Np mrd loader

Showing NP-Card for Nodulapeptin 885 (NP0015885)

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Record Information
Version2.0
Created at2021-01-06 01:01:31 UTC
Updated at2021-07-15 17:21:12 UTC
NP-MRD IDNP0015885
Secondary Accession NumbersNone
Natural Product Identification
Common NameNodulapeptin 885
Provided ByNPAtlasNPAtlas Logo
Description Nodulapeptin 885 is found in Nodularia spumigena. Based on a literature review very few articles have been published on 3-phenyl-2-[({2,5,11,14-tetrahydroxy-7-methyl-3-[2-(methylsulfanyl)ethyl]-8-oxo-6,9-bis(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]propanoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0015885 (Nodulapeptin 885)


  Mrv1652307042107123D          

126129  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0015885 (Nodulapeptin 885)

     RDKit          3D

126129  0  0  0  0  0  0  0  0999 V2000
   -3.4486    8.3324   -3.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354    7.2558   -1.9056 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908    5.5483   -2.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239    4.7187   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    3.2589   -1.5196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2878    2.6149   -0.2443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252    1.4263    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0015885 (Nodulapeptin 885)


  Mrv1652307042107123D          

126129  0  0  0  0            999 V2000
   -3.4486    8.3324   -3.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0136    0.9021    0.9339 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1778    1.7204    1.0358 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3468    1.2443    0.2434 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8112   -0.0947    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598   -0.3526    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1596   -1.6358    1.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6000   -2.7049    1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6610   -2.4872    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2615   -1.1940   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9003    1.3959    3.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4912    3.5396   -0.8970 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7078    4.5507   -1.7196 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0015885

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H63N7O8S/c1-31(2)40-44(58)50-37(25-23-32-16-8-5-9-17-32)45(59)54(3)39(26-24-33-18-10-6-11-19-33)43(57)49-36(27-29-63-4)41(55)48-28-15-14-22-35(42(56)53-40)51-47(62)52-38(46(60)61)30-34-20-12-7-13-21-34/h5-13,16-21,31,35-40H,14-15,22-30H2,1-4H3,(H,48,55)(H,49,57)(H,50,58)(H,53,56)(H,60,61)(H2,51,52,62)/t35-,36-,37+,38+,39-,40+/m0/s1

> <INCHI_KEY>
VACYSUXYVYRUHZ-UHFFFAOYSA-N

> <FORMULA>
C47H63N7O8S

> <MOLECULAR_WEIGHT>
886.12

> <EXACT_MASS>
885.445883191

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
97.31394231344984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-({[(3S,6S,9R,12R,15S)-7-methyl-3-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
4.561945109000001

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.964976696853087

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.817435286936849

> <JCHEM_POLAR_SURFACE_AREA>
215.14

> <JCHEM_REFRACTIVITY>
241.4349000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-({[(3S,6S,9R,12R,15S)-12-isopropyl-7-methyl-3-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0015885 (Nodulapeptin 885)

     RDKit          3D

126129  0  0  0  0  0  0  0  0999 V2000
   -3.4486    8.3324   -3.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354    7.2558   -1.9056 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908    5.5483   -2.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239    4.7187   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    3.2589   -1.5196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2878    2.6149   -0.2443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252    1.4263    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218    0.7558    1.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2089    0.9503   -0.2984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2206    0.9720    0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9008    0.1279    2.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0245    0.3017    2.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1509   -0.4917    2.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1637   -0.3153    3.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0920    0.6605    4.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9676    1.4666    4.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9582    1.2873    3.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036   -0.3041   -1.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7635   -0.2183   -2.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737   -1.5561   -0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871   -2.4843   -0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -2.0684   -0.1355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3900   -3.5939   -0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074   -3.9751   -1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134   -5.4528   -1.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5527   -6.2067   -1.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985   -7.5825   -1.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0015885 (Nodulapeptin 885)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -3.449   8.332  -3.323  0.00  0.00           C+0
HETATM    2  S   UNK     0      -3.235   7.256  -1.906  0.00  0.00           S+0
HETATM    3  C   UNK     0      -2.891   5.548  -2.481  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.724   4.719  -1.234  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.426   3.259  -1.520  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.288   2.615  -0.244  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.925   1.426   0.189  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.322   0.756   1.053  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.209   0.950  -0.298  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.221   0.972   0.830  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.901   0.128   2.003  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.024   0.302   2.988  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.151  -0.492   2.983  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.164  -0.315   3.903  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.092   0.661   4.867  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.968   1.467   4.887  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.958   1.287   3.966  0.00  0.00           C+0
HETATM   18  N   UNK     0      -4.204  -0.304  -1.024  0.00  0.00           N+0
HETATM   19  C   UNK     0      -4.763  -0.218  -2.402  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.774  -1.556  -0.617  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.687  -2.484  -0.662  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.476  -2.068  -0.136  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.390  -3.594  -0.356  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.507  -3.975  -1.799  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.413  -5.453  -1.871  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.553  -6.207  -1.738  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.498  -7.582  -1.803  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.299  -8.247  -2.004  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.162  -7.504  -2.137  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.217  -6.123  -2.071  0.00  0.00           C+0
HETATM   31  N   UNK     0      -1.322  -1.496  -0.789  0.00  0.00           N+0
HETATM   32  C   UNK     0       0.026  -1.771  -0.480  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.802  -1.879  -1.496  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.639  -1.947   0.824  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.876  -2.858   0.720  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.477  -3.010   2.086  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.398  -4.207   0.203  0.00  0.00           C+0
HETATM   38  N   UNK     0       0.958  -0.797   1.602  0.00  0.00           N+0
HETATM   39  C   UNK     0       1.238   0.522   1.306  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.508   1.402   1.916  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.240   1.120   0.403  0.00  0.00           C+0
HETATM   42  N   UNK     0       3.568   0.559   0.603  0.00  0.00           N+0
HETATM   43  C   UNK     0       4.718   1.391   0.725  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.554   2.653   0.638  0.00  0.00           O+0
HETATM   45  N   UNK     0       6.014   0.902   0.934  0.00  0.00           N+0
HETATM   46  C   UNK     0       7.178   1.720   1.036  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.347   1.244   0.243  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.811  -0.095   0.623  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.760  -0.353   1.587  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.160  -1.636   1.911  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.600  -2.705   1.257  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.661  -2.487   0.300  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.261  -1.194  -0.023  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.600   1.933   2.452  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.900   1.396   3.351  0.00  0.00           O+0
HETATM   56  O   UNK     0       8.689   2.669   2.828  0.00  0.00           O+0
HETATM   57  C   UNK     0       1.837   1.126  -1.058  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.119   2.460  -1.728  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.491   3.540  -0.897  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.708   4.551  -1.720  0.00  0.00           C+0
HETATM   61  N   UNK     0      -0.203   3.950  -2.656  0.00  0.00           N+0
HETATM   62  C   UNK     0      -1.251   3.071  -2.418  0.00  0.00           C+0
HETATM   63  O   UNK     0      -1.240   1.939  -3.038  0.00  0.00           O+0
HETATM   64  H   UNK     0      -4.179   9.169  -3.121  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.449   8.790  -3.560  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.793   7.777  -4.208  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.769   5.186  -3.028  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.980   5.604  -3.079  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.731   4.702  -0.726  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.057   5.197  -0.525  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.358   2.907  -2.065  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.615   3.138   0.413  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.591   1.762  -0.996  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.382   2.020   1.169  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.236   0.649   0.449  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.002   0.488   2.537  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.875  -0.947   1.779  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.206  -1.263   2.216  0.00  0.00           H+0
HETATM   79  H   UNK     0      -9.049  -0.949   3.890  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.885   0.813   5.606  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.891   2.241   5.640  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.055   1.905   3.950  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.506   0.600  -2.466  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.953   0.029  -3.111  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.253  -1.131  -2.719  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.386  -1.967   0.973  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.554  -4.044   0.170  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.320  -3.992   0.151  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.656  -3.520  -2.389  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.422  -3.576  -2.229  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.513  -5.735  -1.580  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.379  -8.194  -1.703  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.221  -9.322  -2.059  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.195  -7.963  -2.291  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.305  -5.559  -2.183  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.540  -0.806  -1.572  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.093  -2.617   1.403  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.628  -2.488   0.033  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.945  -4.030   2.142  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.276  -2.262   2.223  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.730  -2.952   2.906  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.702  -4.042  -0.632  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.031  -4.865   1.001  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.292  -4.731  -0.234  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.982  -1.030   2.670  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.389   2.227   0.630  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.737  -0.477   0.669  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.147  -0.136   1.021  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.903   2.750   0.680  0.00  0.00           H+0
HETATM  110  H   UNK     0       9.187   1.960   0.375  0.00  0.00           H+0
HETATM  111  H   UNK     0       8.130   1.221  -0.852  0.00  0.00           H+0
HETATM  112  H   UNK     0      10.214   0.459   2.116  0.00  0.00           H+0
HETATM  113  H   UNK     0      10.906  -1.847   2.672  0.00  0.00           H+0
HETATM  114  H   UNK     0       9.888  -3.740   1.483  0.00  0.00           H+0
HETATM  115  H   UNK     0       8.222  -3.357  -0.217  0.00  0.00           H+0
HETATM  116  H   UNK     0       7.508  -1.108  -0.797  0.00  0.00           H+0
HETATM  117  H   UNK     0       8.602   3.692   2.748  0.00  0.00           H+0
HETATM  118  H   UNK     0       2.379   0.331  -1.611  0.00  0.00           H+0
HETATM  119  H   UNK     0       0.760   0.909  -1.115  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.212   2.614  -1.755  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.758   2.449  -2.765  0.00  0.00           H+0
HETATM  122  H   UNK     0       2.208   4.102  -0.278  0.00  0.00           H+0
HETATM  123  H   UNK     0       0.742   3.100  -0.199  0.00  0.00           H+0
HETATM  124  H   UNK     0       1.488   5.140  -2.249  0.00  0.00           H+0
HETATM  125  H   UNK     0       0.258   5.245  -1.000  0.00  0.00           H+0
HETATM  126  H   UNK     0      -0.053   4.211  -3.686  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   67   68                                             
CONECT    4    3    5   69   70                                             
CONECT    5    4    6   62   71                                             
CONECT    6    5    7   72                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   18   73                                             
CONECT   10    9   11   74   75                                             
CONECT   11   10   12   76   77                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14   78                                                  
CONECT   14   13   15   79                                                  
CONECT   15   14   16   80                                                  
CONECT   16   15   17   81                                                  
CONECT   17   16   12   82                                                  
CONECT   18    9   19   20                                                  
CONECT   19   18   83   84   85                                             
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   31   86                                             
CONECT   23   22   24   87   88                                             
CONECT   24   23   25   89   90                                             
CONECT   25   24   26   30                                                  
CONECT   26   25   27   91                                                  
CONECT   27   26   28   92                                                  
CONECT   28   27   29   93                                                  
CONECT   29   28   30   94                                                  
CONECT   30   29   25   95                                                  
CONECT   31   22   32   96                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   38   97                                             
CONECT   35   34   36   37   98                                             
CONECT   36   35   99  100  101                                             
CONECT   37   35  102  103  104                                             
CONECT   38   34   39  105                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   57  106                                             
CONECT   42   41   43  107                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46  108                                                  
CONECT   46   45   47   54  109                                             
CONECT   47   46   48  110  111                                             
CONECT   48   47   49   53                                                  
CONECT   49   48   50  112                                                  
CONECT   50   49   51  113                                                  
CONECT   51   50   52  114                                                  
CONECT   52   51   53  115                                                  
CONECT   53   52   48  116                                                  
CONECT   54   46   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54  117                                                       
CONECT   57   41   58  118  119                                             
CONECT   58   57   59  120  121                                             
CONECT   59   58   60  122  123                                             
CONECT   60   59   61  124  125                                             
CONECT   61   60   62  126                                                  
CONECT   62   61   63    5                                                  
CONECT   63   62                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    3                                                            
CONECT   68    3                                                            
CONECT   69    4                                                            
CONECT   70    4                                                            
CONECT   71    5                                                            
CONECT   72    6                                                            
CONECT   73    9                                                            
CONECT   74   10                                                            
CONECT   75   10                                                            
CONECT   76   11                                                            
CONECT   77   11                                                            
CONECT   78   13                                                            
CONECT   79   14                                                            
CONECT   80   15                                                            
CONECT   81   16                                                            
CONECT   82   17                                                            
CONECT   83   19                                                            
CONECT   84   19                                                            
CONECT   85   19                                                            
CONECT   86   22                                                            
CONECT   87   23                                                            
CONECT   88   23                                                            
CONECT   89   24                                                            
CONECT   90   24                                                            
CONECT   91   26                                                            
CONECT   92   27                                                            
CONECT   93   28                                                            
CONECT   94   29                                                            
CONECT   95   30                                                            
CONECT   96   31                                                            
CONECT   97   34                                                            
CONECT   98   35                                                            
CONECT   99   36                                                            
CONECT  100   36                                                            
CONECT  101   36                                                            
CONECT  102   37                                                            
CONECT  103   37                                                            
CONECT  104   37                                                            
CONECT  105   38                                                            
CONECT  106   41                                                            
CONECT  107   42                                                            
CONECT  108   45                                                            
CONECT  109   46                                                            
CONECT  110   47                                                            
CONECT  111   47                                                            
CONECT  112   49                                                            
CONECT  113   50                                                            
CONECT  114   51                                                            
CONECT  115   52                                                            
CONECT  116   53                                                            
CONECT  117   56                                                            
CONECT  118   57                                                            
CONECT  119   57                                                            
CONECT  120   58                                                            
CONECT  121   58                                                            
CONECT  122   59                                                            
CONECT  123   59                                                            
CONECT  124   60                                                            
CONECT  125   60                                                            
CONECT  126   61                                                            
MASTER        0    0    0    0    0    0    0    0  126    0  258    0
END
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3D PDB for NP0015885 (Nodulapeptin 885)

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SMILES for NP0015885 (Nodulapeptin 885)
[H]OC(=O)[C@]([H])(N([H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([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])C1=C([H])C([H])=C([H])C([H])=C1[H]
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INCHI for NP0015885 (Nodulapeptin 885)
InChI=1S/C47H63N7O8S/c1-31(2)40-44(58)50-37(25-23-32-16-8-5-9-17-32)45(59)54(3)39(26-24-33-18-10-6-11-19-33)43(57)49-36(27-29-63-4)41(55)48-28-15-14-22-35(42(56)53-40)51-47(62)52-38(46(60)61)30-34-20-12-7-13-21-34/h5-13,16-21,31,35-40H,14-15,22-30H2,1-4H3,(H,48,55)(H,49,57)(H,50,58)(H,53,56)(H,60,61)(H2,51,52,62)/t35-,36-,37+,38+,39-,40+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
3-Phenyl-2-[({2,5,11,14-tetrahydroxy-7-methyl-3-[2-(methylsulfanyl)ethyl]-8-oxo-6,9-bis(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]propanoateGenerator
3-Phenyl-2-[({2,5,11,14-tetrahydroxy-7-methyl-3-[2-(methylsulphanyl)ethyl]-8-oxo-6,9-bis(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]propanoateGenerator
3-Phenyl-2-[({2,5,11,14-tetrahydroxy-7-methyl-3-[2-(methylsulphanyl)ethyl]-8-oxo-6,9-bis(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl}-C-hydroxycarbonimidoyl)amino]propanoic acidGenerator
Chemical FormulaC47H63N7O8S
Average Mass886.1200 Da
Monoisotopic Mass885.44588 Da
IUPAC Name(2R)-2-({[(3S,6S,9R,12R,15S)-7-methyl-3-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-phenylpropanoic acid
Traditional Name(2R)-2-({[(3S,6S,9R,12R,15S)-12-isopropyl-7-methyl-3-[2-(methylsulfanyl)ethyl]-2,5,8,11,14-pentaoxo-6,9-bis(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-phenylpropanoic acid
CAS Registry NumberNot Available
SMILES
CSCCC1NC(=O)C(CCC2=CC=CC=C2)N(C)C(=O)C(CCC2=CC=CC=C2)NC(=O)C(NC(=O)C(CCCCNC1=O)NC(=O)NC(CC1=CC=CC=C1)C(O)=O)C(C)C
InChI Identifier
InChI=1S/C47H63N7O8S/c1-31(2)40-44(58)50-37(25-23-32-16-8-5-9-17-32)45(59)54(3)39(26-24-33-18-10-6-11-19-33)43(57)49-36(27-29-63-4)41(55)48-28-15-14-22-35(42(56)53-40)51-47(62)52-38(46(60)61)30-34-20-12-7-13-21-34/h5-13,16-21,31,35-40H,14-15,22-30H2,1-4H3,(H,48,55)(H,49,57)(H,50,58)(H,53,56)(H,60,61)(H2,51,52,62)
InChI KeyVACYSUXYVYRUHZ-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
Nodularia spumigenaNPAtlas
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
logP3.19ALOGPS
logP4.56ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)3.82ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area215.14 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity241.43 m³·mol⁻¹ChemAxon
Polarizability97.31 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA027460  
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 Compound146683776  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References