Np mrd loader

Showing NP-Card for Palau'amide (NP0005016)

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Record Information
Version2.0
Created at2020-12-09 02:23:03 UTC
Updated at2021-07-15 16:50:48 UTC
NP-MRD IDNP0005016
Secondary Accession NumbersNone
Natural Product Identification
Common NamePalau'amide
Provided ByNPAtlasNPAtlas Logo
Description Palau'amide is found in Lyngbya and Lyngbya sp.. Palau'amide was first documented in 2003 (PMID: 14695793).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0005016 (Palau'amide)


  Mrv1652307012118003D          

130131  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0005016 (Palau'amide)

     RDKit          3D

130131  0  0  0  0  0  0  0  0999 V2000
  -10.0892   -3.3930   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4355   -2.3767   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6621   -1.1301   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5550   -1.1790   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6596   -0.0141   -1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9036    0.3656    0.0736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7041    0.6686    1.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492   -0.4793    0.4796 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0005016 (Palau'amide)


  Mrv1652307012118003D          

130131  0  0  0  0            999 V2000
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   -9.4355   -2.3767   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6621   -1.1301   -0.0879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5550   -1.1790   -1.0949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6596   -0.0141   -1.1282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9036    0.3656    0.0736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7041    0.6686    1.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6469   -1.9372   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5053    1.3629   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1670    1.0144    0.9785 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5055    2.3503    0.2376 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004    3.3849    1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459    2.4177   -0.4734 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0381    3.7170   -1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769    4.1990   -1.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    4.4666   -1.0745 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    4.7682    0.1806 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8249    6.0348    0.6993 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2605    6.5191    1.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342    7.0834   -0.3787 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5063    8.3338    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814    4.9915    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213    6.1154    0.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    3.9484   -0.4197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622    4.2418   -1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598    2.5643   -0.0132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7373    2.3754    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128    1.7188   -1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058    1.9106   -2.2057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4420    0.8802   -1.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6737   -4.2849   -0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3893   -0.3159   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9837   -2.1132   -0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7462   -2.5726   -1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841   -5.7350   -0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4638   -3.4235    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664   -4.1862    3.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2577   -4.3525    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -5.7425    2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0475   -7.7397    2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7776   -5.3092   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0672   -1.2649    2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498   -1.5531    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6915   -3.7803   -0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195   -3.3829   -1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669   -3.8766    0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227   -1.3902   -3.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3480    0.3762   -2.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0005016

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H69N5O10/c1-13-15-17-22-36(52)31(7)37-24-23-30(6)45(58)61-38(25-28(3)4)41(54)47-32(8)42(55)51(12)35(26-34-20-18-16-19-21-34)43(56)49(10)27-39(53)48-40(29(5)14-2)44(57)50(11)33(9)46(59)60-37/h1,16,18-21,23,28-29,31-33,35-38,40,52H,14-15,17,22,24-27H2,2-12H3,(H,47,54)(H,48,53)/b30-23-/t29-,31-,32+,33+,35-,36-,37+,38-,40+/m1/s1

> <INCHI_KEY>
RPWUMVNDBWYDLU-PJYQYMPASA-N

> <FORMULA>
C46H69N5O10

> <MOLECULAR_WEIGHT>
852.083

> <EXACT_MASS>
851.504443442

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
93.30462487367774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,12R,15S,18R,21Z,24S)-12-benzyl-6-[(2R)-butan-2-yl]-24-[(2R,3R)-3-hydroxyoct-7-yn-2-yl]-3,4,10,13,15,21-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentaazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
4.450235275333334

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.658080370404708

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.079145073687629

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8535094998322457

> <JCHEM_POLAR_SURFACE_AREA>
191.95999999999998

> <JCHEM_REFRACTIVITY>
230.73120000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,12R,15S,18R,21Z,24S)-12-benzyl-6-[(2R)-butan-2-yl]-24-[(2R,3R)-3-hydroxyoct-7-yn-2-yl]-3,4,10,13,15,21-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentaazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0005016 (Palau'amide)

     RDKit          3D

130131  0  0  0  0  0  0  0  0999 V2000
  -10.0892   -3.3930   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4355   -2.3767   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6621   -1.1301   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5550   -1.1790   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6596   -0.0141   -1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9036    0.3656    0.0736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7041    0.6686    1.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7492   -0.4793    0.4796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0317   -1.9000    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549   -0.4040   -0.5942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4445   -1.2270   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -2.5655   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -3.6909   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635   -4.9851   -1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0005016 (Palau'amide)

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     -10.089  -3.393  -0.308  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.435  -2.377  -0.211  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.662  -1.130  -0.088  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.555  -1.179  -1.095  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.660  -0.014  -1.128  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.904   0.366   0.074  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.704   0.669   1.183  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.749  -0.479   0.480  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.032  -1.900   0.792  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.655  -0.404  -0.594  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.445  -1.227  -0.255  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.500  -2.566  -0.898  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.267  -3.691  -0.240  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.364  -4.985  -1.028  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.934  -3.749   1.173  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.763  -4.460   1.886  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.859  -3.137   1.770  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.504  -3.229   1.415  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.143  -4.335   2.186  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.536  -5.674   1.903  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.260  -6.760   2.748  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.661  -6.153   0.494  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.238  -1.930   1.586  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.470  -0.948   1.905  0.00  0.00           O+0
HETATM   25  N   UNK     0       2.592  -1.677   1.445  0.00  0.00           N+0
HETATM   26  C   UNK     0       3.491  -1.844   0.348  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.672  -3.308  -0.083  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.110  -1.120  -0.873  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.880  -1.264  -1.217  0.00  0.00           O+0
HETATM   30  N   UNK     0       3.876  -0.302  -1.714  0.00  0.00           N+0
HETATM   31  C   UNK     0       3.821  -0.509  -3.186  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.743   0.798  -1.332  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.183   0.498  -1.644  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.786  -0.651  -0.991  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.536  -0.505   0.163  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.104  -1.597   0.791  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.946  -2.871   0.292  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.204  -3.051  -0.859  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.647  -1.937  -1.465  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.505   1.363  -0.015  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.167   1.014   0.979  0.00  0.00           O+0
HETATM   42  N   UNK     0       3.506   2.350   0.238  0.00  0.00           N+0
HETATM   43  C   UNK     0       3.700   3.385   1.267  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.246   2.418  -0.473  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.038   3.717  -1.169  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.977   4.199  -1.893  0.00  0.00           O+0
HETATM   47  N   UNK     0       0.838   4.467  -1.075  0.00  0.00           N+0
HETATM   48  C   UNK     0       0.159   4.768   0.181  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.825   6.035   0.699  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.261   6.519   1.993  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.834   7.083  -0.379  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.506   8.334   0.165  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.281   4.992   0.034  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.821   6.115   0.302  0.00  0.00           O+0
HETATM   55  N   UNK     0      -2.147   3.948  -0.420  0.00  0.00           N+0
HETATM   56  C   UNK     0      -3.262   4.242  -1.312  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.960   2.564  -0.013  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.737   2.375   1.248  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.413   1.719  -1.149  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.706   1.911  -2.206  0.00  0.00           O+0
HETATM   61  O   UNK     0      -3.442   0.880  -1.018  0.00  0.00           O+0
HETATM   62  H   UNK     0     -10.674  -4.285  -0.407  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.295  -1.114   0.967  0.00  0.00           H+0
HETATM   64  H   UNK     0      -9.389  -0.316  -0.288  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.984  -2.113  -0.997  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.075  -1.289  -2.101  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.920  -0.141  -1.971  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.288   0.852  -1.512  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.445   1.390  -0.160  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.216   1.516   1.033  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.314  -0.029   1.424  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.361  -2.248   1.636  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.872  -2.547  -0.078  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.050  -2.089   1.187  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.136  -0.951  -1.471  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.504  -0.743  -0.645  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.319  -1.282   0.832  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.746  -2.573  -1.970  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.784  -5.735  -0.356  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.369  -5.251  -1.434  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.001  -4.794  -1.918  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.464  -3.424   0.300  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.966  -4.186   3.309  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.258  -4.353   2.143  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.511  -5.742   2.234  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.343  -6.526   2.786  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.856  -6.706   3.765  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.048  -7.740   2.304  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.540  -6.818   0.348  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.778  -5.309  -0.194  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.272  -6.701   0.226  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.067  -1.265   2.325  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.550  -1.553   0.611  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.692  -3.780  -0.238  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.220  -3.383  -1.019  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.167  -3.877   0.745  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.223  -1.390  -3.464  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.812  -0.603  -3.630  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.245   0.359  -3.637  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.480   1.600  -2.139  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.751   1.432  -1.364  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.348   0.376  -2.740  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.722   0.454   0.603  0.00  0.00           H+0
HETATM  104  H   UNK     0       8.690  -1.478   1.695  0.00  0.00           H+0
HETATM  105  H   UNK     0       8.414  -3.696   0.824  0.00  0.00           H+0
HETATM  106  H   UNK     0       7.098  -4.049  -1.223  0.00  0.00           H+0
HETATM  107  H   UNK     0       6.080  -2.124  -2.355  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.733   3.648   1.732  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.044   4.307   0.740  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.475   3.086   1.989  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.083   1.559  -1.151  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.463   2.326   0.313  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.386   4.844  -1.953  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.396   3.953   0.904  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.912   5.734   0.826  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.409   5.726   2.393  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.115   6.696   2.696  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.309   7.458   1.925  0.00  0.00           H+0
HETATM  119  H   UNK     0      -0.167   7.342  -0.774  0.00  0.00           H+0
HETATM  120  H   UNK     0       1.440   6.777  -1.259  0.00  0.00           H+0
HETATM  121  H   UNK     0       2.351   8.037   0.819  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.763   8.979   0.662  0.00  0.00           H+0
HETATM  123  H   UNK     0       1.922   8.911  -0.710  0.00  0.00           H+0
HETATM  124  H   UNK     0      -2.942   3.911  -2.331  0.00  0.00           H+0
HETATM  125  H   UNK     0      -3.466   5.338  -1.363  0.00  0.00           H+0
HETATM  126  H   UNK     0      -4.143   3.648  -1.047  0.00  0.00           H+0
HETATM  127  H   UNK     0      -0.888   2.367   0.222  0.00  0.00           H+0
HETATM  128  H   UNK     0      -2.469   1.449   1.795  0.00  0.00           H+0
HETATM  129  H   UNK     0      -3.808   2.551   1.125  0.00  0.00           H+0
HETATM  130  H   UNK     0      -2.391   3.204   1.936  0.00  0.00           H+0
CONECT    1    2   62                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   63   64                                             
CONECT    4    3    5   65   66                                             
CONECT    5    4    6   67   68                                             
CONECT    6    5    7    8   69                                             
CONECT    7    6   70                                                       
CONECT    8    6    9   10   71                                             
CONECT    9    8   72   73   74                                             
CONECT   10    8   11   61   75                                             
CONECT   11   10   12   76   77                                             
CONECT   12   11   13   78                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   79   80   81                                             
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   23   82                                             
CONECT   19   18   20   83   84                                             
CONECT   20   19   21   22   85                                             
CONECT   21   20   86   87   88                                             
CONECT   22   20   89   90   91                                             
CONECT   23   18   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   92                                                  
CONECT   26   25   27   28   93                                             
CONECT   27   26   94   95   96                                             
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30   97   98   99                                             
CONECT   32   30   33   40  100                                             
CONECT   33   32   34  101  102                                             
CONECT   34   33   35   39                                                  
CONECT   35   34   36  103                                                  
CONECT   36   35   37  104                                                  
CONECT   37   36   38  105                                                  
CONECT   38   37   39  106                                                  
CONECT   39   38   34  107                                                  
CONECT   40   32   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42  108  109  110                                             
CONECT   44   42   45  111  112                                             
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48  113                                                  
CONECT   48   47   49   53  114                                             
CONECT   49   48   50   51  115                                             
CONECT   50   49  116  117  118                                             
CONECT   51   49   52  119  120                                             
CONECT   52   51  121  122  123                                             
CONECT   53   48   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55  124  125  126                                             
CONECT   57   55   58   59  127                                             
CONECT   58   57  128  129  130                                             
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   10                                                       
CONECT   62    1                                                            
CONECT   63    3                                                            
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    4                                                            
CONECT   67    5                                                            
CONECT   68    5                                                            
CONECT   69    6                                                            
CONECT   70    7                                                            
CONECT   71    8                                                            
CONECT   72    9                                                            
CONECT   73    9                                                            
CONECT   74    9                                                            
CONECT   75   10                                                            
CONECT   76   11                                                            
CONECT   77   11                                                            
CONECT   78   12                                                            
CONECT   79   14                                                            
CONECT   80   14                                                            
CONECT   81   14                                                            
CONECT   82   18                                                            
CONECT   83   19                                                            
CONECT   84   19                                                            
CONECT   85   20                                                            
CONECT   86   21                                                            
CONECT   87   21                                                            
CONECT   88   21                                                            
CONECT   89   22                                                            
CONECT   90   22                                                            
CONECT   91   22                                                            
CONECT   92   25                                                            
CONECT   93   26                                                            
CONECT   94   27                                                            
CONECT   95   27                                                            
CONECT   96   27                                                            
CONECT   97   31                                                            
CONECT   98   31                                                            
CONECT   99   31                                                            
CONECT  100   32                                                            
CONECT  101   33                                                            
CONECT  102   33                                                            
CONECT  103   35                                                            
CONECT  104   36                                                            
CONECT  105   37                                                            
CONECT  106   38                                                            
CONECT  107   39                                                            
CONECT  108   43                                                            
CONECT  109   43                                                            
CONECT  110   43                                                            
CONECT  111   44                                                            
CONECT  112   44                                                            
CONECT  113   47                                                            
CONECT  114   48                                                            
CONECT  115   49                                                            
CONECT  116   50                                                            
CONECT  117   50                                                            
CONECT  118   50                                                            
CONECT  119   51                                                            
CONECT  120   51                                                            
CONECT  121   52                                                            
CONECT  122   52                                                            
CONECT  123   52                                                            
CONECT  124   56                                                            
CONECT  125   56                                                            
CONECT  126   56                                                            
CONECT  127   57                                                            
CONECT  128   58                                                            
CONECT  129   58                                                            
CONECT  130   58                                                            
MASTER        0    0    0    0    0    0    0    0  130    0  262    0
END
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3D PDB for NP0005016 (Palau'amide)

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SMILES for NP0005016 (Palau'amide)
[H]O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C#C[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N(C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(OC(=O)\C(=C([H])/C1([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[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])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0005016 (Palau'amide)
InChI=1S/C46H69N5O10/c1-13-15-17-22-36(52)31(7)37-24-23-30(6)45(58)61-38(25-28(3)4)41(54)47-32(8)42(55)51(12)35(26-34-20-18-16-19-21-34)43(56)49(10)27-39(53)48-40(29(5)14-2)44(57)50(11)33(9)46(59)60-37/h1,16,18-21,23,28-29,31-33,35-38,40,52H,14-15,17,22,24-27H2,2-12H3,(H,47,54)(H,48,53)/b30-23-/t29-,31-,32+,33+,35-,36-,37+,38-,40+/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC46H69N5O10
Average Mass852.0830 Da
Monoisotopic Mass851.50444 Da
IUPAC Name(3S,6S,12R,15S,18R,21Z,24S)-12-benzyl-6-[(2R)-butan-2-yl]-24-[(2R,3R)-3-hydroxyoct-7-yn-2-yl]-3,4,10,13,15,21-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentaazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone
Traditional Name(3S,6S,12R,15S,18R,21Z,24S)-12-benzyl-6-[(2R)-butan-2-yl]-24-[(2R,3R)-3-hydroxyoct-7-yn-2-yl]-3,4,10,13,15,21-hexamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentaazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone
CAS Registry NumberNot Available
SMILES
CC[C@@H](C)[C@@H]1NC(=O)CN(C)C(=O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)OC(=O)\C(C)=C/C[C@H](OC(=O)[C@H](C)N(C)C1=O)[C@H](C)[C@H](O)CCCC#C
InChI Identifier
InChI=1S/C46H69N5O10/c1-13-15-17-22-36(52)31(7)37-24-23-30(6)45(58)61-38(25-28(3)4)41(54)47-32(8)42(55)51(12)35(26-34-20-18-16-19-21-34)43(56)49(10)27-39(53)48-40(29(5)14-2)44(57)50(11)33(9)46(59)60-37/h1,16,18-21,23,28-29,31-33,35-38,40,52H,14-15,17,22,24-27H2,2-12H3,(H,47,54)(H,48,53)/b30-23-/t29-,31-,32+,33+,35-,36-,37+,38-,40+/m1/s1
InChI KeyRPWUMVNDBWYDLU-PJYQYMPASA-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
LyngbyaNPAtlas
Lyngbya sp.-
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
logP4.32ALOGPS
logP4.45ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)12.08ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area191.96 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity230.73 m³·mol⁻¹ChemAxon
Polarizability93.3 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Williams PG, Yoshida WY, Quon MK, Moore RE, Paul VJ: The structure of Palau'amide, a potent cytotoxin from a species of the marine cyanobacterium Lyngbya. J Nat Prod. 2003 Dec;66(12):1545-9. doi: 10.1021/np034001r. [PubMed:14695793  ]