Np mrd loader

Showing NP-Card for Pitipeptolide B (NP0003640)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2020-12-09 00:49:58 UTC
Updated at2021-07-15 16:46:58 UTC
NP-MRD IDNP0003640
Secondary Accession NumbersNone
Natural Product Identification
Common NamePitipeptolide B
Provided ByNPAtlasNPAtlas Logo
Description Pitipeptolide B is found in Lyngbya majuscula. Based on a literature review very few articles have been published on (3S,9S,13S,16S,19S,24aS)-16-benzyl-3,19-bis[(2S)-butan-2-yl]-1,4,11-trihydroxy-10,10,15-trimethyl-9-(pent-4-en-1-yl)-13-(propan-2-yl)-3H,6H,7H,9H,10H,13H,14H,15H,16H,17H,19H,20H,22H,23H,24H,24aH-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-7,14,17,20-tetrone.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003640 (Pitipeptolide B)


  Mrv1652307012117103D          

125127  0  0  0  0            999 V2000
    8.4619   -0.6340   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9389    0.5074   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1118    1.3197   -1.6248 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6903    1.4940   -1.0646 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1524    0.0799   -0.9286 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7594    0.0050   -0.3915 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6388    0.5944    0.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6011    1.9221    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2766    2.4042    2.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940    2.8718    0.3363 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6489    4.1459    0.9615 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882    5.2443    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    6.3988    0.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494    5.1632    0.0677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4021    5.0700    1.2845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0733    3.8543    2.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572    6.2806    2.1707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8619    6.2867    3.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    4.1398   -0.9252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059    3.2803   -1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335    2.0279   -1.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    3.5520   -1.5355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5930    4.9747   -1.6539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0625    4.9828   -1.2450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0749    3.9287   -0.1695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1884    2.8924   -0.6941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197    1.5169   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983    1.1235    0.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668    0.4276   -1.4833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3926   -0.0819   -1.9846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2944   -0.6482   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167    1.0994   -2.6324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4665    0.6522   -3.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -0.4761   -1.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017   -1.6971   -1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230   -2.0985   -2.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160   -2.8276   -0.3667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4625   -2.4201    1.0373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9573   -3.5199    1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2964   -3.8268    2.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353   -4.8349    2.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179   -5.5854    3.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -5.2951    3.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544   -4.2817    2.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586   -4.0810   -0.5939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -5.2610   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -4.3645   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317   -5.1042   -2.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -4.0298   -0.3513 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4028   -5.1982    0.6064 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4507   -6.4975   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -5.0332    1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   -2.7755    0.3008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766   -1.6458   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648   -0.6031   -0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -1.4997   -0.2189 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0535   -2.2013   -1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790   -1.8555    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2987   -0.9964   -2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0576   -1.2126   -0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1034    0.8684    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0979    0.8359   -2.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5411    2.3343   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1503    2.0800   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8023    1.9675   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330   -0.2865   -2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8906   -0.4572   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    0.3933   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    2.3535    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    2.9796   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    4.2888    1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    6.1331   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726    5.0566    1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497    3.6743    2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264    3.9146    2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702    2.9779    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194    6.2549    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    7.2153    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156    5.5835    3.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020    6.1216    4.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    7.3011    3.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438    4.0624   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127    3.0949   -2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    5.7107   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827    5.3290   -2.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328    4.6726   -2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3666    5.9681   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797    4.3039    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1265    3.5929   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310    0.9610   -2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -0.7788   -2.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3266   -0.2398   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043   -0.4033    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181   -1.7560   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100    1.3941   -3.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854    1.9475   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2589    1.1115   -2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5785   -0.4579   -3.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6537    0.9730   -4.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812   -2.9422   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177   -2.0688    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168   -1.5876    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175   -3.2573    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7713   -5.1054    2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798   -6.3781    4.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -5.8466    4.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123   -4.0202    2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -5.8783   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -4.9841   -0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499   -5.9112    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -4.1699   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -5.3162    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426   -6.9564   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -6.3054   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969   -7.2357    0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791   -4.6200    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160   -6.0377    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097   -4.4062    2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644   -2.7183    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409   -3.3075   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1739   -2.0792   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -1.7278   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964   -0.9947    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868   -2.1565    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.7187    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 37 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 49 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  6  0  0  0
 56 58  1  0  0  0  0
 56  6  1  0  0  0  0
 26 22  1  0  0  0  0
 44 39  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  2 61  1  0  0  0  0
  3 62  1  0  0  0  0
  3 63  1  0  0  0  0
  4 64  1  0  0  0  0
  4 65  1  0  0  0  0
  5 66  1  0  0  0  0
  5 67  1  0  0  0  0
  6 68  1  6  0  0  0
 10 69  1  0  0  0  0
 10 70  1  0  0  0  0
 11 71  1  0  0  0  0
 14 72  1  6  0  0  0
 15 73  1  6  0  0  0
 16 74  1  0  0  0  0
 16 75  1  0  0  0  0
 16 76  1  0  0  0  0
 17 77  1  0  0  0  0
 17 78  1  0  0  0  0
 18 79  1  0  0  0  0
 18 80  1  0  0  0  0
 18 81  1  0  0  0  0
 19 82  1  0  0  0  0
 22 83  1  6  0  0  0
 23 84  1  0  0  0  0
 23 85  1  0  0  0  0
 24 86  1  0  0  0  0
 24 87  1  0  0  0  0
 25 88  1  0  0  0  0
 25 89  1  0  0  0  0
 29 90  1  6  0  0  0
 30 91  1  6  0  0  0
 31 92  1  0  0  0  0
 31 93  1  0  0  0  0
 31 94  1  0  0  0  0
 32 95  1  0  0  0  0
 32 96  1  0  0  0  0
 33 97  1  0  0  0  0
 33 98  1  0  0  0  0
 33 99  1  0  0  0  0
 37100  1  6  0  0  0
 38101  1  0  0  0  0
 38102  1  0  0  0  0
 40103  1  0  0  0  0
 41104  1  0  0  0  0
 42105  1  0  0  0  0
 43106  1  0  0  0  0
 44107  1  0  0  0  0
 46108  1  0  0  0  0
 46109  1  0  0  0  0
 46110  1  0  0  0  0
 49111  1  6  0  0  0
 50112  1  1  0  0  0
 51113  1  0  0  0  0
 51114  1  0  0  0  0
 51115  1  0  0  0  0
 52116  1  0  0  0  0
 52117  1  0  0  0  0
 52118  1  0  0  0  0
 53119  1  0  0  0  0
 57120  1  0  0  0  0
 57121  1  0  0  0  0
 57122  1  0  0  0  0
 58123  1  0  0  0  0
 58124  1  0  0  0  0
 58125  1  0  0  0  0
M  END
Download

3D MOL for NP0003640 (Pitipeptolide B)

     RDKit          3D

125127  0  0  0  0  0  0  0  0999 V2000
    8.4619   -0.6340   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9389    0.5074   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1118    1.3197   -1.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6903    1.4940   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    0.0799   -0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    0.0050   -0.3915 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6388    0.5944    0.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6011    1.9221    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2766    2.4042    2.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940    2.8718    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489    4.1459    0.9615 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882    5.2443    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    6.3988    0.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494    5.1632    0.0677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4021    5.0700    1.2845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0733    3.8543    2.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572    6.2806    2.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    6.2867    3.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    4.1398   -0.9252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059    3.2803   -1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335    2.0279   -1.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    3.5520   -1.5355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5930    4.9747   -1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625    4.9828   -1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749    3.9287   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884    2.8924   -0.6941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197    1.5169   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983    1.1235    0.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668    0.4276   -1.4833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3926   -0.0819   -1.9846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2944   -0.6482   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167    1.0994   -2.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4665    0.6522   -3.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -0.4761   -1.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017   -1.6971   -1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230   -2.0985   -2.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160   -2.8276   -0.3667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4625   -2.4201    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573   -3.5199    1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2964   -3.8268    2.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353   -4.8349    2.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179   -5.5854    3.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -5.2951    3.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544   -4.2817    2.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586   -4.0810   -0.5939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -5.2610   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -4.3645   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317   -5.1042   -2.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -4.0298   -0.3513 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4028   -5.1982    0.6064 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4507   -6.4975   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -5.0332    1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   -2.7755    0.3008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766   -1.6458   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648   -0.6031   -0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -1.4997   -0.2189 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0535   -2.2013   -1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790   -1.8555    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2987   -0.9964   -2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0576   -1.2126   -0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1034    0.8684    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0979    0.8359   -2.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5411    2.3343   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1503    2.0800   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8023    1.9675   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330   -0.2865   -2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8906   -0.4572   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    0.3933   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    2.3535    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    2.9796   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    4.2888    1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    6.1331   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726    5.0566    1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497    3.6743    2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264    3.9146    2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702    2.9779    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194    6.2549    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    7.2153    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156    5.5835    3.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020    6.1216    4.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    7.3011    3.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438    4.0624   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127    3.0949   -2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    5.7107   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827    5.3290   -2.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328    4.6726   -2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3666    5.9681   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797    4.3039    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1265    3.5929   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310    0.9610   -2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -0.7788   -2.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3266   -0.2398   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043   -0.4033    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181   -1.7560   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100    1.3941   -3.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854    1.9475   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2589    1.1115   -2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5785   -0.4579   -3.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6537    0.9730   -4.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812   -2.9422   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177   -2.0688    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168   -1.5876    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175   -3.2573    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7713   -5.1054    2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798   -6.3781    4.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -5.8466    4.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123   -4.0202    2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -5.8783   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -4.9841   -0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499   -5.9112    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -4.1699   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -5.3162    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426   -6.9564   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -6.3054   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969   -7.2357    0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791   -4.6200    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160   -6.0377    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097   -4.4062    2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644   -2.7183    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409   -3.3075   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1739   -2.0792   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -1.7278   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964   -0.9947    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868   -2.1565    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.7187    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  2  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  1  0
 45 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 49 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  6
 56 58  1  0
 56  6  1  0
 26 22  1  0
 44 39  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  5 66  1  0
  5 67  1  0
  6 68  1  6
 10 69  1  0
 10 70  1  0
 11 71  1  0
 14 72  1  6
 15 73  1  6
 16 74  1  0
 16 75  1  0
 16 76  1  0
 17 77  1  0
 17 78  1  0
 18 79  1  0
 18 80  1  0
 18 81  1  0
 19 82  1  0
 22 83  1  6
 23 84  1  0
 23 85  1  0
 24 86  1  0
 24 87  1  0
 25 88  1  0
 25 89  1  0
 29 90  1  6
 30 91  1  6
 31 92  1  0
 31 93  1  0
 31 94  1  0
 32 95  1  0
 32 96  1  0
 33 97  1  0
 33 98  1  0
 33 99  1  0
 37100  1  6
 38101  1  0
 38102  1  0
 40103  1  0
 41104  1  0
 42105  1  0
 43106  1  0
 44107  1  0
 46108  1  0
 46109  1  0
 46110  1  0
 49111  1  6
 50112  1  1
 51113  1  0
 51114  1  0
 51115  1  0
 52116  1  0
 52117  1  0
 52118  1  0
 53119  1  0
 57120  1  0
 57121  1  0
 57122  1  0
 58123  1  0
 58124  1  0
 58125  1  0
M  END
Download

3D SDF for NP0003640 (Pitipeptolide B)


  Mrv1652307012117103D          

125127  0  0  0  0            999 V2000
    8.4619   -0.6340   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9389    0.5074   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1118    1.3197   -1.6248 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6903    1.4940   -1.0646 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1524    0.0799   -0.9286 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7594    0.0050   -0.3915 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6388    0.5944    0.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6011    1.9221    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2766    2.4042    2.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940    2.8718    0.3363 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6489    4.1459    0.9615 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882    5.2443    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    6.3988    0.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494    5.1632    0.0677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4021    5.0700    1.2845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0733    3.8543    2.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572    6.2806    2.1707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8619    6.2867    3.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    4.1398   -0.9252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059    3.2803   -1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335    2.0279   -1.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    3.5520   -1.5355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5930    4.9747   -1.6539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0625    4.9828   -1.2450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0749    3.9287   -0.1695 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1884    2.8924   -0.6941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197    1.5169   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983    1.1235    0.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668    0.4276   -1.4833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3926   -0.0819   -1.9846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2944   -0.6482   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167    1.0994   -2.6324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4665    0.6522   -3.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -0.4761   -1.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017   -1.6971   -1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230   -2.0985   -2.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160   -2.8276   -0.3667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4625   -2.4201    1.0373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9573   -3.5199    1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2964   -3.8268    2.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353   -4.8349    2.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179   -5.5854    3.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -5.2951    3.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544   -4.2817    2.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586   -4.0810   -0.5939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -5.2610   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -4.3645   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317   -5.1042   -2.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -4.0298   -0.3513 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4028   -5.1982    0.6064 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4507   -6.4975   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -5.0332    1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   -2.7755    0.3008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766   -1.6458   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648   -0.6031   -0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -1.4997   -0.2189 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0535   -2.2013   -1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790   -1.8555    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2987   -0.9964   -2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0576   -1.2126   -0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1034    0.8684    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0979    0.8359   -2.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5411    2.3343   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1503    2.0800   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8023    1.9675   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330   -0.2865   -2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8906   -0.4572   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    0.3933   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    2.3535    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    2.9796   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    4.2888    1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    6.1331   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726    5.0566    1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497    3.6743    2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264    3.9146    2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702    2.9779    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194    6.2549    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    7.2153    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156    5.5835    3.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020    6.1216    4.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    7.3011    3.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438    4.0624   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127    3.0949   -2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    5.7107   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827    5.3290   -2.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328    4.6726   -2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3666    5.9681   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797    4.3039    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1265    3.5929   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310    0.9610   -2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -0.7788   -2.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3266   -0.2398   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043   -0.4033    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181   -1.7560   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100    1.3941   -3.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854    1.9475   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2589    1.1115   -2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5785   -0.4579   -3.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6537    0.9730   -4.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812   -2.9422   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177   -2.0688    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168   -1.5876    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175   -3.2573    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7713   -5.1054    2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798   -6.3781    4.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -5.8466    4.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123   -4.0202    2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -5.8783   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -4.9841   -0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499   -5.9112    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -4.1699   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -5.3162    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426   -6.9564   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -6.3054   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969   -7.2357    0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791   -4.6200    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160   -6.0377    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097   -4.4062    2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644   -2.7183    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409   -3.3075   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1739   -2.0792   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -1.7278   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964   -0.9947    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868   -2.1565    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.7187    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 37 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 49 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  6  0  0  0
 56 58  1  0  0  0  0
 56  6  1  0  0  0  0
 26 22  1  0  0  0  0
 44 39  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  2 61  1  0  0  0  0
  3 62  1  0  0  0  0
  3 63  1  0  0  0  0
  4 64  1  0  0  0  0
  4 65  1  0  0  0  0
  5 66  1  0  0  0  0
  5 67  1  0  0  0  0
  6 68  1  6  0  0  0
 10 69  1  0  0  0  0
 10 70  1  0  0  0  0
 11 71  1  0  0  0  0
 14 72  1  6  0  0  0
 15 73  1  6  0  0  0
 16 74  1  0  0  0  0
 16 75  1  0  0  0  0
 16 76  1  0  0  0  0
 17 77  1  0  0  0  0
 17 78  1  0  0  0  0
 18 79  1  0  0  0  0
 18 80  1  0  0  0  0
 18 81  1  0  0  0  0
 19 82  1  0  0  0  0
 22 83  1  6  0  0  0
 23 84  1  0  0  0  0
 23 85  1  0  0  0  0
 24 86  1  0  0  0  0
 24 87  1  0  0  0  0
 25 88  1  0  0  0  0
 25 89  1  0  0  0  0
 29 90  1  6  0  0  0
 30 91  1  6  0  0  0
 31 92  1  0  0  0  0
 31 93  1  0  0  0  0
 31 94  1  0  0  0  0
 32 95  1  0  0  0  0
 32 96  1  0  0  0  0
 33 97  1  0  0  0  0
 33 98  1  0  0  0  0
 33 99  1  0  0  0  0
 37100  1  6  0  0  0
 38101  1  0  0  0  0
 38102  1  0  0  0  0
 40103  1  0  0  0  0
 41104  1  0  0  0  0
 42105  1  0  0  0  0
 43106  1  0  0  0  0
 44107  1  0  0  0  0
 46108  1  0  0  0  0
 46109  1  0  0  0  0
 46110  1  0  0  0  0
 49111  1  6  0  0  0
 50112  1  1  0  0  0
 51113  1  0  0  0  0
 51114  1  0  0  0  0
 51115  1  0  0  0  0
 52116  1  0  0  0  0
 52117  1  0  0  0  0
 52118  1  0  0  0  0
 53119  1  0  0  0  0
 57120  1  0  0  0  0
 57121  1  0  0  0  0
 57122  1  0  0  0  0
 58123  1  0  0  0  0
 58124  1  0  0  0  0
 58125  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003640

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C1(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([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])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H67N5O9/c1-11-14-16-23-33-44(8,9)43(56)47-35(27(4)5)40(53)48(10)32(25-30-20-17-15-18-21-30)42(55)58-37(29(7)13-3)41(54)49-24-19-22-31(49)38(51)46-36(28(6)12-2)39(52)45-26-34(50)57-33/h11,15,17-18,20-21,27-29,31-33,35-37H,1,12-14,16,19,22-26H2,2-10H3,(H,45,52)(H,46,51)(H,47,56)/t28-,29-,31-,32-,33-,35-,36-,37-/m0/s1

> <INCHI_KEY>
WXTNWSNJAHRKRT-XXMTWPQQSA-N

> <FORMULA>
C44H67N5O9

> <MOLECULAR_WEIGHT>
810.046

> <EXACT_MASS>
809.493878757

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
89.46127380878956

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,9S,13S,16S,19S,24aS)-16-benzyl-3,19-bis[(2S)-butan-2-yl]-10,10,15-trimethyl-9-(pent-4-en-1-yl)-13-(propan-2-yl)-docosahydropyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-1,4,7,11,14,17,20-heptone

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
5.574279491999999

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.463774314661041

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.866038100242198

> <JCHEM_PKA_STRONGEST_BASIC>
-0.87530238536478

> <JCHEM_POLAR_SURFACE_AREA>
180.52

> <JCHEM_REFRACTIVITY>
218.15280000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,9S,13S,16S,19S,24aS)-16-benzyl-3,19-bis[(2S)-butan-2-yl]-13-isopropyl-10,10,15-trimethyl-9-(pent-4-en-1-yl)-dodecahydro-2H-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-1,4,7,11,14,17,20-heptone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003640 (Pitipeptolide B)

     RDKit          3D

125127  0  0  0  0  0  0  0  0999 V2000
    8.4619   -0.6340   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9389    0.5074   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1118    1.3197   -1.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6903    1.4940   -1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    0.0799   -0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    0.0050   -0.3915 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6388    0.5944    0.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6011    1.9221    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2766    2.4042    2.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940    2.8718    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489    4.1459    0.9615 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882    5.2443    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    6.3988    0.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494    5.1632    0.0677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4021    5.0700    1.2845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0733    3.8543    2.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0572    6.2806    2.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    6.2867    3.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    4.1398   -0.9252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059    3.2803   -1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335    2.0279   -1.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    3.5520   -1.5355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5930    4.9747   -1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625    4.9828   -1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749    3.9287   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1884    2.8924   -0.6941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2197    1.5169   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3983    1.1235    0.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668    0.4276   -1.4833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3926   -0.0819   -1.9846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2944   -0.6482   -0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1167    1.0994   -2.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4665    0.6522   -3.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720   -0.4761   -1.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017   -1.6971   -1.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230   -2.0985   -2.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160   -2.8276   -0.3667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4625   -2.4201    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9573   -3.5199    1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2964   -3.8268    2.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353   -4.8349    2.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179   -5.5854    3.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -5.2951    3.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544   -4.2817    2.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586   -4.0810   -0.5939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -5.2610   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -4.3645   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317   -5.1042   -2.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -4.0298   -0.3513 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4028   -5.1982    0.6064 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4507   -6.4975   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -5.0332    1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   -2.7755    0.3008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766   -1.6458   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648   -0.6031   -0.3407 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -1.4997   -0.2189 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0535   -2.2013   -1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790   -1.8555    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2987   -0.9964   -2.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0576   -1.2126   -0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1034    0.8684    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0979    0.8359   -2.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5411    2.3343   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1503    2.0800   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8023    1.9675   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330   -0.2865   -2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8906   -0.4572   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    0.3933   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    2.3535    0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    2.9796   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    4.2888    1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    6.1331   -0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726    5.0566    1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497    3.6743    2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264    3.9146    2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702    2.9779    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194    6.2549    2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    7.2153    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156    5.5835    3.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020    6.1216    4.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004    7.3011    3.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438    4.0624   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127    3.0949   -2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    5.7107   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827    5.3290   -2.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7328    4.6726   -2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3666    5.9681   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797    4.3039    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1265    3.5929   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6310    0.9610   -2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -0.7788   -2.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3266   -0.2398   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0043   -0.4033    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181   -1.7560   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100    1.3941   -3.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854    1.9475   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2589    1.1115   -2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5785   -0.4579   -3.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6537    0.9730   -4.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812   -2.9422   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177   -2.0688    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168   -1.5876    1.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175   -3.2573    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7713   -5.1054    2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1798   -6.3781    4.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -5.8466    4.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123   -4.0202    2.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -5.8783   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -4.9841   -0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499   -5.9112    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -4.1699   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -5.3162    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426   -6.9564   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -6.3054   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969   -7.2357    0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791   -4.6200    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160   -6.0377    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097   -4.4062    2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644   -2.7183    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409   -3.3075   -1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1739   -2.0792   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -1.7278   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6964   -0.9947    1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868   -2.1565    1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.7187    0.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  1  0
 35 36  2  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  1  0
 45 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 49 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  6
 56 58  1  0
 56  6  1  0
 26 22  1  0
 44 39  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  5 66  1  0
  5 67  1  0
  6 68  1  6
 10 69  1  0
 10 70  1  0
 11 71  1  0
 14 72  1  6
 15 73  1  6
 16 74  1  0
 16 75  1  0
 16 76  1  0
 17 77  1  0
 17 78  1  0
 18 79  1  0
 18 80  1  0
 18 81  1  0
 19 82  1  0
 22 83  1  6
 23 84  1  0
 23 85  1  0
 24 86  1  0
 24 87  1  0
 25 88  1  0
 25 89  1  0
 29 90  1  6
 30 91  1  6
 31 92  1  0
 31 93  1  0
 31 94  1  0
 32 95  1  0
 32 96  1  0
 33 97  1  0
 33 98  1  0
 33 99  1  0
 37100  1  6
 38101  1  0
 38102  1  0
 40103  1  0
 41104  1  0
 42105  1  0
 43106  1  0
 44107  1  0
 46108  1  0
 46109  1  0
 46110  1  0
 49111  1  6
 50112  1  1
 51113  1  0
 51114  1  0
 51115  1  0
 52116  1  0
 52117  1  0
 52118  1  0
 53119  1  0
 57120  1  0
 57121  1  0
 57122  1  0
 58123  1  0
 58124  1  0
 58125  1  0
M  END
Download

PDB for NP0003640 (Pitipeptolide B)

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       8.462  -0.634  -1.080  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.939   0.507  -0.693  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.112   1.320  -1.625  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.690   1.494  -1.065  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.152   0.080  -0.929  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.759   0.005  -0.392  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.639   0.594   0.889  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.601   1.922   1.145  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.277   2.404   2.115  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.794   2.872   0.336  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.649   4.146   0.962  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.888   5.244   0.516  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.398   6.399   0.470  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.449   5.163   0.068  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.402   5.070   1.285  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.073   3.854   2.122  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.057   6.281   2.171  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.862   6.287   3.428  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.268   4.140  -0.925  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.806   3.280  -1.170  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.534   2.028  -1.061  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.201   3.552  -1.536  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.593   4.975  -1.654  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.063   4.983  -1.245  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.075   3.929  -0.170  0.00  0.00           C+0
HETATM   26  N   UNK     0      -3.188   2.892  -0.694  0.00  0.00           N+0
HETATM   27  C   UNK     0      -3.220   1.517  -0.470  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.398   1.123   0.736  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.067   0.428  -1.483  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.393  -0.082  -1.985  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.294  -0.648  -0.945  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.117   1.099  -2.632  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.466   0.652  -3.159  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.172  -0.476  -1.014  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.702  -1.697  -1.212  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.823  -2.099  -2.062  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.216  -2.828  -0.367  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.462  -2.420   1.037  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.957  -3.520   1.899  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.296  -3.827   2.017  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.735  -4.835   2.835  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.818  -5.585   3.580  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.476  -5.295   3.477  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.054  -4.282   2.652  0.00  0.00           C+0
HETATM   45  N   UNK     0      -1.559  -4.081  -0.594  0.00  0.00           N+0
HETATM   46  C   UNK     0      -2.471  -5.261  -0.500  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.238  -4.364  -0.928  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.132  -5.104  -2.009  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.068  -4.030  -0.351  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.403  -5.198   0.606  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.451  -6.497  -0.177  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.728  -5.033   1.272  0.00  0.00           C+0
HETATM   53  N   UNK     0       1.222  -2.776   0.301  0.00  0.00           N+0
HETATM   54  C   UNK     0       1.977  -1.646  -0.082  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.265  -0.603  -0.341  0.00  0.00           O+0
HETATM   56  C   UNK     0       3.429  -1.500  -0.219  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.053  -2.201  -1.374  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.179  -1.855   1.083  0.00  0.00           C+0
HETATM   59  H   UNK     0       8.299  -0.996  -2.077  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.058  -1.213  -0.399  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.103   0.868   0.301  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.098   0.836  -2.619  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.541   2.334  -1.764  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.150   2.080  -1.830  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.802   1.968  -0.092  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.133  -0.287  -2.002  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.891  -0.457  -0.307  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.009   0.393  -1.097  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.832   2.353   0.150  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.271   2.980  -0.637  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.178   4.289   1.876  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.229   6.133  -0.474  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.473   5.057   1.110  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.850   3.674   2.901  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.926   3.915   2.603  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.070   2.978   1.457  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.019   6.255   2.440  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.232   7.215   1.619  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.716   5.583   3.428  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.202   6.122   4.329  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.300   7.301   3.596  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.144   4.062  -1.562  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.413   3.095  -2.567  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.013   5.711  -1.110  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.583   5.329  -2.729  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.733   4.673  -2.067  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.367   5.968  -0.844  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.680   4.304   0.802  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.127   3.593  -0.045  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.631   0.961  -2.394  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.195  -0.779  -2.829  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.327  -0.240  -1.075  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.004  -0.403   0.080  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.318  -1.756  -1.036  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.510   1.394  -3.512  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.185   1.948  -1.954  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.259   1.111  -2.529  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.579  -0.458  -3.147  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.654   0.973  -4.203  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.281  -2.942  -0.805  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.518  -2.069   1.497  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.217  -1.588   1.101  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.018  -3.257   1.447  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.771  -5.105   2.954  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.180  -6.378   4.222  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.748  -5.847   4.030  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.012  -4.020   2.545  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.325  -5.878  -1.440  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.518  -4.984  -0.510  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.250  -5.911   0.331  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.833  -4.170  -1.176  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.629  -5.316   1.388  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.443  -6.956  -0.252  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.838  -6.305  -1.197  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.097  -7.236   0.348  0.00  0.00           H+0
HETATM  116  H   UNK     0       3.479  -4.620   0.568  0.00  0.00           H+0
HETATM  117  H   UNK     0       3.116  -6.038   1.583  0.00  0.00           H+0
HETATM  118  H   UNK     0       2.710  -4.406   2.164  0.00  0.00           H+0
HETATM  119  H   UNK     0       0.664  -2.718   1.226  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.941  -3.308  -1.377  0.00  0.00           H+0
HETATM  121  H   UNK     0       5.174  -2.079  -1.249  0.00  0.00           H+0
HETATM  122  H   UNK     0       3.780  -1.728  -2.311  0.00  0.00           H+0
HETATM  123  H   UNK     0       4.696  -0.995   1.522  0.00  0.00           H+0
HETATM  124  H   UNK     0       3.387  -2.156   1.799  0.00  0.00           H+0
HETATM  125  H   UNK     0       4.854  -2.719   0.936  0.00  0.00           H+0
CONECT    1    2   59   60                                                  
CONECT    2    1    3   61                                                  
CONECT    3    2    4   62   63                                             
CONECT    4    3    5   64   65                                             
CONECT    5    4    6   66   67                                             
CONECT    6    5    7   56   68                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   69   70                                             
CONECT   11   10   12   71                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19   72                                             
CONECT   15   14   16   17   73                                             
CONECT   16   15   74   75   76                                             
CONECT   17   15   18   77   78                                             
CONECT   18   17   79   80   81                                             
CONECT   19   14   20   82                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26   83                                             
CONECT   23   22   24   84   85                                             
CONECT   24   23   25   86   87                                             
CONECT   25   24   26   88   89                                             
CONECT   26   25   27   22                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34   90                                             
CONECT   30   29   31   32   91                                             
CONECT   31   30   92   93   94                                             
CONECT   32   30   33   95   96                                             
CONECT   33   32   97   98   99                                             
CONECT   34   29   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   45  100                                             
CONECT   38   37   39  101  102                                             
CONECT   39   38   40   44                                                  
CONECT   40   39   41  103                                                  
CONECT   41   40   42  104                                                  
CONECT   42   41   43  105                                                  
CONECT   43   42   44  106                                                  
CONECT   44   43   39  107                                                  
CONECT   45   37   46   47                                                  
CONECT   46   45  108  109  110                                             
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   53  111                                             
CONECT   50   49   51   52  112                                             
CONECT   51   50  113  114  115                                             
CONECT   52   50  116  117  118                                             
CONECT   53   49   54  119                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58    6                                             
CONECT   57   56  120  121  122                                             
CONECT   58   56  123  124  125                                             
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    2                                                            
CONECT   62    3                                                            
CONECT   63    3                                                            
CONECT   64    4                                                            
CONECT   65    4                                                            
CONECT   66    5                                                            
CONECT   67    5                                                            
CONECT   68    6                                                            
CONECT   69   10                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   14                                                            
CONECT   73   15                                                            
CONECT   74   16                                                            
CONECT   75   16                                                            
CONECT   76   16                                                            
CONECT   77   17                                                            
CONECT   78   17                                                            
CONECT   79   18                                                            
CONECT   80   18                                                            
CONECT   81   18                                                            
CONECT   82   19                                                            
CONECT   83   22                                                            
CONECT   84   23                                                            
CONECT   85   23                                                            
CONECT   86   24                                                            
CONECT   87   24                                                            
CONECT   88   25                                                            
CONECT   89   25                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   31                                                            
CONECT   93   31                                                            
CONECT   94   31                                                            
CONECT   95   32                                                            
CONECT   96   32                                                            
CONECT   97   33                                                            
CONECT   98   33                                                            
CONECT   99   33                                                            
CONECT  100   37                                                            
CONECT  101   38                                                            
CONECT  102   38                                                            
CONECT  103   40                                                            
CONECT  104   41                                                            
CONECT  105   42                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   46                                                            
CONECT  109   46                                                            
CONECT  110   46                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   51                                                            
CONECT  114   51                                                            
CONECT  115   51                                                            
CONECT  116   52                                                            
CONECT  117   52                                                            
CONECT  118   52                                                            
CONECT  119   53                                                            
CONECT  120   57                                                            
CONECT  121   57                                                            
CONECT  122   57                                                            
CONECT  123   58                                                            
CONECT  124   58                                                            
CONECT  125   58                                                            
MASTER        0    0    0    0    0    0    0    0  125    0  254    0
END
Download

3D PDB for NP0003640 (Pitipeptolide B)

Download
SMILES for NP0003640 (Pitipeptolide B)
[H]C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])OC(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C1(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([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])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
Download
INCHI for NP0003640 (Pitipeptolide B)
InChI=1S/C44H67N5O9/c1-11-14-16-23-33-44(8,9)43(56)47-35(27(4)5)40(53)48(10)32(25-30-20-17-15-18-21-30)42(55)58-37(29(7)13-3)41(54)49-24-19-22-31(49)38(51)46-36(28(6)12-2)39(52)45-26-34(50)57-33/h11,15,17-18,20-21,27-29,31-33,35-37H,1,12-14,16,19,22-26H2,2-10H3,(H,45,52)(H,46,51)(H,47,56)/t28-,29-,31-,32-,33-,35-,36-,37-/m0/s1
Download
View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC44H67N5O9
Average Mass810.0460 Da
Monoisotopic Mass809.49388 Da
IUPAC Name(3S,9S,13S,16S,19S,24aS)-16-benzyl-3,19-bis[(2S)-butan-2-yl]-10,10,15-trimethyl-9-(pent-4-en-1-yl)-13-(propan-2-yl)-docosahydropyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-1,4,7,11,14,17,20-heptone
Traditional Name(3S,9S,13S,16S,19S,24aS)-16-benzyl-3,19-bis[(2S)-butan-2-yl]-13-isopropyl-10,10,15-trimethyl-9-(pent-4-en-1-yl)-dodecahydro-2H-pyrrolo[2,1-i]1,13-dioxa-4,7,10,16,19-pentaazacyclodocosane-1,4,7,11,14,17,20-heptone
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](OC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@@H](NC(=O)C(C)(C)[C@H](CCCC=C)OC(=O)CNC1=O)C(C)C)[C@@H](C)CC
InChI Identifier
InChI=1S/C44H67N5O9/c1-11-14-16-23-33-44(8,9)43(56)47-35(27(4)5)40(53)48(10)32(25-30-20-17-15-18-21-30)42(55)58-37(29(7)13-3)41(54)49-24-19-22-31(49)38(51)46-36(28(6)12-2)39(52)45-26-34(50)57-33/h11,15,17-18,20-21,27-29,31-33,35-37H,1,12-14,16,19,22-26H2,2-10H3,(H,45,52)(H,46,51)(H,47,56)/t28-,29-,31-,32-,33-,35-,36-,37-/m0/s1
InChI KeyWXTNWSNJAHRKRT-XXMTWPQQSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lyngbya majusculaNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.76ALOGPS
logP5.57ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)11.87ChemAxon
pKa (Strongest Basic)-0.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area180.52 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity218.15 m³·mol⁻¹ChemAxon
Polarizability89.46 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA012506  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8994485  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10819182  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References