Np mrd loader

Showing NP-Card for Nostophycin B (NP0010354)

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Record Information
Version2.0
Created at2021-01-05 19:54:15 UTC
Updated at2021-07-15 17:05:51 UTC
NP-MRD IDNP0010354
Secondary Accession NumbersNone
Natural Product Identification
Common NameNostophycin B
Provided ByNPAtlasNPAtlas Logo
Description Nostophycin B is found in Nostoc sp. 152. Nostophycin B was first documented in 2011 (PMID: 21948844). Based on a literature review very few articles have been published on Nostophycin B.
Structure
Data?1621576316
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0010354 (Nostophycin B)


  Mrv1652307012121323D          

125129  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0010354 (Nostophycin B)

     RDKit          3D

125129  0  0  0  0  0  0  0  0999 V2000
   -2.3030   -5.0084    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -4.2600   -1.0817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7786   -4.5509   -1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949   -2.7618   -0.6779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4564   -2.5939    0.1723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6136   -1.8371    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6564   -2.4258   -0.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0010354 (Nostophycin B)


  Mrv1652307012121323D          

125129  0  0  0  0            999 V2000
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    9.9163   -2.7659    2.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2324   -1.4935    2.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6444   -0.4472    2.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7752   -0.6878    1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541   -0.5415   -1.3750 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0010354

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])O[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C3([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])[H])C([H])([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H62N8O10/c1-27(2)38-45(63)53-23-11-19-35(53)43(61)49-32(25-30(54)17-9-16-28-12-5-3-6-13-28)39(57)44(62)48-31(20-21-36(46)55)40(58)47-26-37(56)52-22-10-18-34(52)42(60)50-33(41(59)51-38)24-29-14-7-4-8-15-29/h3-8,12-15,27,30-35,38-39,54,57H,9-11,16-26H2,1-2H3,(H2,46,55)(H,47,58)(H,48,62)(H,49,61)(H,50,60)(H,51,59)/t30-,31-,32-,33+,34+,35+,38+,39+/m0/s1

> <INCHI_KEY>
PLGIVKLVRGIMTH-URPROHAVSA-N

> <FORMULA>
C45H62N8O10

> <MOLECULAR_WEIGHT>
875.037

> <EXACT_MASS>
874.458890228

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
94.04807849006667

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3R,6R,9R,18S,21R,22S,25R)-6-benzyl-21-hydroxy-22-[(2S)-2-hydroxy-5-phenylpentyl]-2,5,8,14,17,20,24-heptaoxo-3-(propan-2-yl)-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0^{9,13}]octacosan-18-yl]propanamide

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
-1.050584245333334

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.026653316369226

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.573301994363458

> <JCHEM_PKA_STRONGEST_BASIC>
-2.709156838469517

> <JCHEM_POLAR_SURFACE_AREA>
269.67

> <JCHEM_REFRACTIVITY>
228.80469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,6R,9R,18S,21R,22S,25R)-6-benzyl-21-hydroxy-22-[(2S)-2-hydroxy-5-phenylpentyl]-3-isopropyl-2,5,8,14,17,20,24-heptaoxo-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0^{9,13}]octacosan-18-yl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0010354 (Nostophycin B)

     RDKit          3D

125129  0  0  0  0  0  0  0  0999 V2000
   -2.3030   -5.0084    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -4.2600   -1.0817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7786   -4.5509   -1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949   -2.7618   -0.6779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4564   -2.5939    0.1723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6136   -1.8371    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6564   -2.4258   -0.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520   -0.4551    0.4441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0166   -0.4727    1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2838   -1.0964    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6024   -2.4059    1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8123   -2.9440    1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7599   -2.1789    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4874   -0.8667    0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2780   -0.3462    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755    0.4108    0.7894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359    1.7983    1.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738    2.2114    2.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5710    2.8524    0.2624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0224    3.1326    0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1071    4.6682    0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7313    4.9036    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119    4.1373    0.3933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    4.5321   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875    5.6622   -0.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928    3.7070   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862    4.0042    0.7805 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497    3.6077    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430    2.9923    2.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103    3.8184    0.1222 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1107    5.3173   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0010354 (Nostophycin B)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.303  -5.008   0.231  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.384  -4.260  -1.082  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.779  -4.551  -1.630  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.295  -2.762  -0.678  0.00  0.00           C+0
HETATM    5  N   UNK     0      -3.456  -2.594   0.172  0.00  0.00           N+0
HETATM    6  C   UNK     0      -4.614  -1.837   0.072  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.656  -2.426  -0.451  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.952  -0.455   0.444  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.017  -0.473   1.524  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.284  -1.096   1.167  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.602  -2.406   1.408  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.812  -2.944   1.041  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.760  -2.179   0.411  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.487  -0.867   0.149  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.278  -0.346   0.521  0.00  0.00           C+0
HETATM   16  N   UNK     0      -3.876   0.411   0.789  0.00  0.00           N+0
HETATM   17  C   UNK     0      -3.936   1.798   1.066  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.374   2.211   2.145  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.571   2.852   0.262  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.022   3.133   0.673  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.107   4.668   0.703  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.731   4.904   1.351  0.00  0.00           C+0
HETATM   23  N   UNK     0      -3.912   4.137   0.393  0.00  0.00           N+0
HETATM   24  C   UNK     0      -2.730   4.532  -0.280  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.688   5.662  -0.836  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.493   3.707  -0.392  0.00  0.00           C+0
HETATM   27  N   UNK     0      -0.686   4.004   0.781  0.00  0.00           N+0
HETATM   28  C   UNK     0       0.650   3.608   1.008  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.843   2.992   2.131  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.810   3.818   0.122  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.111   5.317  -0.059  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.982   6.074  -0.663  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.384   7.509  -0.801  0.00  0.00           C+0
HETATM   34  N   UNK     0       0.540   8.485  -1.346  0.00  0.00           N+0
HETATM   35  O   UNK     0       2.527   7.875  -0.417  0.00  0.00           O+0
HETATM   36  N   UNK     0       1.750   3.156  -1.142  0.00  0.00           N+0
HETATM   37  C   UNK     0       2.533   1.970  -1.399  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.702   1.607  -2.616  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.089   1.254  -0.238  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.378   1.717  -0.021  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.150  -0.251  -0.636  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.449  -0.361  -1.359  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.835  -1.711  -1.855  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.072  -1.556  -2.523  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.071  -2.709  -0.776  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.135  -2.398   0.217  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.522  -2.238  -0.297  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.467  -1.953   0.852  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.040  -3.018   1.515  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.916  -2.766   2.572  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.232  -1.494   2.979  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.644  -0.447   2.297  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.775  -0.688   1.249  0.00  0.00           C+0
HETATM   54  N   UNK     0       1.954  -0.542  -1.375  0.00  0.00           N+0
HETATM   55  C   UNK     0       1.469  -1.659  -2.021  0.00  0.00           C+0
HETATM   56  O   UNK     0       1.522  -1.587  -3.336  0.00  0.00           O+0
HETATM   57  C   UNK     0       0.891  -2.927  -1.546  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.835  -4.106  -1.571  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.867  -4.678  -0.162  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.295  -3.523   0.629  0.00  0.00           C+0
HETATM   61  N   UNK     0       0.262  -2.955  -0.272  0.00  0.00           N+0
HETATM   62  C   UNK     0      -1.022  -2.578   0.112  0.00  0.00           C+0
HETATM   63  O   UNK     0      -1.170  -2.015   1.250  0.00  0.00           O+0
HETATM   64  H   UNK     0      -1.773  -5.988   0.121  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.290  -5.236   0.675  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.732  -4.436   1.005  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.694  -4.553  -1.844  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.660  -5.498  -2.238  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.134  -3.787  -2.317  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.475  -4.851  -0.823  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.206  -2.109  -1.531  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.370  -3.237   1.049  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.425   0.006  -0.483  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.575  -1.142   2.327  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.179   0.536   1.874  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.899  -3.038   1.899  0.00  0.00           H+0
HETATM   77  H   UNK     0      -9.052  -3.998   1.243  0.00  0.00           H+0
HETATM   78  H   UNK     0     -10.723  -2.603   0.118  0.00  0.00           H+0
HETATM   79  H   UNK     0     -10.236  -0.230  -0.358  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.092   0.696   0.299  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.914  -0.044   0.844  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.664   2.530  -0.815  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.760   2.672   0.026  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.145   2.867   1.765  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.861   5.027   1.403  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.127   5.115  -0.289  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.683   4.463   2.350  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.553   5.976   1.289  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.987   4.037  -1.328  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.770   2.627  -0.449  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.116   4.582   1.582  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.723   3.454   0.677  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.227   5.693   0.999  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.050   5.416  -0.610  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.672   5.741  -1.652  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.106   6.082   0.015  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.719   8.857  -2.296  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.264   8.841  -0.809  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.171   3.467  -1.948  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.441   1.364   0.648  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.603   1.829   0.919  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.186  -0.745   0.376  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.454   0.317  -2.226  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.306  -0.003  -0.727  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.142  -2.054  -2.637  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.004  -0.777  -3.114  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.399  -3.660  -1.299  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.153  -2.958  -0.199  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.159  -3.282   0.931  0.00  0.00           H+0
HETATM  110  H   UNK     0       5.845  -1.536   0.866  0.00  0.00           H+0
HETATM  111  H   UNK     0       7.603  -1.301  -0.926  0.00  0.00           H+0
HETATM  112  H   UNK     0       7.910  -3.085  -0.871  0.00  0.00           H+0
HETATM  113  H   UNK     0       8.811  -4.029   1.219  0.00  0.00           H+0
HETATM  114  H   UNK     0      10.353  -3.618   3.079  0.00  0.00           H+0
HETATM  115  H   UNK     0      10.921  -1.303   3.810  0.00  0.00           H+0
HETATM  116  H   UNK     0       9.851   0.578   2.565  0.00  0.00           H+0
HETATM  117  H   UNK     0       8.308   0.131   0.706  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.262   0.319  -1.451  0.00  0.00           H+0
HETATM  119  H   UNK     0       0.097  -3.233  -2.289  0.00  0.00           H+0
HETATM  120  H   UNK     0       1.431  -4.972  -2.189  0.00  0.00           H+0
HETATM  121  H   UNK     0       2.812  -3.916  -1.999  0.00  0.00           H+0
HETATM  122  H   UNK     0       2.873  -4.950   0.183  0.00  0.00           H+0
HETATM  123  H   UNK     0       1.125  -5.511  -0.031  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.902  -3.849   1.589  0.00  0.00           H+0
HETATM  125  H   UNK     0       2.035  -2.730   0.835  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    1    3    4   67                                             
CONECT    3    2   68   69   70                                             
CONECT    4    2    5   62   71                                             
CONECT    5    4    6   72                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   16   73                                             
CONECT    9    8   10   74   75                                             
CONECT   10    9   11   15                                                  
CONECT   11   10   12   76                                                  
CONECT   12   11   13   77                                                  
CONECT   13   12   14   78                                                  
CONECT   14   13   15   79                                                  
CONECT   15   14   10   80                                                  
CONECT   16    8   17   81                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23   82                                             
CONECT   20   19   21   83   84                                             
CONECT   21   20   22   85   86                                             
CONECT   22   21   23   87   88                                             
CONECT   23   22   24   19                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   89   90                                             
CONECT   27   26   28   91                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   36   92                                             
CONECT   31   30   32   93   94                                             
CONECT   32   31   33   95   96                                             
CONECT   33   32   34   35                                                  
CONECT   34   33   97   98                                                  
CONECT   35   33                                                            
CONECT   36   30   37   99                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41  100                                             
CONECT   40   39  101                                                       
CONECT   41   39   42   54  102                                             
CONECT   42   41   43  103  104                                             
CONECT   43   42   44   45  105                                             
CONECT   44   43  106                                                       
CONECT   45   43   46  107  108                                             
CONECT   46   45   47  109  110                                             
CONECT   47   46   48  111  112                                             
CONECT   48   47   49   53                                                  
CONECT   49   48   50  113                                                  
CONECT   50   49   51  114                                                  
CONECT   51   50   52  115                                                  
CONECT   52   51   53  116                                                  
CONECT   53   52   48  117                                                  
CONECT   54   41   55  118                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   61  119                                             
CONECT   58   57   59  120  121                                             
CONECT   59   58   60  122  123                                             
CONECT   60   59   61  124  125                                             
CONECT   61   60   62   57                                                  
CONECT   62   61   63    4                                                  
CONECT   63   62                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    2                                                            
CONECT   68    3                                                            
CONECT   69    3                                                            
CONECT   70    3                                                            
CONECT   71    4                                                            
CONECT   72    5                                                            
CONECT   73    8                                                            
CONECT   74    9                                                            
CONECT   75    9                                                            
CONECT   76   11                                                            
CONECT   77   12                                                            
CONECT   78   13                                                            
CONECT   79   14                                                            
CONECT   80   15                                                            
CONECT   81   16                                                            
CONECT   82   19                                                            
CONECT   83   20                                                            
CONECT   84   20                                                            
CONECT   85   21                                                            
CONECT   86   21                                                            
CONECT   87   22                                                            
CONECT   88   22                                                            
CONECT   89   26                                                            
CONECT   90   26                                                            
CONECT   91   27                                                            
CONECT   92   30                                                            
CONECT   93   31                                                            
CONECT   94   31                                                            
CONECT   95   32                                                            
CONECT   96   32                                                            
CONECT   97   34                                                            
CONECT   98   34                                                            
CONECT   99   36                                                            
CONECT  100   39                                                            
CONECT  101   40                                                            
CONECT  102   41                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   44                                                            
CONECT  107   45                                                            
CONECT  108   45                                                            
CONECT  109   46                                                            
CONECT  110   46                                                            
CONECT  111   47                                                            
CONECT  112   47                                                            
CONECT  113   49                                                            
CONECT  114   50                                                            
CONECT  115   51                                                            
CONECT  116   52                                                            
CONECT  117   53                                                            
CONECT  118   54                                                            
CONECT  119   57                                                            
CONECT  120   58                                                            
CONECT  121   58                                                            
CONECT  122   59                                                            
CONECT  123   59                                                            
CONECT  124   60                                                            
CONECT  125   60                                                            
MASTER        0    0    0    0    0    0    0    0  125    0  258    0
END
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3D PDB for NP0010354 (Nostophycin B)

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SMILES for NP0010354 (Nostophycin B)
[H]O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]3([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])O[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C3([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])[H])C([H])([H])C([H])([H])C2([H])[H]
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INCHI for NP0010354 (Nostophycin B)
InChI=1S/C45H62N8O10/c1-27(2)38-45(63)53-23-11-19-35(53)43(61)49-32(25-30(54)17-9-16-28-12-5-3-6-13-28)39(57)44(62)48-31(20-21-36(46)55)40(58)47-26-37(56)52-22-10-18-34(52)42(60)50-33(41(59)51-38)24-29-14-7-4-8-15-29/h3-8,12-15,27,30-35,38-39,54,57H,9-11,16-26H2,1-2H3,(H2,46,55)(H,47,58)(H,48,62)(H,49,61)(H,50,60)(H,51,59)/t30-,31-,32-,33+,34+,35+,38+,39+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
3-[(6R,9R,18S,25R)-6-Benzyl-5,8,17,20,21,24-hexahydroxy-22-(2-hydroxy-5-phenylpentyl)-2,14-dioxo-3-(propan-2-yl)-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0,]octacosa-4,7,16,19,23-pentaen-18-yl]propanimidateGenerator
Chemical FormulaC45H62N8O10
Average Mass875.0370 Da
Monoisotopic Mass874.45889 Da
IUPAC Name3-[(3R,6R,9R,18S,21R,22S,25R)-6-benzyl-21-hydroxy-22-[(2S)-2-hydroxy-5-phenylpentyl]-2,5,8,14,17,20,24-heptaoxo-3-(propan-2-yl)-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0^{9,13}]octacosan-18-yl]propanamide
Traditional Name3-[(3R,6R,9R,18S,21R,22S,25R)-6-benzyl-21-hydroxy-22-[(2S)-2-hydroxy-5-phenylpentyl]-3-isopropyl-2,5,8,14,17,20,24-heptaoxo-1,4,7,13,16,19,23-heptaazatricyclo[23.3.0.0^{9,13}]octacosan-18-yl]propanamide
CAS Registry NumberNot Available
SMILES
CC(C)C1NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(O)C(CC(O)CCCC2=CC=CC=C2)NC(=O)[C@H]2CCCN2C1=O
InChI Identifier
InChI=1S/C45H62N8O10/c1-27(2)38-45(63)53-23-11-19-35(53)43(61)49-32(25-30(54)17-9-16-28-12-5-3-6-13-28)39(57)44(62)48-31(20-21-36(46)55)40(58)47-26-37(56)52-22-10-18-34(52)42(60)50-33(41(59)51-38)24-29-14-7-4-8-15-29/h3-8,12-15,27,30-35,38-39,54,57H,9-11,16-26H2,1-2H3,(H2,46,55)(H,47,58)(H,48,62)(H,49,61)(H,50,60)(H,51,59)/t30?,31-,32?,33+,34+,35+,38?,39?/m0/s1
InChI KeyPLGIVKLVRGIMTH-URPROHAVSA-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
Nostoc sp. 152NPAtlas
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
logP0.86ALOGPS
logP-1.1ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)11.57ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area269.67 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity228.8 m³·mol⁻¹ChemAxon
Polarizability94.05 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA027407  
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 Compound146683735  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Fewer DP, Osterholm J, Rouhiainen L, Jokela J, Wahlsten M, Sivonen K: Nostophycin biosynthesis is directed by a hybrid polyketide synthase-nonribosomal peptide synthetase in the toxic cyanobacterium Nostoc sp. strain 152. Appl Environ Microbiol. 2011 Nov;77(22):8034-40. doi: 10.1128/AEM.05993-11. Epub  2011 Sep 23. [PubMed:21948844  ]