230   6.807   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      18.748   7.068   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.659   8.237   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.612   9.447   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.136   9.226   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.090  10.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.614  10.215   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.185   8.785   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.232   7.575   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.707   7.796   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      15.135   8.458   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      14.954   9.987   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      16.187  10.909   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.539  10.595   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.043  12.053   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.503  12.033   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.875  10.161   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      12.305   9.673   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      11.095  10.626   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.834  12.144   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.665  10.055   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.456  11.008   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.676  12.533   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.467  13.486   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       6.036  12.915   0.000  0.00  0.00           N+0
HETATM   50  O   UNK     0       7.687  15.010   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0       9.444   8.531   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       7.915   8.350   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.993   9.584   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       7.308   6.935   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.849   6.439   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.870   4.900   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.741   4.271   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0       8.229   5.701   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0       7.276   4.491   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       5.758   4.230   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       7.847   3.061   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       6.894   1.852   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.370   2.072   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.417   0.863   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       2.893   1.083   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.322   2.514   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       3.275   3.723   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.799   3.503   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0       9.371   2.841   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0       9.553   1.311   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       8.319   0.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   70                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    9   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   27   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   38   43                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   51                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   45   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   58                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   54   59                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   69                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   63                                                       
CONECT   69   61   70                                                       
CONECT   70   69    5   71                                                  
CONECT   71   70                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  154    0
END

View in JSmol

Synonyms

Value	Source
Phakellistatin-11	MeSH

Chemical Formula

C₅₃H₆₇N₉O₉

Average Mass

974.1730 Da

Monoisotopic Mass

973.50617 Da

IUPAC Name

3-[(6S,15R,21R,24R,27R,30S)-3,21,27-tribenzyl-24-(butan-2-yl)-5,14,23,26,29-pentahydroxy-2,11,20-trioxo-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0^{6,10}.0^{15,19}]tritriaconta-4,13,22,25,28-pentaen-12-yl]propanimidic acid

Traditional Name

3-[(6S,15R,21R,24R,27R,30S)-3,21,27-tribenzyl-5,14,23,26,29-pentahydroxy-2,11,20-trioxo-24-(sec-butyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0^{6,10}.0^{15,19}]tritriaconta-4,13,22,25,28-pentaen-12-yl]propanimidic acid

CAS Registry Number

Not Available

SMILES

CCC(C)[C@H]1N=C(O)[C@@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C(=O)C(CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C(=O)C(CCC(O)=N)N=C(O)[C@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)N=C1O

InChI Identifier

InChI=1S/C53H67N9O9/c1-3-33(2)45-50(68)58-40(32-36-20-11-6-12-21-36)53(71)61-28-14-22-41(61)47(65)55-37(25-26-44(54)63)51(69)60-27-13-24-43(60)49(67)57-39(31-35-18-9-5-10-19-35)52(70)62-29-15-23-42(62)48(66)56-38(46(64)59-45)30-34-16-7-4-8-17-34/h4-12,16-21,33,37-43,45H,3,13-15,22-32H2,1-2H3,(H2,54,63)(H,55,65)(H,56,66)(H,57,67)(H,58,68)(H,59,64)/t33?,37?,38-,39?,40-,41-,42+,43+,45-/m1/s1

InChI Key

ZIGSHEPERCJQHS-QVLQUSAYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Primary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.82	ChemAxon
pKa (Strongest Acidic)	-0.51	ChemAxon
pKa (Strongest Basic)	12.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	267.96 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	275.06 m³·mol⁻¹	ChemAxon
Polarizability	102.66 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

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

101927059

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pettit GR, Lippert JW 3rd, Taylor SR, Tan R, Williams MD: Synthesis of phakellistatin 11: a micronesia (Chuuk) marine sponge cyclooctapeptide. J Nat Prod. 2001 Jul;64(7):883-91. doi: 10.1021/np0100441. [PubMed:11473416 ]
LOTUS database [Link]

Showing NP-Card for 3-[(6s,15r,21r,24r,27r,30s)-3,21,27-tribenzyl-5,14,23,26,29-pentahydroxy-2,11,20-trioxo-24-(sec-butyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-12-yl]propanimidic acid (NP0254227)

MOL for NP0254227 (3-[(6s,15r,21r,24r,27r,30s)-3,21,27-tribenzyl-5,14,23,26,29-pentahydroxy-2,11,20-trioxo-24-(sec-butyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-12-yl]propanimidic acid)

3D MOL for NP0254227 (3-[(6s,15r,21r,24r,27r,30s)-3,21,27-tribenzyl-5,14,23,26,29-pentahydroxy-2,11,20-trioxo-24-(sec-butyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-12-yl]propanimidic acid)

3D SDF for NP0254227 (3-[(6s,15r,21r,24r,27r,30s)-3,21,27-tribenzyl-5,14,23,26,29-pentahydroxy-2,11,20-trioxo-24-(sec-butyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-12-yl]propanimidic acid)

3D-SDF for NP0254227 (3-[(6s,15r,21r,24r,27r,30s)-3,21,27-tribenzyl-5,14,23,26,29-pentahydroxy-2,11,20-trioxo-24-(sec-butyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-12-yl]propanimidic acid)

PDB for NP0254227 (3-[(6s,15r,21r,24r,27r,30s)-3,21,27-tribenzyl-5,14,23,26,29-pentahydroxy-2,11,20-trioxo-24-(sec-butyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-12-yl]propanimidic acid)

3D PDB for NP0254227 (3-[(6s,15r,21r,24r,27r,30s)-3,21,27-tribenzyl-5,14,23,26,29-pentahydroxy-2,11,20-trioxo-24-(sec-butyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-12-yl]propanimidic acid)

SMILES for NP0254227 (3-[(6s,15r,21r,24r,27r,30s)-3,21,27-tribenzyl-5,14,23,26,29-pentahydroxy-2,11,20-trioxo-24-(sec-butyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-12-yl]propanimidic acid)

INCHI for NP0254227 (3-[(6s,15r,21r,24r,27r,30s)-3,21,27-tribenzyl-5,14,23,26,29-pentahydroxy-2,11,20-trioxo-24-(sec-butyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-12-yl]propanimidic acid)

Structure for NP0254227 (3-[(6s,15r,21r,24r,27r,30s)-3,21,27-tribenzyl-5,14,23,26,29-pentahydroxy-2,11,20-trioxo-24-(sec-butyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-12-yl]propanimidic acid)

3D Structure for NP0254227 (3-[(6s,15r,21r,24r,27r,30s)-3,21,27-tribenzyl-5,14,23,26,29-pentahydroxy-2,11,20-trioxo-24-(sec-butyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaen-12-yl]propanimidic acid)