Np mrd loader

Showing NP-Card for Cyanopeptolin 959 (NP0006362)

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Record Information
Version2.0
Created at2020-12-09 03:23:54 UTC
Updated at2021-07-15 16:54:35 UTC
NP-MRD IDNP0006362
Secondary Accession NumbersNone
Natural Product Identification
Common NameCyanopeptolin 959
Provided ByNPAtlasNPAtlas Logo
Description Cyanopeptolin 959 is found in Microcystis sp. Based on a literature review very few articles have been published on Cyanopeptolin 959.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0006362 (Cyanopeptolin 959)


  Mrv1652307012119043D          

128131  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0006362 (Cyanopeptolin 959)

     RDKit          3D

128131  0  0  0  0  0  0  0  0999 V2000
    1.6022   -3.6206    3.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -2.8910    3.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   -3.3407    2.8786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0149   -2.4720    3.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0369   -3.1581    1.3940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9572   -1.7836    0.9771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823   -1.1371   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292   -0.6826   -1.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0006362 (Cyanopeptolin 959)


  Mrv1652307012119043D          

128131  0  0  0  0            999 V2000
    1.6022   -3.6206    3.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4146    2.5900   -1.0465 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3580    3.0295    0.0745 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6027    3.5453   -0.4438 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8352    4.8204   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9035    5.7762   -0.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    5.2656   -0.9923 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843    0.5247   -2.1250 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3935   -0.8478   -2.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -1.4878   -3.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412   -1.6701   -0.8354 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8355   -2.0211   -0.6422 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -1.7369    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429   -1.1340    1.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0179   -2.1238    0.6583 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5061   -1.6990    1.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1835   -3.6297    0.5994 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5005   -4.0139    0.7127 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741   -5.6830    0.6520 S   0  0  2  0  0  6  0  0  0  0  0  0
    9.0625   -6.0577    0.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7111   -6.3029   -0.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3915   -6.3893    2.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388   -2.9650   -1.0028 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6191   -3.9419   -1.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277   -3.4329    0.1086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   -3.9975    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -5.2170    0.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146   -3.9146    3.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641   -2.9651    2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -4.5594    2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -1.7843    3.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422   -3.1123    4.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216   -4.3797    3.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9954   -2.9227    3.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -1.4498    3.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7519   -2.4160    4.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -3.4972    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727   -1.1734    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -0.0798   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043   -2.1791   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5318   -2.9804   -0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5613   -0.7998   -3.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9097   -0.5563   -4.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6588   -1.4656   -2.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1271   -2.6355   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8446   -2.8941    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0392   -0.6024    2.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954   -2.0242    1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4530   -0.7501    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915    1.6220   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474    4.0296   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0023    4.0281    0.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7868    3.0134   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2486    2.6346   -2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6112    2.5802   -0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5243    2.9061    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1528    3.2910    1.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281    4.6316   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366    5.1883    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    5.1590    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    2.6976    0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897    3.9504    2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    3.3131    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.6381    2.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    4.8012   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    1.1977   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352    2.9026    0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646    1.2839    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115    3.4761   -1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828    1.7707   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1510    6.6237    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8811    5.6268   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3626   -2.1668    2.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6064   -4.0383    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0006362

> <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])([H])C1=C([H])C([H])=C([H])C([H])=C1[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/C43H61N9O14S/c1-5-24(2)34-42(61)66-25(3)35(50-38(57)32(53)23-65-67(62,63)64)39(58)47-28(17-12-20-46-43(44)45)36(55)48-29-18-19-33(54)52(40(29)59)31(22-27-15-10-7-11-16-27)41(60)51(4)30(37(56)49-34)21-26-13-8-6-9-14-26/h6-11,13-16,24-25,28-35,53-54H,5,12,17-23H2,1-4H3,(H,47,58)(H,48,55)(H,49,56)(H,50,57)(H4,44,45,46)(H,62,63,64)/t24-,25-,28+,29-,30-,31-,32+,33+,34-,35-/m1/s1

> <INCHI_KEY>
JAQFKPSIKFQVIW-UHFFFAOYSA-N

> <FORMULA>
C43H61N9O14S

> <MOLECULAR_WEIGHT>
960.07

> <EXACT_MASS>
959.405868854

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
96.39344472246262

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-{[(2R,5R,8R,11R,12R,15S,18R,21S)-2,5-dibenzyl-8-[(2R)-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>
-0.31

> <JCHEM_LOGP>
-1.4566303429985763

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.669009854807289

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8834752213415094

> <JCHEM_PKA_STRONGEST_BASIC>
11.309130670908166

> <JCHEM_POLAR_SURFACE_AREA>
351.7800000000001

> <JCHEM_REFRACTIVITY>
236.32370000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2R,5R,8R,11R,12R,15S,18R,21S)-2,5-dibenzyl-8-[(2R)-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 NP0006362 (Cyanopeptolin 959)

     RDKit          3D

128131  0  0  0  0  0  0  0  0999 V2000
    1.6022   -3.6206    3.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567   -2.8910    3.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   -3.3407    2.8786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0149   -2.4720    3.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0369   -3.1581    1.3940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9572   -1.7836    0.9771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823   -1.1371   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292   -0.6826   -1.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052   -0.8736   -0.4904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5597   -2.0344   -1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9643   -1.8484   -1.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3312   -1.2042   -2.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6400   -1.0630   -3.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6201   -1.5760   -2.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3253   -2.2283   -1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9793   -2.3540   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398   -0.1858    0.5344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3507   -0.9657    1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0006362 (Cyanopeptolin 959)

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       1.602  -3.621   3.078  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.357  -2.891   3.513  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.893  -3.341   2.879  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.015  -2.472   3.489  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.037  -3.158   1.394  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.957  -1.784   0.977  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.482  -1.137  -0.136  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.629  -0.683  -1.014  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.905  -0.874  -0.490  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.560  -2.034  -1.151  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.964  -1.848  -1.554  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.331  -1.204  -2.721  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.640  -1.063  -3.116  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.620  -1.576  -2.333  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.325  -2.228  -1.160  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.979  -2.354  -0.787  0.00  0.00           C+0
HETATM   17  N   UNK     0      -3.640  -0.186   0.534  0.00  0.00           N+0
HETATM   18  C   UNK     0      -4.351  -0.966   1.548  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.735   1.224   0.688  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.047   1.718   1.809  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.474   2.131  -0.441  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.310   3.422  -0.374  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.756   3.175  -0.416  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.413   2.986  -1.641  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.769   2.778  -1.730  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.532   2.749  -0.587  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.911   2.931   0.617  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.545   3.140   0.697  0.00  0.00           C+0
HETATM   29  N   UNK     0      -2.067   2.460  -0.438  0.00  0.00           N+0
HETATM   30  C   UNK     0      -1.120   2.627  -1.429  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.699   1.922  -2.404  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.370   3.957  -1.391  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.358   4.517   0.003  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.329   3.434   1.046  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.631   2.684   0.977  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.464   1.488   1.636  0.00  0.00           O+0
HETATM   37  N   UNK     0       0.961   3.842  -1.926  0.00  0.00           N+0
HETATM   38  C   UNK     0       1.704   2.716  -2.254  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.087   2.620  -3.481  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.117   1.596  -1.353  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.175   2.081  -0.368  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.415   2.590  -1.046  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.358   3.030   0.075  0.00  0.00           C+0
HETATM   44  N   UNK     0       6.603   3.545  -0.444  0.00  0.00           N+0
HETATM   45  C   UNK     0       6.835   4.820  -0.473  0.00  0.00           C+0
HETATM   46  N   UNK     0       5.904   5.776  -0.007  0.00  0.00           N+0
HETATM   47  N   UNK     0       8.074   5.266  -0.992  0.00  0.00           N+0
HETATM   48  N   UNK     0       2.684   0.525  -2.125  0.00  0.00           N+0
HETATM   49  C   UNK     0       2.393  -0.848  -2.069  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.058  -1.488  -3.135  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.441  -1.670  -0.835  0.00  0.00           C+0
HETATM   52  N   UNK     0       3.836  -2.021  -0.642  0.00  0.00           N+0
HETATM   53  C   UNK     0       4.592  -1.737   0.518  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.043  -1.134   1.470  0.00  0.00           O+0
HETATM   55  C   UNK     0       6.018  -2.124   0.658  0.00  0.00           C+0
HETATM   56  O   UNK     0       6.506  -1.699   1.873  0.00  0.00           O+0
HETATM   57  C   UNK     0       6.184  -3.630   0.599  0.00  0.00           C+0
HETATM   58  O   UNK     0       7.500  -4.014   0.713  0.00  0.00           O+0
HETATM   59  S   UNK     0       7.674  -5.683   0.652  0.00  0.00           S+0
HETATM   60  O   UNK     0       9.063  -6.058   0.218  0.00  0.00           O+0
HETATM   61  O   UNK     0       6.711  -6.303  -0.331  0.00  0.00           O+0
HETATM   62  O   UNK     0       7.391  -6.389   2.141  0.00  0.00           O+0
HETATM   63  C   UNK     0       1.639  -2.965  -1.003  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.619  -3.942  -1.652  0.00  0.00           C+0
HETATM   65  O   UNK     0       1.028  -3.433   0.109  0.00  0.00           O+0
HETATM   66  C   UNK     0      -0.038  -3.998   0.630  0.00  0.00           C+0
HETATM   67  O   UNK     0      -0.331  -5.217   0.560  0.00  0.00           O+0
HETATM   68  H   UNK     0       2.215  -3.915   3.989  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.264  -2.965   2.480  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.423  -4.559   2.557  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.494  -1.784   3.498  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.242  -3.112   4.618  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.122  -4.380   3.160  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.995  -2.923   3.405  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.894  -1.450   3.119  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.752  -2.416   4.588  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.072  -3.497   1.189  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.373  -1.173   1.644  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.888  -0.080  -1.343  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.004  -2.179  -2.133  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.532  -2.980  -0.569  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.561  -0.800  -3.340  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.910  -0.556  -4.033  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.659  -1.466  -2.642  0.00  0.00           H+0
HETATM   85  H   UNK     0      -8.127  -2.636  -0.541  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.845  -2.894   0.138  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.039  -0.602   2.571  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.095  -2.024   1.497  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.453  -0.750   1.535  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.892   1.622  -1.326  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.047   4.030  -1.265  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.002   4.028   0.508  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.787   3.013  -2.541  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.249   2.635  -2.698  0.00  0.00           H+0
HETATM   95  H   UNK     0      -9.611   2.580  -0.689  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.524   2.906   1.515  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.153   3.291   1.699  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.028   4.632  -2.012  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.537   5.188   0.148  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.238   5.159   0.225  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.472   2.698   0.927  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.290   3.950   2.030  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.374   3.313   1.509  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.408   1.638   2.594  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.426   4.801  -2.095  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.313   1.198  -0.728  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.735   2.903   0.227  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.465   1.284   0.339  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.212   3.476  -1.668  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.883   1.771  -1.592  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.907   3.815   0.707  0.00  0.00           H+0
HETATM  112  H   UNK     0       5.541   2.166   0.770  0.00  0.00           H+0
HETATM  113  H   UNK     0       6.151   6.624   0.535  0.00  0.00           H+0
HETATM  114  H   UNK     0       4.881   5.627  -0.223  0.00  0.00           H+0
HETATM  115  H   UNK     0       8.512   4.869  -1.841  0.00  0.00           H+0
HETATM  116  H   UNK     0       8.560   6.041  -0.472  0.00  0.00           H+0
HETATM  117  H   UNK     0       3.420   0.854  -2.836  0.00  0.00           H+0
HETATM  118  H   UNK     0       2.015  -1.112   0.015  0.00  0.00           H+0
HETATM  119  H   UNK     0       4.311  -2.518  -1.415  0.00  0.00           H+0
HETATM  120  H   UNK     0       6.625  -1.640  -0.145  0.00  0.00           H+0
HETATM  121  H   UNK     0       7.363  -2.167   2.029  0.00  0.00           H+0
HETATM  122  H   UNK     0       5.606  -4.038   1.464  0.00  0.00           H+0
HETATM  123  H   UNK     0       5.771  -4.018  -0.337  0.00  0.00           H+0
HETATM  124  H   UNK     0       7.952  -6.037   2.857  0.00  0.00           H+0
HETATM  125  H   UNK     0       0.901  -2.750  -1.804  0.00  0.00           H+0
HETATM  126  H   UNK     0       2.996  -3.554  -2.609  0.00  0.00           H+0
HETATM  127  H   UNK     0       3.370  -4.259  -0.931  0.00  0.00           H+0
HETATM  128  H   UNK     0       2.015  -4.859  -1.904  0.00  0.00           H+0
CONECT    1    2   68   69   70                                             
CONECT    2    1    3   71   72                                             
CONECT    3    2    4    5   73                                             
CONECT    4    3   74   75   76                                             
CONECT    5    3    6   66   77                                             
CONECT    6    5    7   78                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17   79                                             
CONECT   10    9   11   80   81                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13   82                                                  
CONECT   13   12   14   83                                                  
CONECT   14   13   15   84                                                  
CONECT   15   14   16   85                                                  
CONECT   16   15   11   86                                                  
CONECT   17    9   18   19                                                  
CONECT   18   17   87   88   89                                             
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   29   90                                             
CONECT   22   21   23   91   92                                             
CONECT   23   22   24   28                                                  
CONECT   24   23   25   93                                                  
CONECT   25   24   26   94                                                  
CONECT   26   25   27   95                                                  
CONECT   27   26   28   96                                                  
CONECT   28   27   23   97                                                  
CONECT   29   21   30   35                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37   98                                             
CONECT   33   32   34   99  100                                             
CONECT   34   33   35  101  102                                             
CONECT   35   34   36   29  103                                             
CONECT   36   35  104                                                       
CONECT   37   32   38  105                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   48  106                                             
CONECT   41   40   42  107  108                                             
CONECT   42   41   43  109  110                                             
CONECT   43   42   44  111  112                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45  113  114                                                  
CONECT   47   45  115  116                                                  
CONECT   48   40   49  117                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   63  118                                             
CONECT   52   51   53  119                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57  120                                             
CONECT   56   55  121                                                       
CONECT   57   55   58  122  123                                             
CONECT   58   57   59                                                       
CONECT   59   58   60   61   62                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   59  124                                                       
CONECT   63   51   64   65  125                                             
CONECT   64   63  126  127  128                                             
CONECT   65   63   66                                                       
CONECT   66   65   67    5                                                  
CONECT   67   66                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    2                                                            
CONECT   72    2                                                            
CONECT   73    3                                                            
CONECT   74    4                                                            
CONECT   75    4                                                            
CONECT   76    4                                                            
CONECT   77    5                                                            
CONECT   78    6                                                            
CONECT   79    9                                                            
CONECT   80   10                                                            
CONECT   81   10                                                            
CONECT   82   12                                                            
CONECT   83   13                                                            
CONECT   84   14                                                            
CONECT   85   15                                                            
CONECT   86   16                                                            
CONECT   87   18                                                            
CONECT   88   18                                                            
CONECT   89   18                                                            
CONECT   90   21                                                            
CONECT   91   22                                                            
CONECT   92   22                                                            
CONECT   93   24                                                            
CONECT   94   25                                                            
CONECT   95   26                                                            
CONECT   96   27                                                            
CONECT   97   28                                                            
CONECT   98   32                                                            
CONECT   99   33                                                            
CONECT  100   33                                                            
CONECT  101   34                                                            
CONECT  102   34                                                            
CONECT  103   35                                                            
CONECT  104   36                                                            
CONECT  105   37                                                            
CONECT  106   40                                                            
CONECT  107   41                                                            
CONECT  108   41                                                            
CONECT  109   42                                                            
CONECT  110   42                                                            
CONECT  111   43                                                            
CONECT  112   43                                                            
CONECT  113   46                                                            
CONECT  114   46                                                            
CONECT  115   47                                                            
CONECT  116   47                                                            
CONECT  117   48                                                            
CONECT  118   51                                                            
CONECT  119   52                                                            
CONECT  120   55                                                            
CONECT  121   56                                                            
CONECT  122   57                                                            
CONECT  123   57                                                            
CONECT  124   62                                                            
CONECT  125   63                                                            
CONECT  126   64                                                            
CONECT  127   64                                                            
CONECT  128   64                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  262    0
END
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3D PDB for NP0006362 (Cyanopeptolin 959)

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SMILES for NP0006362 (Cyanopeptolin 959)
[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])([H])C1=C([H])C([H])=C([H])C([H])=C1[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 NP0006362 (Cyanopeptolin 959)
InChI=1S/C43H61N9O14S/c1-5-24(2)34-42(61)66-25(3)35(50-38(57)32(53)23-65-67(62,63)64)39(58)47-28(17-12-20-46-43(44)45)36(55)48-29-18-19-33(54)52(40(29)59)31(22-27-15-10-7-11-16-27)41(60)51(4)30(37(56)49-34)21-26-13-8-6-9-14-26/h6-11,13-16,24-25,28-35,53-54H,5,12,17-23H2,1-4H3,(H,47,58)(H,48,55)(H,49,56)(H,50,57)(H4,44,45,46)(H,62,63,64)/t24-,25-,28+,29-,30-,31-,32+,33+,34-,35-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
N-[2,5-Dibenzyl-8-(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
N-[2,5-Dibenzyl-8-(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
N-[2,5-Dibenzyl-8-(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 FormulaC43H61N9O14S
Average Mass960.0700 Da
Monoisotopic Mass959.40587 Da
IUPAC Name[(2S)-2-{[(2R,5R,8R,11R,12R,15S,18R,21S)-2,5-dibenzyl-8-[(2R)-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(2S)-2-{[(2R,5R,8R,11R,12R,15S,18R,21S)-2,5-dibenzyl-8-[(2R)-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
CCC(C)C1NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC2=CC=CC=C2)N2C(O)CCC(NC(=O)C(CCCN=C(N)N)NC(=O)C(NC(=O)C(O)COS(O)(=O)=O)C(C)OC1=O)C2=O
InChI Identifier
InChI=1S/C43H61N9O14S/c1-5-24(2)34-42(61)66-25(3)35(50-38(57)32(53)23-65-67(62,63)64)39(58)47-28(17-12-20-46-43(44)45)36(55)48-29-18-19-33(54)52(40(29)59)31(22-27-15-10-7-11-16-27)41(60)51(4)30(37(56)49-34)21-26-13-8-6-9-14-26/h6-11,13-16,24-25,28-35,53-54H,5,12,17-23H2,1-4H3,(H,47,58)(H,48,55)(H,49,56)(H,50,57)(H4,44,45,46)(H,62,63,64)
InChI KeyJAQFKPSIKFQVIW-UHFFFAOYSA-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-0.31ALOGPS
logP-1.5ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
pKa (Strongest Basic)11.31ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area351.78 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity236.32 m³·mol⁻¹ChemAxon
Polarizability96.39 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA027638  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146683917  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References