NP-MRD: Showing NP-Card for (2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid (NP0197781)

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Record Information

Version

2.0

Created at

2022-09-04 16:06:23 UTC

Updated at

2022-09-04 16:06:23 UTC

NP-MRD ID

NP0197781

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid

Description

Anabaenopeptin D belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review very few articles have been published on Anabaenopeptin D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042218062D          

 60 63  0  0  1  0            999 V2000
    0.6115   12.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   11.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884   12.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691   11.0664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7918   11.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   10.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054   10.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744    9.8309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1889    9.4184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    8.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744    8.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033    8.1809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033    7.3559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6178    6.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178    6.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    5.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    4.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178    4.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033    4.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9033    5.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    6.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    6.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744    7.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3138    8.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502    8.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389    7.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    7.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    6.6829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1996    6.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    5.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519    6.8758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6155    6.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268    5.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746    5.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495    4.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018    4.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4904    5.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7406    7.6932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928    8.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564    7.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815    9.0158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9338    9.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    9.3281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656    8.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066   10.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   10.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   10.4579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2952   10.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839   11.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362   12.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   11.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2521   12.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407   13.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930   13.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771   13.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   13.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316   11.2754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320   11.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255   12.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  4  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
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 51 52  2  0  0  0  0
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 53 54  2  0  0  0  0
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 51 57  1  0  0  0  0
 48 58  1  0  0  0  0
 58 59  2  0  0  0  0
  4 59  1  0  0  0  0
 59 60  1  4  0  0  0
M  END

     RDKit          3D

117120  0  0  0  0  0  0  0  0999 V2000
    2.6457   -3.8031    1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -2.7698    2.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171   -1.6249    3.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932   -2.4366    1.3227 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9066   -1.9356    0.1117 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -1.4764   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   -2.1685   -2.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010   -0.1502   -1.2048 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1560   -0.2414   -1.7045 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241   -0.5682   -0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8531   -0.6613    0.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3806    0.6153    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2123    0.3428   -1.5993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3343    1.2091   -2.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042218062D          

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  6  8  1  0  0  0  0
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 24 25  1  0  0  0  0
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 35 36  2  0  0  0  0
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 58 59  2  0  0  0  0
  4 59  1  0  0  0  0
 59 60  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0197781

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1N=C(O)[C@@H](CCCCN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](C)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)N=C1O)N=C(O)N[C@@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H57N7O9/c1-27(2)37-41(56)46-34(23-20-29-18-21-32(52)22-19-29)42(57)51(4)28(3)38(53)47-35(25-30-13-7-5-8-14-30)39(54)45-24-12-11-17-33(40(55)50-37)48-44(60)49-36(43(58)59)26-31-15-9-6-10-16-31/h5-10,13-16,18-19,21-22,27-28,33-37,52H,11-12,17,20,23-26H2,1-4H3,(H,45,54)(H,46,56)(H,47,53)(H,50,55)(H,58,59)(H2,48,49,60)/t28-,33+,34-,35-,36-,37-/m0/s1

> <INCHI_KEY>
ROZAAMMJQDDESR-DGILKIICSA-N

> <FORMULA>
C44H57N7O9

> <MOLECULAR_WEIGHT>
827.98

> <EXACT_MASS>
827.421776443

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
87.47326687145866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(3S,6S,9S,12S,15R)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-8-oxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid

> <JCHEM_LOGP>
4.726334811775017

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.292598744041805

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.20992617999162

> <JCHEM_PKA_STRONGEST_BASIC>
11.939376323066414

> <JCHEM_POLAR_SURFACE_AREA>
252.81999999999996

> <JCHEM_REFRACTIVITY>
224.33459999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(3S,6S,9S,12S,15R)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       1.142  23.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.221  22.141   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.712  22.526   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.809  20.657   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.345  20.771   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.928  19.346   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.424  18.980   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.752  18.351   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.086  17.581   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.086  16.041   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.752  15.271   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       5.420  15.271   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       5.420  13.731   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.753  12.961   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.753  11.421   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.087  10.651   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.087   9.111   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.753   8.341   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.420   9.111   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.420  10.651   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.086  12.961   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.086  11.421   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.752  13.731   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.452  16.693   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.027  16.110   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.819  14.584   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.606  14.001   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -0.814  12.475   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -2.239  11.892   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.447  10.366   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.457  12.835   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.882  12.252   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.090  10.726   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.872   9.783   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.080   8.257   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.506   7.674   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.723   8.617   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.515  10.143   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      -3.249  14.361   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      -4.467  15.304   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.892  14.721   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.259  16.830   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.476  17.772   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      -2.833  17.413   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      -1.616  16.470   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.626  18.938   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.843  19.881   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.200  19.521   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.418  20.464   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.210  21.990   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.428  22.933   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.853  22.350   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.071  23.293   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.863  24.819   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -7.080  25.762   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.437  25.402   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.220  24.459   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0      -0.992  21.047   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0       0.433  21.630   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       0.608  23.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   59                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   13   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    8   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   31   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   58                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   57                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   51                                                       
CONECT   58   48   59                                                       
CONECT   59   58    4   60                                                  
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₅₇N₇O₉

Average Mass

827.9800 Da

Monoisotopic Mass

827.42178 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1N=C(O)[C@@H](CCCCN=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@H](C)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)N=C1O)N=C(O)N[C@@H](CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C44H57N7O9/c1-27(2)37-41(56)46-34(23-20-29-18-21-32(52)22-19-29)42(57)51(4)28(3)38(53)47-35(25-30-13-7-5-8-14-30)39(54)45-24-12-11-17-33(40(55)50-37)48-44(60)49-36(43(58)59)26-31-15-9-6-10-16-31/h5-10,13-16,18-19,21-22,27-28,33-37,52H,11-12,17,20,23-26H2,1-4H3,(H,45,54)(H,46,56)(H,47,53)(H,50,55)(H,58,59)(H2,48,49,60)/t28-,33+,34-,35-,36-,37-/m0/s1

InChI Key

ROZAAMMJQDDESR-DGILKIICSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Phenylalanine or derivatives
Macrolactam
3-phenylpropanoic-acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Carboxamide group
Isourea
Lactam
Carboximidic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12110711

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid (NP0197781)

MOL for NP0197781 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid)

3D MOL for NP0197781 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid)

3D SDF for NP0197781 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid)

3D-SDF for NP0197781 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid)

PDB for NP0197781 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid)

3D PDB for NP0197781 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid)

SMILES for NP0197781 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid)

INCHI for NP0197781 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid)

Structure for NP0197781 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid)

3D Structure for NP0197781 ((2s)-2-({[(3s,6s,9s,12s,15r)-3-benzyl-2,5,11,14-tetrahydroxy-9-[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-6,7-dimethyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-c-hydroxycarbonimidoyl}amino)-3-phenylpropanoic acid)