Np mrd loader

Showing NP-Card for Cyanopeptolin S (NP0022307)

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Record Information
Version2.0
Created at2021-01-06 07:30:55 UTC
Updated at2021-07-15 17:38:41 UTC
NP-MRD IDNP0022307
Secondary Accession NumbersNone
Natural Product Identification
Common NameCyanopeptolin S
Provided ByNPAtlasNPAtlas Logo
Description Cyanopeptolin S is found in Microcystis sp. Cyanopeptolin S was first documented in 1995 (PMID: 7607393). Based on a literature review very few articles have been published on CHEMBL1076838.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0022307 (Cyanopeptolin S)


  Mrv1652307042108063D          

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M  END
Download

3D MOL for NP0022307 (Cyanopeptolin S)

     RDKit          3D

127129  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0022307 (Cyanopeptolin S)


  Mrv1652307042108063D          

127129  0  0  0  0            999 V2000
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    2.8504   -1.1215   -2.0225 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    0.1758   -1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631    1.1846   -2.2806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5765    0.5888   -0.1012 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6078    1.5744    0.2527 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4238    1.5098    1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150    0.5532    2.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4303    2.5716    1.6344 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1341    2.3258    2.8159 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8017    3.9556    1.6851 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8332    4.8914    1.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    6.4512    1.9047 S   0  0  2  0  0  6  0  0  0  0  0  0
    6.0479    7.4184    1.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713    6.9203    3.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    6.5432    1.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399    1.3403    0.0459 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4894    2.5395    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196    1.5506   -1.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758    2.5615   -1.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758    3.2642   -2.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163    7.0570   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646    6.8376   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176    6.9727   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015    4.7438   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262    4.8623    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102    4.8117   -2.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010    6.0541   -1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558    4.7799   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    4.3310   -2.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956    2.5982   -2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5420    3.0452    0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642    1.6126   -2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7876    1.8349   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6197    3.0038   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9016    0.2909    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5803    0.0827    2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4836    1.3992    4.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372    2.9750    3.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712    3.1693    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3012   -0.8610   -3.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2708   -0.0749   -1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2975    0.8681   -3.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0909   -3.3861   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9045   -1.3099    1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9106   -1.8047   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9145   -3.3882    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2041   -1.9425    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700   -3.0815    3.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871   -3.3409    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685   -5.4496    1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4702   -4.8380    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0232   -5.0639    2.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958   -1.2917   -0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400   -2.0548   -2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654   -3.1278   -2.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318   -4.1457   -3.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653   -5.0369   -2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8723   -4.6723   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839   -5.0458    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248   -3.4386    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343   -2.7951   -2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3647    3.2188    3.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5333    0.6405    0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129    2.1568    1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0022307

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H63N9O14S/c1-7-21(3)30-39(58)63-23(5)31(47-35(54)28(50)20-62-64(59,60)61)36(55)44-25(15-12-18-43-40(41)42)33(52)45-26-16-17-29(51)49(37(26)56)32(22(4)8-2)38(57)48(6)27(34(53)46-30)19-24-13-10-9-11-14-24/h9-11,13-14,21-23,25-32,50-51H,7-8,12,15-20H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61)/t21-,22-,23+,25-,26-,27-,28+,29+,30-,31-,32-/m0/s1

> <INCHI_KEY>
LQLBUPVHKUILGJ-LKAQEJCWSA-N

> <FORMULA>
C40H63N9O14S

> <MOLECULAR_WEIGHT>
926.05

> <EXACT_MASS>
925.421518919

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
93.32115571618267

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-{[(5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-hydroxyethoxy]sulfonic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-1.780892823564318

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.67307200120579

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8834752213415085

> <JCHEM_PKA_STRONGEST_BASIC>
11.322818050180597

> <JCHEM_POLAR_SURFACE_AREA>
351.7800000000001

> <JCHEM_REFRACTIVITY>
225.30130000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-hydroxyethoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0022307 (Cyanopeptolin S)

     RDKit          3D

127129  0  0  0  0  0  0  0  0999 V2000
   -0.4881    6.6262   -0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595    5.1064   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    4.4944   -1.7581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7148    4.9611   -1.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508    2.9900   -1.6409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7850    2.4650   -0.4152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786    1.2843   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1472    0.4942    0.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385    1.0707   -1.0711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9227    1.9202   -0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3742    1.7535    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3775    0.8966    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7855    0.7622    2.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1722    1.5027    3.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626    2.3638    3.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7717    2.4853    1.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456   -0.2044   -1.5339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3349   -0.0636   -2.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797   -1.5000   -1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3469   -2.0568   -2.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4400   -2.4657   -0.2941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1459   -2.2530    0.9886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6437   -2.3218    0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0022307 (Cyanopeptolin S)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -0.488   6.626  -0.823  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.460   5.106  -0.658  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.288   4.494  -1.758  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.715   4.961  -1.711  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.251   2.990  -1.641  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.785   2.465  -0.415  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.579   1.284  -0.264  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.147   0.494   0.632  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.739   1.071  -1.071  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.923   1.920  -0.648  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.374   1.754   0.721  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.378   0.897   1.074  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.785   0.762   2.414  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.172   1.503   3.405  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.163   2.364   3.038  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.772   2.485   1.718  0.00  0.00           C+0
HETATM   17  N   UNK     0      -4.146  -0.204  -1.534  0.00  0.00           N+0
HETATM   18  C   UNK     0      -5.335  -0.064  -2.449  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.680  -1.500  -1.383  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.347  -2.057  -2.537  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.440  -2.466  -0.294  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.146  -2.253   0.989  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.644  -2.322   0.696  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.813  -3.350   1.964  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.182  -4.728   1.575  0.00  0.00           C+0
HETATM   26  N   UNK     0      -2.081  -2.958  -0.267  0.00  0.00           N+0
HETATM   27  C   UNK     0      -0.887  -2.434   0.205  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.477  -1.978   1.313  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.260  -2.363  -0.815  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.177  -2.876  -2.142  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.003  -4.105  -2.143  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.890  -4.285  -0.941  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.426  -5.261  -0.080  0.00  0.00           O+0
HETATM   34  N   UNK     0       1.410  -3.059  -0.285  0.00  0.00           N+0
HETATM   35  C   UNK     0       2.637  -3.282  -0.965  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.956  -4.513  -1.159  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.573  -2.288  -1.471  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.742  -1.866  -0.688  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.778  -2.837  -0.276  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.477  -3.888   0.710  0.00  0.00           C+0
HETATM   41  N   UNK     0       6.705  -4.702   0.916  0.00  0.00           N+0
HETATM   42  C   UNK     0       6.736  -5.954   0.666  0.00  0.00           C+0
HETATM   43  N   UNK     0       7.915  -6.685   0.875  0.00  0.00           N+0
HETATM   44  N   UNK     0       5.580  -6.600   0.179  0.00  0.00           N+0
HETATM   45  N   UNK     0       2.850  -1.121  -2.022  0.00  0.00           N+0
HETATM   46  C   UNK     0       2.834   0.176  -1.501  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.063   1.185  -2.281  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.576   0.589  -0.101  0.00  0.00           C+0
HETATM   49  N   UNK     0       3.608   1.574   0.253  0.00  0.00           N+0
HETATM   50  C   UNK     0       4.424   1.510   1.383  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.315   0.553   2.202  0.00  0.00           O+0
HETATM   52  C   UNK     0       5.430   2.572   1.634  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.134   2.326   2.816  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.802   3.956   1.685  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.833   4.891   1.839  0.00  0.00           O+0
HETATM   56  S   UNK     0       5.234   6.451   1.905  0.00  0.00           S+0
HETATM   57  O   UNK     0       6.048   7.418   1.098  0.00  0.00           O+0
HETATM   58  O   UNK     0       5.271   6.920   3.346  0.00  0.00           O+0
HETATM   59  O   UNK     0       3.634   6.543   1.391  0.00  0.00           O+0
HETATM   60  C   UNK     0       1.240   1.340   0.046  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.489   2.539   0.905  0.00  0.00           C+0
HETATM   62  O   UNK     0       0.720   1.551  -1.207  0.00  0.00           O+0
HETATM   63  C   UNK     0       0.176   2.562  -1.875  0.00  0.00           C+0
HETATM   64  O   UNK     0       0.776   3.264  -2.763  0.00  0.00           O+0
HETATM   65  H   UNK     0       0.216   7.057  -0.079  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.165   6.838  -1.864  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.518   6.973  -0.607  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.602   4.744  -0.721  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.826   4.862   0.348  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.810   4.812  -2.722  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.801   6.054  -1.903  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.056   4.780  -0.650  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.338   4.331  -2.359  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.796   2.598  -2.553  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.542   3.045   0.456  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.464   1.613  -2.085  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.788   1.835  -1.358  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.620   3.004  -0.763  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.902   0.291   0.350  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.580   0.083   2.689  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.484   1.399   4.440  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.637   2.975   3.757  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.971   3.169   1.431  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.301  -0.861  -3.240  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.271  -0.075  -1.879  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.298   0.868  -3.028  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.091  -3.386  -0.694  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.905  -1.310   1.529  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.911  -1.805  -0.220  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.915  -3.388   0.584  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.204  -1.942   1.559  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.170  -3.082   3.005  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.687  -3.341   2.092  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.369  -5.450   1.819  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.470  -4.838   0.540  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.023  -5.064   2.265  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.496  -1.292  -0.847  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.640  -2.055  -2.711  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.765  -3.128  -2.715  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.632  -4.146  -3.053  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.365  -5.037  -2.191  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.872  -4.672  -1.284  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.484  -5.046   0.168  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.325  -3.439   0.691  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.034  -2.795  -2.414  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.381  -1.406   0.286  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.297  -1.051  -1.258  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.181  -3.366  -1.218  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.721  -2.308   0.081  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.618  -4.512   0.603  0.00  0.00           H+0
HETATM  111  H   UNK     0       5.358  -3.407   1.748  0.00  0.00           H+0
HETATM  112  H   UNK     0       8.186  -6.981   1.823  0.00  0.00           H+0
HETATM  113  H   UNK     0       8.521  -6.931   0.075  0.00  0.00           H+0
HETATM  114  H   UNK     0       5.686  -7.082  -0.765  0.00  0.00           H+0
HETATM  115  H   UNK     0       4.655  -6.636   0.669  0.00  0.00           H+0
HETATM  116  H   UNK     0       2.311  -1.314  -2.887  0.00  0.00           H+0
HETATM  117  H   UNK     0       2.512  -0.222   0.625  0.00  0.00           H+0
HETATM  118  H   UNK     0       3.692   2.369  -0.441  0.00  0.00           H+0
HETATM  119  H   UNK     0       6.132   2.584   0.758  0.00  0.00           H+0
HETATM  120  H   UNK     0       6.365   3.219   3.193  0.00  0.00           H+0
HETATM  121  H   UNK     0       4.294   4.206   0.744  0.00  0.00           H+0
HETATM  122  H   UNK     0       4.144   4.087   2.570  0.00  0.00           H+0
HETATM  123  H   UNK     0       3.508   7.385   0.881  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.533   0.641   0.601  0.00  0.00           H+0
HETATM  125  H   UNK     0       2.113   2.157   1.775  0.00  0.00           H+0
HETATM  126  H   UNK     0       0.617   2.988   1.378  0.00  0.00           H+0
HETATM  127  H   UNK     0       2.104   3.304   0.433  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    1    3   68   69                                             
CONECT    3    2    4    5   70                                             
CONECT    4    3   71   72   73                                             
CONECT    5    3    6   63   74                                             
CONECT    6    5    7   75                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17   76                                             
CONECT   10    9   11   77   78                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13   79                                                  
CONECT   13   12   14   80                                                  
CONECT   14   13   15   81                                                  
CONECT   15   14   16   82                                                  
CONECT   16   15   11   83                                                  
CONECT   17    9   18   19                                                  
CONECT   18   17   84   85   86                                             
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26   87                                             
CONECT   22   21   23   24   88                                             
CONECT   23   22   89   90   91                                             
CONECT   24   22   25   92   93                                             
CONECT   25   24   94   95   96                                             
CONECT   26   21   27   32                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34   97                                             
CONECT   30   29   31   98   99                                             
CONECT   31   30   32  100  101                                             
CONECT   32   31   33   26  102                                             
CONECT   33   32  103                                                       
CONECT   34   29   35  104                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   45  105                                             
CONECT   38   37   39  106  107                                             
CONECT   39   38   40  108  109                                             
CONECT   40   39   41  110  111                                             
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42  112  113                                                  
CONECT   44   42  114  115                                                  
CONECT   45   37   46  116                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   60  117                                             
CONECT   49   48   50  118                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54  119                                             
CONECT   53   52  120                                                       
CONECT   54   52   55  121  122                                             
CONECT   55   54   56                                                       
CONECT   56   55   57   58   59                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   56  123                                                       
CONECT   60   48   61   62  124                                             
CONECT   61   60  125  126  127                                             
CONECT   62   60   63                                                       
CONECT   63   62   64    5                                                  
CONECT   64   63                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    2                                                            
CONECT   69    2                                                            
CONECT   70    3                                                            
CONECT   71    4                                                            
CONECT   72    4                                                            
CONECT   73    4                                                            
CONECT   74    5                                                            
CONECT   75    6                                                            
CONECT   76    9                                                            
CONECT   77   10                                                            
CONECT   78   10                                                            
CONECT   79   12                                                            
CONECT   80   13                                                            
CONECT   81   14                                                            
CONECT   82   15                                                            
CONECT   83   16                                                            
CONECT   84   18                                                            
CONECT   85   18                                                            
CONECT   86   18                                                            
CONECT   87   21                                                            
CONECT   88   22                                                            
CONECT   89   23                                                            
CONECT   90   23                                                            
CONECT   91   23                                                            
CONECT   92   24                                                            
CONECT   93   24                                                            
CONECT   94   25                                                            
CONECT   95   25                                                            
CONECT   96   25                                                            
CONECT   97   29                                                            
CONECT   98   30                                                            
CONECT   99   30                                                            
CONECT  100   31                                                            
CONECT  101   31                                                            
CONECT  102   32                                                            
CONECT  103   33                                                            
CONECT  104   34                                                            
CONECT  105   37                                                            
CONECT  106   38                                                            
CONECT  107   38                                                            
CONECT  108   39                                                            
CONECT  109   39                                                            
CONECT  110   40                                                            
CONECT  111   40                                                            
CONECT  112   43                                                            
CONECT  113   43                                                            
CONECT  114   44                                                            
CONECT  115   44                                                            
CONECT  116   45                                                            
CONECT  117   48                                                            
CONECT  118   49                                                            
CONECT  119   52                                                            
CONECT  120   53                                                            
CONECT  121   54                                                            
CONECT  122   54                                                            
CONECT  123   59                                                            
CONECT  124   60                                                            
CONECT  125   61                                                            
CONECT  126   61                                                            
CONECT  127   61                                                            
MASTER        0    0    0    0    0    0    0    0  127    0  258    0
END
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3D PDB for NP0022307 (Cyanopeptolin S)

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SMILES for NP0022307 (Cyanopeptolin S)
[H]O[C@@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([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])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])O[S](=O)(=O)O[H]
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INCHI for NP0022307 (Cyanopeptolin S)
InChI=1S/C40H63N9O14S/c1-7-21(3)30-39(58)63-23(5)31(47-35(54)28(50)20-62-64(59,60)61)36(55)44-25(15-12-18-43-40(41)42)33(52)45-26-16-17-29(51)49(37(26)56)32(22(4)8-2)38(57)48(6)27(34(53)46-30)19-24-13-10-9-11-14-24/h9-11,13-14,21-23,25-32,50-51H,7-8,12,15-20H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61)/t21-,22-,23+,25-,26-,27-,28+,29+,30-,31-,32-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-Benzyl-2,8-bis[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulfooxy)propanimidateGenerator
(2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-Benzyl-2,8-bis[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulphooxy)propanimidateGenerator
(2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-Benzyl-2,8-bis[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-hydroxy-3-(sulphooxy)propanimidic acidGenerator
Chemical FormulaC40H63N9O14S
Average Mass926.0500 Da
Monoisotopic Mass925.42152 Da
IUPAC Name[(2R)-2-{[(5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-hydroxyethoxy]sulfonic acid
Traditional Name(2R)-2-{[(5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-2-hydroxyethoxysulfonic acid
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H]([C@@H](C)CC)N2[C@H](O)CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](O)COS(O)(=O)=O)[C@@H](C)OC1=O)C2=O
InChI Identifier
InChI=1S/C40H63N9O14S/c1-7-21(3)30-39(58)63-23(5)31(47-35(54)28(50)20-62-64(59,60)61)36(55)44-25(15-12-18-43-40(41)42)33(52)45-26-16-17-29(51)49(37(26)56)32(22(4)8-2)38(57)48(6)27(34(53)46-30)19-24-13-10-9-11-14-24/h9-11,13-14,21-23,25-32,50-51H,7-8,12,15-20H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61)/t21-,22-,23+,25-,26-,27-,28+,29+,30-,31-,32-/m0/s1
InChI KeyLQLBUPVHKUILGJ-LKAQEJCWSA-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
Microcystis sp.NPAtlas
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
logP-0.33ALOGPS
logP-1.8ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
pKa (Strongest Basic)11.32ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area351.78 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity225.3 m³·mol⁻¹ChemAxon
Polarizability93.32 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA010750  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24664945  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound46881045  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Jakobi C, Oberer L, Quiquerez C, Konig WA, Weckesser J: Cyanopeptolin S, a sulfate-containing depsipeptide from a water bloom of Microcystis sp. FEMS Microbiol Lett. 1995 Jun 15;129(2-3):129-33. doi: 10.1111/j.1574-6968.1995.tb07569.x. [PubMed:7607393  ]