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Showing NP-Card for Cyanopeptolin CP985 (NP0018328)

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Record Information
Version2.0
Created at2021-01-06 02:58:59 UTC
Updated at2021-07-15 17:27:55 UTC
NP-MRD IDNP0018328
Secondary Accession NumbersNone
Natural Product Identification
Common NameCyanopeptolin CP985
Provided ByNPAtlasNPAtlas Logo
Description Cyanopeptolin CP985 is found in Nostoc edaphicum and Nostoc edaphicum CCNP1411. Based on a literature review very few articles have been published on Cyanopeptolin CP985.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0018328 (Cyanopeptolin CP985)


  Mrv1652307042107403D          

134138  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0018328 (Cyanopeptolin CP985)

     RDKit          3D

134138  0  0  0  0  0  0  0  0999 V2000
    8.9434   -2.7401    4.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0018328 (Cyanopeptolin CP985)


  Mrv1652307042107403D          

134138  0  0  0  0            999 V2000
    8.9434   -2.7401    4.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -2.9711    3.1940 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9267   -1.6242    2.5530 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1906   -1.7923    1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9021   -2.9392    0.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8284   -0.6278    0.5218 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0990   -0.7056   -0.7308 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9474   -0.2083   -1.8497 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3861    1.2004   -1.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0164    1.9137   -0.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154    1.7483   -2.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853   -0.0270   -0.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352    0.5027    0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9256    0.0252   -1.7230 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    0.6708   -1.6881 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5671    1.8619   -2.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    1.7779   -3.7833 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4018    3.3707   -0.9150 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.0539    7.4915    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    7.5172   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0018328

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H63N7O14/c1-6-10-39(60)51-36(26-41(62)63)45(65)55-43-28(4)71-50(70)42(27(2)3)54-46(66)37(24-31-15-19-33(59)20-16-31)56(5)49(69)38(25-29-11-8-7-9-12-29)57-40(61)22-21-34(48(57)68)52-44(64)35(53-47(43)67)23-30-13-17-32(58)18-14-30/h7-9,11-20,27-28,34-38,40,42-43,58-59,61H,6,10,21-26H2,1-5H3,(H,51,60)(H,52,64)(H,53,67)(H,54,66)(H,55,65)(H,62,63)/t28-,34+,35+,36-,37+,38-,40+,42-,43-/m1/s1

> <INCHI_KEY>
DYRQEOZVTZDRBA-UHFFFAOYSA-N

> <FORMULA>
C50H63N7O14

> <MOLECULAR_WEIGHT>
986.089

> <EXACT_MASS>
985.443299737

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
102.43724137090976

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.711210005666663

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.199781700575286

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.974135123674581

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586759713

> <JCHEM_POLAR_SURFACE_AREA>
310.40999999999997

> <JCHEM_REFRACTIVITY>
251.9996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0018328 (Cyanopeptolin CP985)

     RDKit          3D

134138  0  0  0  0  0  0  0  0999 V2000
    8.9434   -2.7401    4.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0018328 (Cyanopeptolin CP985)

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       8.943  -2.740   4.501  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.196  -2.971   3.194  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.927  -1.624   2.553  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.191  -1.792   1.273  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.902  -2.939   0.881  0.00  0.00           O+0
HETATM    6  N   UNK     0       6.828  -0.628   0.522  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.099  -0.706  -0.731  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.947  -0.208  -1.850  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.386   1.200  -1.724  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.016   1.914  -0.737  0.00  0.00           O+0
HETATM   11  O   UNK     0       8.215   1.748  -2.697  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.785  -0.027  -0.623  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.435   0.503   0.450  0.00  0.00           O+0
HETATM   14  N   UNK     0       3.926   0.025  -1.723  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.619   0.671  -1.688  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.567   1.862  -2.553  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.899   1.778  -3.783  0.00  0.00           O+0
HETATM   18  N   UNK     0       2.167   3.160  -2.133  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.402   3.371  -0.915  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.270   3.831   0.207  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.981   5.086   0.010  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.412   6.278   0.389  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.054   7.492   0.225  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.297   7.517  -0.331  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.940   8.760  -0.493  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.887   6.342  -0.717  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.236   5.131  -0.550  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.264   4.307  -1.167  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.546   5.405  -1.696  0.00  0.00           O+0
HETATM   30  N   UNK     0      -1.072   4.010  -0.841  0.00  0.00           N+0
HETATM   31  C   UNK     0      -1.498   2.805  -0.188  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.031   2.799   1.276  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.137   2.250   2.169  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.607   0.972   1.508  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.483   0.334   1.029  0.00  0.00           O+0
HETATM   36  N   UNK     0      -3.420   1.474   0.325  0.00  0.00           N+0
HETATM   37  C   UNK     0      -3.029   2.750  -0.037  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.535   3.859  -0.271  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.340   0.473  -0.113  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.387   0.108   0.892  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.261   1.278   1.279  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.424   1.571   0.604  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.260   2.616   0.925  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.906   3.415   1.987  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.739   3.154   2.696  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.923   2.099   2.349  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.687  -0.656  -0.805  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.842  -0.225  -1.694  0.00  0.00           O+0
HETATM   49  N   UNK     0      -3.753  -2.045  -0.739  0.00  0.00           N+0
HETATM   50  C   UNK     0      -3.974  -2.842  -1.974  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.591  -2.868   0.426  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.276  -4.204   0.482  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.712  -4.239   0.438  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.446  -4.493  -0.677  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.839  -4.497  -0.664  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.530  -4.239   0.499  0.00  0.00           C+0
HETATM   57  O   UNK     0      -9.903  -4.237   0.543  0.00  0.00           O+0
HETATM   58  C   UNK     0      -7.795  -3.977   1.655  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.420  -3.978   1.614  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.217  -2.917   0.989  0.00  0.00           C+0
HETATM   61  O   UNK     0      -2.134  -2.457   2.190  0.00  0.00           O+0
HETATM   62  N   UNK     0      -1.026  -3.375   0.438  0.00  0.00           N+0
HETATM   63  C   UNK     0      -0.231  -2.911  -0.670  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.361  -4.040  -1.483  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.256  -4.958  -0.717  0.00  0.00           C+0
HETATM   66  C   UNK     0      -0.647  -4.738  -2.363  0.00  0.00           C+0
HETATM   67  C   UNK     0       0.922  -2.081  -0.212  0.00  0.00           C+0
HETATM   68  O   UNK     0       1.116  -2.047   1.031  0.00  0.00           O+0
HETATM   69  O   UNK     0       1.733  -1.392  -1.050  0.00  0.00           O+0
HETATM   70  C   UNK     0       1.500  -0.322  -1.903  0.00  0.00           C+0
HETATM   71  C   UNK     0       1.451  -0.874  -3.309  0.00  0.00           C+0
HETATM   72  H   UNK     0       8.625  -3.450   5.278  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.053  -2.813   4.353  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.750  -1.716   4.909  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.252  -3.507   3.396  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.840  -3.592   2.535  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.407  -0.938   3.230  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.924  -1.153   2.354  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.102   0.298   0.897  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.915  -1.801  -0.936  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.878  -0.835  -1.988  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.398  -0.343  -2.813  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.814   1.131  -3.238  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.181  -0.402  -2.634  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.498   1.011  -0.638  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.417   4.024  -2.705  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.990   2.376  -0.657  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.022   3.029   0.423  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.650   3.858   1.156  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.416   6.317   0.844  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.609   8.449   0.525  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.872   8.775  -0.907  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.883   6.377  -1.159  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.767   4.253  -0.880  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.850   4.704  -1.081  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.131   1.933  -0.739  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.895   3.860   1.556  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.145   2.184   1.389  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.698   2.080   3.173  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.986   2.978   2.225  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.216   0.439   2.209  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.840   0.258   1.768  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.992   0.927  -0.940  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.040  -0.285   1.850  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.056  -0.629   0.439  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.687   0.924  -0.234  0.00  0.00           H+0
HETATM  107  H   UNK     0      -9.181   2.819   0.360  0.00  0.00           H+0
HETATM  108  H   UNK     0      -8.535   4.253   2.282  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.466   3.795   3.541  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.003   1.881   2.902  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.724  -3.886  -1.866  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.026  -2.648  -2.273  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.370  -2.438  -2.815  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.271  -2.311   1.201  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.984  -4.601   1.517  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.775  -4.962  -0.174  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.014  -4.723  -1.642  0.00  0.00           H+0
HETATM  118  H   UNK     0      -8.388  -4.704  -1.582  0.00  0.00           H+0
HETATM  119  H   UNK     0     -10.468  -4.418  -0.253  0.00  0.00           H+0
HETATM  120  H   UNK     0      -8.362  -3.779   2.552  0.00  0.00           H+0
HETATM  121  H   UNK     0      -5.905  -3.764   2.551  0.00  0.00           H+0
HETATM  122  H   UNK     0      -0.573  -4.240   0.909  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.787  -2.280  -1.387  0.00  0.00           H+0
HETATM  124  H   UNK     0       1.046  -3.523  -2.226  0.00  0.00           H+0
HETATM  125  H   UNK     0       1.760  -5.641  -1.430  0.00  0.00           H+0
HETATM  126  H   UNK     0       1.946  -4.375  -0.109  0.00  0.00           H+0
HETATM  127  H   UNK     0       0.585  -5.595  -0.072  0.00  0.00           H+0
HETATM  128  H   UNK     0      -0.189  -5.057  -3.330  0.00  0.00           H+0
HETATM  129  H   UNK     0      -1.421  -3.993  -2.638  0.00  0.00           H+0
HETATM  130  H   UNK     0      -1.079  -5.640  -1.879  0.00  0.00           H+0
HETATM  131  H   UNK     0       0.557   0.221  -1.750  0.00  0.00           H+0
HETATM  132  H   UNK     0       1.724  -0.181  -4.097  0.00  0.00           H+0
HETATM  133  H   UNK     0       0.432  -1.267  -3.556  0.00  0.00           H+0
HETATM  134  H   UNK     0       2.140  -1.762  -3.417  0.00  0.00           H+0
CONECT    1    2   72   73   74                                             
CONECT    2    1    3   75   76                                             
CONECT    3    2    4   77   78                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   79                                                  
CONECT    7    6    8   12   80                                             
CONECT    8    7    9   81   82                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   83                                                       
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   84                                                  
CONECT   15   14   16   70   85                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   86                                                  
CONECT   19   18   20   28   87                                             
CONECT   20   19   21   88   89                                             
CONECT   21   20   22   27                                                  
CONECT   22   21   23   90                                                  
CONECT   23   22   24   91                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   92                                                       
CONECT   26   24   27   93                                                  
CONECT   27   26   21   94                                                  
CONECT   28   19   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   95                                                  
CONECT   31   30   32   37   96                                             
CONECT   32   31   33   97   98                                             
CONECT   33   32   34   99  100                                             
CONECT   34   33   35   36  101                                             
CONECT   35   34  102                                                       
CONECT   36   34   37   39                                                  
CONECT   37   36   38   31                                                  
CONECT   38   37                                                            
CONECT   39   36   40   47  103                                             
CONECT   40   39   41  104  105                                             
CONECT   41   40   42   46                                                  
CONECT   42   41   43  106                                                  
CONECT   43   42   44  107                                                  
CONECT   44   43   45  108                                                  
CONECT   45   44   46  109                                                  
CONECT   46   45   41  110                                                  
CONECT   47   39   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49  111  112  113                                             
CONECT   51   49   52   60  114                                             
CONECT   52   51   53  115  116                                             
CONECT   53   52   54   59                                                  
CONECT   54   53   55  117                                                  
CONECT   55   54   56  118                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56  119                                                       
CONECT   58   56   59  120                                                  
CONECT   59   58   53  121                                                  
CONECT   60   51   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63  122                                                  
CONECT   63   62   64   67  123                                             
CONECT   64   63   65   66  124                                             
CONECT   65   64  125  126  127                                             
CONECT   66   64  128  129  130                                             
CONECT   67   63   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69   71   15  131                                             
CONECT   71   70  132  133  134                                             
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    2                                                            
CONECT   76    2                                                            
CONECT   77    3                                                            
CONECT   78    3                                                            
CONECT   79    6                                                            
CONECT   80    7                                                            
CONECT   81    8                                                            
CONECT   82    8                                                            
CONECT   83   11                                                            
CONECT   84   14                                                            
CONECT   85   15                                                            
CONECT   86   18                                                            
CONECT   87   19                                                            
CONECT   88   20                                                            
CONECT   89   20                                                            
CONECT   90   22                                                            
CONECT   91   23                                                            
CONECT   92   25                                                            
CONECT   93   26                                                            
CONECT   94   27                                                            
CONECT   95   30                                                            
CONECT   96   31                                                            
CONECT   97   32                                                            
CONECT   98   32                                                            
CONECT   99   33                                                            
CONECT  100   33                                                            
CONECT  101   34                                                            
CONECT  102   35                                                            
CONECT  103   39                                                            
CONECT  104   40                                                            
CONECT  105   40                                                            
CONECT  106   42                                                            
CONECT  107   43                                                            
CONECT  108   44                                                            
CONECT  109   45                                                            
CONECT  110   46                                                            
CONECT  111   50                                                            
CONECT  112   50                                                            
CONECT  113   50                                                            
CONECT  114   51                                                            
CONECT  115   52                                                            
CONECT  116   52                                                            
CONECT  117   54                                                            
CONECT  118   55                                                            
CONECT  119   57                                                            
CONECT  120   58                                                            
CONECT  121   59                                                            
CONECT  122   62                                                            
CONECT  123   63                                                            
CONECT  124   64                                                            
CONECT  125   65                                                            
CONECT  126   65                                                            
CONECT  127   65                                                            
CONECT  128   66                                                            
CONECT  129   66                                                            
CONECT  130   66                                                            
CONECT  131   70                                                            
CONECT  132   71                                                            
CONECT  133   71                                                            
CONECT  134   71                                                            
MASTER        0    0    0    0    0    0    0    0  134    0  276    0
END
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3D PDB for NP0018328 (Cyanopeptolin CP985)

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SMILES for NP0018328 (Cyanopeptolin CP985)
[H]OC(=O)C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@@]([H])(O[H])C([H])([H])C2([H])[H])[C@@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]
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INCHI for NP0018328 (Cyanopeptolin CP985)
InChI=1S/C50H63N7O14/c1-6-10-39(60)51-36(26-41(62)63)45(65)55-43-28(4)71-50(70)42(27(2)3)54-46(66)37(24-31-15-19-33(59)20-16-31)56(5)49(69)38(25-29-11-8-7-9-12-29)57-40(61)22-21-34(48(57)68)52-44(64)35(53-47(43)67)23-30-13-17-32(58)18-14-30/h7-9,11-20,27-28,34-38,40,42-43,58-59,61H,6,10,21-26H2,1-5H3,(H,51,60)(H,52,64)(H,53,67)(H,54,66)(H,55,65)(H,62,63)/t28-,34+,35+,36-,37+,38-,40+,42-,43-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
3-({2-benzyl-6,13,16,21-tetrahydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl}-C-hydroxycarbonimidoyl)-3-[(1-hydroxybutylidene)amino]propanoateGenerator
Chemical FormulaC50H63N7O14
Average Mass986.0890 Da
Monoisotopic Mass985.44330 Da
IUPAC Name(3R)-3-{[(2R,5S,8R,11R,12R,15S,18S,21S)-2-benzyl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-butanamidopropanoic acid
Traditional Name(3R)-3-{[(2R,5S,8R,11R,12R,15S,18S,21S)-2-benzyl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-butanamidopropanoic acid
CAS Registry NumberNot Available
SMILES
CCCC(=O)NC(CC(O)=O)C(=O)NC1C(C)OC(=O)C(NC(=O)C(CC2=CC=C(O)C=C2)N(C)C(=O)C(CC2=CC=CC=C2)N2C(O)CCC(NC(=O)C(CC3=CC=C(O)C=C3)NC1=O)C2=O)C(C)C
InChI Identifier
InChI=1S/C50H63N7O14/c1-6-10-39(60)51-36(26-41(62)63)45(65)55-43-28(4)71-50(70)42(27(2)3)54-46(66)37(24-31-15-19-33(59)20-16-31)56(5)49(69)38(25-29-11-8-7-9-12-29)57-40(61)22-21-34(48(57)68)52-44(64)35(53-47(43)67)23-30-13-17-32(58)18-14-30/h7-9,11-20,27-28,34-38,40,42-43,58-59,61H,6,10,21-26H2,1-5H3,(H,51,60)(H,52,64)(H,53,67)(H,54,66)(H,55,65)(H,62,63)
InChI KeyDYRQEOZVTZDRBA-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
Nostoc edaphicumLOTUS Database
Nostoc edaphicum CCNP1411NPAtlas
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
logP2.06ALOGPS
logP1.71ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)3.97ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area310.41 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity252 m³·mol⁻¹ChemAxon
Polarizability102.44 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA023392  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78444464  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139590673  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References