Np mrd loader

Showing NP-Card for Archazolid E (NP0009965)

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Record Information
Version2.0
Created at2021-01-05 19:38:38 UTC
Updated at2021-07-15 17:04:45 UTC
NP-MRD IDNP0009965
Secondary Accession NumbersNone
Natural Product Identification
Common NameArchazolid E
Provided ByNPAtlasNPAtlas Logo
Description Archazolid E is found in Cystobacter. Archazolid E was first documented in 2011 (PMID: 21513292).
Structure
Data?1621576196
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0009965 (Archazolid E)


  Mrv1652307012120353D          

135137  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0009965 (Archazolid E)

     RDKit          3D

135137  0  0  0  0  0  0  0  0999 V2000
  -10.8881   -2.1786    3.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0009965 (Archazolid E)


  Mrv1652307012120353D          

135137  0  0  0  0            999 V2000
  -10.8881   -2.1786    3.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2653   -1.5658    2.5408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0972   -2.1698    1.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6072   -3.2184    2.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4325   -1.6554    0.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2743   -2.2877    0.3881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4424   -2.7350   -1.0317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7412   -1.6082   -1.9800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8889   -2.1899   -3.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9997   -0.8671   -1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1239   -1.3429    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1880   -1.0581   -0.3399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2500   -0.2038   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691    0.1489   -1.0559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8924    1.4800   -1.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285    2.6480   -1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0009965

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])\C([H])=C(\[H])/C(=C(/[H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])\C([H])=C(C([H])([H])[H])/C([H])([H])\C([H])=C(/C(=O)O[C@]([H])(C3=C([H])SC(=N3)[C@@]([H])(OC(=O)N([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@@]([H])(OC([H])([H])[H])[C@@]2([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H72N2O12S/c1-26(2)20-38(61-48(57)49-11)45-50-35(25-63-45)44-31(7)15-13-14-30(6)43(58-12)34(10)37(59-47-42(55)41(54)40(53)39(24-51)60-47)19-17-27(3)21-29(5)22-33(9)36(52)23-28(4)16-18-32(8)46(56)62-44/h13-15,17-19,21-23,25-26,31,33-34,36-44,47,51-55H,16,20,24H2,1-12H3,(H,49,57)/b15-13-,19-17-,27-21-,28-23-,29-22-,30-14-,32-18-/t31-,33-,34-,36+,37+,38-,39+,40+,41-,42+,43+,44-,47+/m0/s1

> <INCHI_KEY>
JOMXBNJRLRZHRP-SLQCXTDCSA-N

> <FORMULA>
C48H72N2O12S

> <MOLECULAR_WEIGHT>
901.17

> <EXACT_MASS>
900.48059694

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
100.14337625164804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-{4-[(2S,3S,4Z,6Z,8S,9S,10R,11Z,13Z,15Z,17S,18S,19Z,22Z)-18-hydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutyl N-methylcarbamate

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
6.477952364000002

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.17529492079986

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207195899692625

> <JCHEM_PKA_STRONGEST_BASIC>
0.778164454286438

> <JCHEM_POLAR_SURFACE_AREA>
206.35999999999999

> <JCHEM_REFRACTIVITY>
248.1115000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-{4-[(2S,3S,4Z,6Z,8S,9S,10R,11Z,13Z,15Z,17S,18S,19Z,22Z)-18-hydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0009965 (Archazolid E)

     RDKit          3D

135137  0  0  0  0  0  0  0  0999 V2000
  -10.8881   -2.1786    3.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2653   -1.5658    2.5408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0972   -2.1698    1.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6072   -3.2184    2.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4325   -1.6554    0.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2743   -2.2877    0.3881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4424   -2.7350   -1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7412   -1.6082   -1.9800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8889   -2.1899   -3.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9997   -0.8671   -1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1239   -1.3429    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1880   -1.0581   -0.3399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2500   -0.2038   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1691    0.1489   -1.0559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8924    1.4800   -1.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285    2.6480   -1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7577    3.2598   -2.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0661    3.4208   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5485    3.7770   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821    3.8662    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8946    3.5789    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363    4.8002    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444    6.0225    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839    4.8901    1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    3.7879    1.9519 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2101    2.8131    2.6612 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    3.1922    0.9663 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1926    2.8772   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    4.2517    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1516    4.2578    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7371    5.6234    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    3.3129    1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7469    2.2489    1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5190    1.5708    2.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167    1.8611   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5348    0.8342   -1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7529   -0.3421   -0.5738 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4658   -1.0632    0.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -2.2301   -0.1350 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4870   -3.3847    0.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7311   -4.5009   -0.2819 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1605   -5.7038    0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3567   -6.8798   -0.2895 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2302   -4.6999   -0.3948 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4515   -5.7359   -1.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9143   -3.4475   -0.8979 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2779   -3.6093   -0.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787   -2.2873   -0.0334 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0519   -1.0914   -0.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3561   -0.1817   -0.1607 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1849   -0.7322    1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409   -0.9561   -1.0145 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6158   -0.0344   -1.7018 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    0.0094   -3.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413   -2.0050   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490   -3.4321   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -1.8827    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949   -0.6893    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -0.2052    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366   -0.7489   -0.8428 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2978   -0.9078   -2.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841    0.3718    1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6910   -0.3707    1.8679 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2920   -1.3490    4.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6728   -2.9050    3.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1593   -2.7129    4.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6286   -0.7038    2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3089   -3.4253   -1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5706   -3.2971   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8787   -0.9136   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6051    5.8897    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509    4.2417    2.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2085    2.9109    3.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0009965 (Archazolid E)

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     -10.888  -2.179   3.692  0.00  0.00           C+0
HETATM    2  N   UNK     0     -10.265  -1.566   2.541  0.00  0.00           N+0
HETATM    3  C   UNK     0      -9.097  -2.170   1.997  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.607  -3.218   2.501  0.00  0.00           O+0
HETATM    5  O   UNK     0      -8.432  -1.655   0.896  0.00  0.00           O+0
HETATM    6  C   UNK     0      -7.274  -2.288   0.388  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.442  -2.735  -1.032  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.741  -1.608  -1.980  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.889  -2.190  -3.370  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.000  -0.867  -1.634  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.124  -1.343   0.543  0.00  0.00           C+0
HETATM   12  N   UNK     0      -5.188  -1.058  -0.340  0.00  0.00           N+0
HETATM   13  C   UNK     0      -4.250  -0.204  -0.052  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.169   0.149  -1.056  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.892   1.480  -1.157  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.529   2.648  -1.287  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.758   3.260  -2.433  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.066   3.421  -0.172  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.548   3.777  -0.188  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.382   3.866   0.867  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.895   3.579   0.961  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.136   4.800   0.955  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.844   6.022   0.380  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.084   4.890   1.401  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.820   3.788   1.952  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.210   2.813   2.661  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.878   3.192   0.966  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.193   2.877  -0.341  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.855   4.252   0.675  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.152   4.258   0.905  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.737   5.623   0.419  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.009   3.313   1.512  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.747   2.249   1.062  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.519   1.571   2.196  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.917   1.861  -0.281  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.535   0.834  -1.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.753  -0.342  -0.574  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.466  -1.063   0.410  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.937  -2.230  -0.135  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.487  -3.385   0.512  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.731  -4.501  -0.282  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.160  -5.704   0.433  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.357  -6.880  -0.290  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.230  -4.700  -0.395  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.452  -5.736  -1.280  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.914  -3.447  -0.898  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.278  -3.609  -0.846  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.479  -2.287  -0.033  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.052  -1.091  -0.448  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.356  -0.182  -0.161  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.185  -0.732   1.249  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.341  -0.956  -1.014  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.616  -0.034  -1.702  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.876   0.009  -3.066  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.641  -2.005  -0.292  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.149  -3.432  -0.470  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.591  -1.883   0.511  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.095  -0.689   0.840  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.176  -0.205   0.255  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.937  -0.749  -0.843  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.298  -0.908  -2.170  0.00  0.00           C+0
HETATM   62  C   UNK     0      -4.284   0.372   1.190  0.00  0.00           C+0
HETATM   63  S   UNK     0      -5.691  -0.371   1.868  0.00  0.00           S+0
HETATM   64  H   UNK     0     -11.292  -1.349   4.324  0.00  0.00           H+0
HETATM   65  H   UNK     0     -11.673  -2.905   3.409  0.00  0.00           H+0
HETATM   66  H   UNK     0     -10.159  -2.713   4.333  0.00  0.00           H+0
HETATM   67  H   UNK     0     -10.629  -0.704   2.090  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.065  -3.180   1.009  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.309  -3.425  -1.065  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.571  -3.297  -1.364  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.879  -0.914  -2.007  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.155  -2.971  -3.599  0.00  0.00           H+0
HETATM   73  H   UNK     0      -8.903  -2.663  -3.459  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.844  -1.407  -4.154  0.00  0.00           H+0
HETATM   75  H   UNK     0      -9.803  -1.541  -1.288  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.754  -0.068  -0.915  0.00  0.00           H+0
HETATM   77  H   UNK     0      -9.383  -0.363  -2.552  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.518  -0.219  -2.072  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.131   3.038   0.366  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.874   3.978  -1.208  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.660   4.762   0.354  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.814   4.436   1.682  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.812   2.864   1.757  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.608   3.026   0.008  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.262   5.701  -0.586  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.131   6.832   0.192  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.614   6.372   1.097  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.605   5.890   1.354  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.551   4.242   2.717  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.209   2.911   3.643  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.359   2.343   1.414  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.579   3.774  -0.634  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.975   2.755  -1.109  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.531   2.017  -0.290  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.360   5.147   0.177  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.995   6.427   0.633  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.622   5.898   1.008  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.003   5.529  -0.620  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.142   3.513   2.634  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.553   1.294   1.895  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.690   2.280   3.043  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.952   0.741   2.638  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.662   2.504  -0.927  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.826   0.850  -2.091  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.759  -1.008  -1.462  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.653  -2.366  -1.206  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.258  -4.432  -1.279  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.052  -5.585   0.577  0.00  0.00           H+0
HETATM  109  H   UNK     0       5.566  -5.802   1.464  0.00  0.00           H+0
HETATM  110  H   UNK     0       5.294  -6.669  -1.257  0.00  0.00           H+0
HETATM  111  H   UNK     0       7.601  -5.017   0.602  0.00  0.00           H+0
HETATM  112  H   UNK     0       8.174  -5.538  -1.938  0.00  0.00           H+0
HETATM  113  H   UNK     0       7.553  -3.275  -1.935  0.00  0.00           H+0
HETATM  114  H   UNK     0       9.658  -2.917  -0.261  0.00  0.00           H+0
HETATM  115  H   UNK     0       7.722  -2.518   1.022  0.00  0.00           H+0
HETATM  116  H   UNK     0       8.524  -0.702   0.353  0.00  0.00           H+0
HETATM  117  H   UNK     0       3.011   0.845  -0.118  0.00  0.00           H+0
HETATM  118  H   UNK     0       4.203  -0.652   1.732  0.00  0.00           H+0
HETATM  119  H   UNK     0       2.544  -0.080   1.878  0.00  0.00           H+0
HETATM  120  H   UNK     0       2.930  -1.797   1.269  0.00  0.00           H+0
HETATM  121  H   UNK     0       2.992  -1.464  -1.779  0.00  0.00           H+0
HETATM  122  H   UNK     0       1.247   0.779  -3.533  0.00  0.00           H+0
HETATM  123  H   UNK     0       1.603  -1.006  -3.465  0.00  0.00           H+0
HETATM  124  H   UNK     0       2.960   0.210  -3.185  0.00  0.00           H+0
HETATM  125  H   UNK     0       3.143  -3.393  -0.935  0.00  0.00           H+0
HETATM  126  H   UNK     0       2.093  -3.972   0.480  0.00  0.00           H+0
HETATM  127  H   UNK     0       1.494  -3.979  -1.188  0.00  0.00           H+0
HETATM  128  H   UNK     0       0.313  -2.856   0.998  0.00  0.00           H+0
HETATM  129  H   UNK     0       0.208  -0.074   1.730  0.00  0.00           H+0
HETATM  130  H   UNK     0      -1.524   0.766   0.681  0.00  0.00           H+0
HETATM  131  H   UNK     0      -2.425  -1.750  -0.575  0.00  0.00           H+0
HETATM  132  H   UNK     0      -0.984   0.043  -2.640  0.00  0.00           H+0
HETATM  133  H   UNK     0      -2.055  -1.321  -2.908  0.00  0.00           H+0
HETATM  134  H   UNK     0      -0.526  -1.690  -2.141  0.00  0.00           H+0
HETATM  135  H   UNK     0      -3.615   1.112   1.660  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    1    3   67                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11   68                                             
CONECT    7    6    8   69   70                                             
CONECT    8    7    9   10   71                                             
CONECT    9    8   72   73   74                                             
CONECT   10    8   75   76   77                                             
CONECT   11    6   12   63                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   62                                                  
CONECT   14   13   15   60   78                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18   79   80   81                                             
CONECT   20   18   21   82                                                  
CONECT   21   20   22   83   84                                             
CONECT   22   21   23   24                                                  
CONECT   23   22   85   86   87                                             
CONECT   24   22   25   88                                                  
CONECT   25   24   26   27   89                                             
CONECT   26   25   90                                                       
CONECT   27   25   28   29   91                                             
CONECT   28   27   92   93   94                                             
CONECT   29   27   30   95                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   96   97   98                                             
CONECT   32   30   33   99                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33  100  101  102                                             
CONECT   35   33   36  103                                                  
CONECT   36   35   37  104                                                  
CONECT   37   36   38   50  105                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   48  106                                             
CONECT   40   39   41                                                       
CONECT   41   40   42   44  107                                             
CONECT   42   41   43  108  109                                             
CONECT   43   42  110                                                       
CONECT   44   41   45   46  111                                             
CONECT   45   44  112                                                       
CONECT   46   44   47   48  113                                             
CONECT   47   46  114                                                       
CONECT   48   46   49   39  115                                             
CONECT   49   48  116                                                       
CONECT   50   37   51   52  117                                             
CONECT   51   50  118  119  120                                             
CONECT   52   50   53   55  121                                             
CONECT   53   52   54                                                       
CONECT   54   53  122  123  124                                             
CONECT   55   52   56   57                                                  
CONECT   56   55  125  126  127                                             
CONECT   57   55   58  128                                                  
CONECT   58   57   59  129                                                  
CONECT   59   58   60  130                                                  
CONECT   60   59   61   14  131                                             
CONECT   61   60  132  133  134                                             
CONECT   62   13   63  135                                                  
CONECT   63   62   11                                                       
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    2                                                            
CONECT   68    6                                                            
CONECT   69    7                                                            
CONECT   70    7                                                            
CONECT   71    8                                                            
CONECT   72    9                                                            
CONECT   73    9                                                            
CONECT   74    9                                                            
CONECT   75   10                                                            
CONECT   76   10                                                            
CONECT   77   10                                                            
CONECT   78   14                                                            
CONECT   79   19                                                            
CONECT   80   19                                                            
CONECT   81   19                                                            
CONECT   82   20                                                            
CONECT   83   21                                                            
CONECT   84   21                                                            
CONECT   85   23                                                            
CONECT   86   23                                                            
CONECT   87   23                                                            
CONECT   88   24                                                            
CONECT   89   25                                                            
CONECT   90   26                                                            
CONECT   91   27                                                            
CONECT   92   28                                                            
CONECT   93   28                                                            
CONECT   94   28                                                            
CONECT   95   29                                                            
CONECT   96   31                                                            
CONECT   97   31                                                            
CONECT   98   31                                                            
CONECT   99   32                                                            
CONECT  100   34                                                            
CONECT  101   34                                                            
CONECT  102   34                                                            
CONECT  103   35                                                            
CONECT  104   36                                                            
CONECT  105   37                                                            
CONECT  106   39                                                            
CONECT  107   41                                                            
CONECT  108   42                                                            
CONECT  109   42                                                            
CONECT  110   43                                                            
CONECT  111   44                                                            
CONECT  112   45                                                            
CONECT  113   46                                                            
CONECT  114   47                                                            
CONECT  115   48                                                            
CONECT  116   49                                                            
CONECT  117   50                                                            
CONECT  118   51                                                            
CONECT  119   51                                                            
CONECT  120   51                                                            
CONECT  121   52                                                            
CONECT  122   54                                                            
CONECT  123   54                                                            
CONECT  124   54                                                            
CONECT  125   56                                                            
CONECT  126   56                                                            
CONECT  127   56                                                            
CONECT  128   57                                                            
CONECT  129   58                                                            
CONECT  130   59                                                            
CONECT  131   60                                                            
CONECT  132   61                                                            
CONECT  133   61                                                            
CONECT  134   61                                                            
CONECT  135   62                                                            
MASTER        0    0    0    0    0    0    0    0  135    0  274    0
END
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3D PDB for NP0009965 (Archazolid E)

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SMILES for NP0009965 (Archazolid E)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])\C([H])=C(\[H])/C(=C(/[H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])\C([H])=C(C([H])([H])[H])/C([H])([H])\C([H])=C(/C(=O)O[C@]([H])(C3=C([H])SC(=N3)[C@@]([H])(OC(=O)N([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C(C([H])([H])[H])\[C@@]([H])(OC([H])([H])[H])[C@@]2([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0009965 (Archazolid E)
InChI=1S/C48H72N2O12S/c1-26(2)20-38(61-48(57)49-11)45-50-35(25-63-45)44-31(7)15-13-14-30(6)43(58-12)34(10)37(59-47-42(55)41(54)40(53)39(24-51)60-47)19-17-27(3)21-29(5)22-33(9)36(52)23-28(4)16-18-32(8)46(56)62-44/h13-15,17-19,21-23,25-26,31,33-34,36-44,47,51-55H,16,20,24H2,1-12H3,(H,49,57)/b15-13-,19-17-,27-21-,28-23-,29-22-,30-14-,32-18-/t31-,33-,34-,36+,37+,38-,39+,40+,41-,42+,43+,44-,47+/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC48H72N2O12S
Average Mass901.1700 Da
Monoisotopic Mass900.48060 Da
IUPAC Name(1S)-1-{4-[(2S,3S,4Z,6Z,8S,9S,10R,11Z,13Z,15Z,17S,18S,19Z,22Z)-18-hydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutyl N-methylcarbamate
Traditional Name(1S)-1-{4-[(2S,3S,4Z,6Z,8S,9S,10R,11Z,13Z,15Z,17S,18S,19Z,22Z)-18-hydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutyl N-methylcarbamate
CAS Registry NumberNot Available
SMILES
CNC(=O)O[C@@H](CC(C)C)C1=NC(=CS1)[C@H]1OC(=O)\C(C)=C/C\C(C)=C/[C@@H](O)[C@@H](C)\C=C(\C)/C=C(/C)\C=C/[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C)[C@H](OC)\C(C)=C/C=C\[C@@H]1C
InChI Identifier
InChI=1S/C48H72N2O12S/c1-26(2)20-38(61-48(57)49-11)45-50-35(25-63-45)44-31(7)15-13-14-30(6)43(58-12)34(10)37(59-47-42(55)41(54)40(53)39(24-51)60-47)19-17-27(3)21-29(5)22-33(9)36(52)23-28(4)16-18-32(8)46(56)62-44/h13-15,17-19,21-23,25-26,31,33-34,36-44,47,51-55H,16,20,24H2,1-12H3,(H,49,57)/b15-13-,19-17-,27-21-,28-23-,29-22-,30-14-,32-18-/t31-,33-,34-,36+,37+,38-,39+,40+,41-,42+,43+,44-,47+/m0/s1
InChI KeyJOMXBNJRLRZHRP-SLQCXTDCSA-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
CystobacterNPAtlas
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
logP4.83ALOGPS
logP6.48ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)0.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area206.36 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity248.11 m³·mol⁻¹ChemAxon
Polarizability100.14 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Horstmann N, Essig S, Bockelmann S, Wieczorek H, Huss M, Sasse F, Menche D: Archazolid A-15-O-beta-D-glucopyranoside and iso-archazolid B: potent V-ATPase inhibitory polyketides from the myxobacteria Cystobacter violaceus and Archangium gephyra. J Nat Prod. 2011 May 27;74(5):1100-5. doi: 10.1021/np200036v. Epub 2011 Apr 22. [PubMed:21513292  ]