Np mrd loader

Showing NP-Card for Anabaenopeptin 864 (NP0014327)

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Record Information
Version2.0
Created at2021-01-05 23:31:40 UTC
Updated at2021-07-15 17:17:00 UTC
NP-MRD IDNP0014327
Secondary Accession NumbersNone
Natural Product Identification
Common NameAnabaenopeptin 864
Provided ByNPAtlasNPAtlas Logo
Description Anabaenopeptin 864 is found in Unknown sp. Based on a literature review very few articles have been published on Anabaenopeptin 864.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0014327 (Anabaenopeptin 864)


  Mrv1652307042107013D          

127129  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0014327 (Anabaenopeptin 864)

     RDKit          3D

127129  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0014327 (Anabaenopeptin 864)


  Mrv1652307042107013D          

127129  0  0  0  0            999 V2000
    0.3470   -5.2218   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128   -4.2200   -1.2065 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8149   -3.3079   -0.1239 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3471   -4.0230    1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221   -2.2061    0.2326 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4502   -1.4138    1.2871 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483   -0.9235    1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -1.1759    2.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608   -0.1448    0.4431 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5343    0.6546    1.1915 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    0.3918    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6500    1.3632    0.1554 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.0208    0.6513   -2.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -0.6811   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836   -0.1737   -1.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359   -2.0931   -0.4821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8298   -2.8722   -0.5527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5875   -4.2850   -0.1431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8714   -5.0705   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3005   -5.7559   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4895   -6.4601   -1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2745   -6.4980   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8147   -5.7979    1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7571   -2.3416    0.6806 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4365   -2.7782    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1763   -3.8020    1.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993   -5.8562   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2549   -5.9675   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350   -4.8248   -1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025   -3.6603   -2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151   -2.7269   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6571   -1.6483   -0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778   -1.1825    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031   -0.8587   -0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    1.3910    1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5274    1.8974    2.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8057    1.5077    2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    2.4799    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9623    0.8889   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3565    0.0599   -0.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7119    1.6917    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    2.7991   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4180    1.5294   -1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8126    1.5434   -3.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4402    1.2436   -2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7143   -0.5622   -2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0130   -0.9049   -2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0240   -1.9081    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174    1.3229   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    0.2163   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    2.8677    0.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2892    1.6717    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    0.9356    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088    1.7142   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0014327

> <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(C([H])([H])[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])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)N([H])[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])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H65N9O9/c1-5-28(2)37-42(59)52(3)34(23-22-29-16-8-6-9-17-29)41(58)53(4)35(27-36(46)54)40(57)48-33(26-30-18-10-7-11-19-30)38(55)47-25-15-13-20-31(39(56)51-37)49-44(62)50-32(43(60)61)21-12-14-24-45/h6-11,16-19,28,31-35,37H,5,12-15,20-27,45H2,1-4H3,(H2,46,54)(H,47,55)(H,48,57)(H,51,56)(H,60,61)(H2,49,50,62)/t28-,31+,32+,33-,34-,35-,37-/m0/s1

> <INCHI_KEY>
HQAMTRISFFPBIM-UHFFFAOYSA-N

> <FORMULA>
C44H65N9O9

> <MOLECULAR_WEIGHT>
864.058

> <EXACT_MASS>
863.490524709

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
94.06408754012617

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-6-amino-2-({[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2S)-butan-2-yl]-6-(carbamoylmethyl)-7,10-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)hexanoic acid

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-1.3657544079562318

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.03480185800926

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5915003638375884

> <JCHEM_PKA_STRONGEST_BASIC>
10.1990175028106

> <JCHEM_POLAR_SURFACE_AREA>
275.46

> <JCHEM_REFRACTIVITY>
229.79369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-6-amino-2-({[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2S)-butan-2-yl]-6-(carbamoylmethyl)-7,10-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0014327 (Anabaenopeptin 864)

     RDKit          3D

127129  0  0  0  0  0  0  0  0999 V2000
    0.3470   -5.2218   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128   -4.2200   -1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149   -3.3079   -0.1239 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3471   -4.0230    1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221   -2.2061    0.2326 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4502   -1.4138    1.2871 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7483   -0.9235    1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -1.1759    2.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608   -0.1448    0.4431 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5343    0.6546    1.1915 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    0.3918    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2775   -0.5150    0.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8708    1.1447    1.7030 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    0.8623    1.5000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6500    1.3632    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0900    1.1376   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3597    1.7231   -1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5124    1.0665   -2.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7694   -0.3593   -2.6865 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6121   -0.5396    1.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939   -1.3402    2.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8929   -1.0778    1.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050    0.7826   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601    1.8616    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913    1.8678    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0014327 (Anabaenopeptin 864)

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       0.347  -5.222  -0.919  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.413  -4.220  -1.206  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.815  -3.308  -0.124  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.347  -4.023   1.097  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.822  -2.206   0.233  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.450  -1.414   1.287  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.748  -0.924   1.389  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.381  -1.176   2.498  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.561  -0.145   0.443  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.534   0.655   1.192  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.909   0.392   0.983  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.277  -0.515   0.156  0.00  0.00           O+0
HETATM   13  N   UNK     0       6.871   1.145   1.703  0.00  0.00           N+0
HETATM   14  C   UNK     0       8.278   0.862   1.500  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.650   1.363   0.155  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.090   1.138  -0.172  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.360   1.723  -1.563  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.512   1.067  -2.617  0.00  0.00           C+0
HETATM   19  N   UNK     0       9.769  -0.359  -2.687  0.00  0.00           N+0
HETATM   20  C   UNK     0       8.612  -0.540   1.767  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.694  -1.340   2.134  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.893  -1.078   1.649  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.805   0.783  -0.453  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.160   1.862   0.408  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.691   1.868   0.058  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.083   3.029   0.579  0.00  0.00           C+0
HETATM   27  N   UNK     0      -1.265   2.518   1.244  0.00  0.00           N+0
HETATM   28  C   UNK     0      -2.420   3.314   1.327  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.981   3.382   2.479  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.065   4.078   0.248  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.729   5.329   0.832  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.374   6.116  -0.220  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.686   5.965  -0.585  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.307   6.704  -1.579  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.586   7.646  -2.249  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.257   7.840  -1.921  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.666   7.093  -0.930  0.00  0.00           C+0
HETATM   38  N   UNK     0      -3.908   3.350  -0.647  0.00  0.00           N+0
HETATM   39  C   UNK     0      -4.803   2.318  -0.549  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.040   2.634  -0.806  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.654   0.861  -0.201  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.553   0.621   1.244  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.798   1.169   1.878  0.00  0.00           C+0
HETATM   44  N   UNK     0      -6.881   0.395   2.332  0.00  0.00           N+0
HETATM   45  O   UNK     0      -5.863   2.416   2.006  0.00  0.00           O+0
HETATM   46  N   UNK     0      -3.730   0.204  -1.088  0.00  0.00           N+0
HETATM   47  C   UNK     0      -4.021   0.651  -2.492  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.670  -0.681  -0.905  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.484  -0.174  -1.168  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.536  -2.093  -0.482  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.830  -2.872  -0.553  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.587  -4.285  -0.143  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.871  -5.071  -0.165  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.301  -5.756  -1.280  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.489  -6.460  -1.231  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.274  -6.498  -0.079  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.815  -5.798   1.024  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.624  -5.094   0.973  0.00  0.00           C+0
HETATM   59  N   UNK     0      -1.757  -2.342   0.681  0.00  0.00           N+0
HETATM   60  C   UNK     0      -2.458  -2.120   1.974  0.00  0.00           C+0
HETATM   61  C   UNK     0      -0.437  -2.778   0.834  0.00  0.00           C+0
HETATM   62  O   UNK     0      -0.176  -3.802   1.580  0.00  0.00           O+0
HETATM   63  H   UNK     0       0.499  -5.856  -0.046  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.656  -4.750  -0.903  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.255  -5.968  -1.781  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.335  -4.825  -1.479  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.202  -3.660  -2.150  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.715  -2.727  -0.514  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.452  -4.144   1.075  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.927  -5.043   1.125  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.085  -3.542   2.046  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.657  -1.648  -0.681  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.778  -1.183   2.100  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.103  -0.859  -0.223  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.256   1.391   1.857  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.527   1.897   2.371  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.806   1.508   2.285  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.483   2.480   0.170  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.962   0.889  -0.584  0.00  0.00           H+0
HETATM   80  H   UNK     0      10.357   0.060  -0.262  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.712   1.692   0.543  0.00  0.00           H+0
HETATM   82  H   UNK     0      10.109   2.799  -1.542  0.00  0.00           H+0
HETATM   83  H   UNK     0      11.418   1.529  -1.799  0.00  0.00           H+0
HETATM   84  H   UNK     0       9.813   1.543  -3.587  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.440   1.244  -2.520  0.00  0.00           H+0
HETATM   86  H   UNK     0      10.714  -0.562  -2.247  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.013  -0.905  -2.216  0.00  0.00           H+0
HETATM   88  H   UNK     0      10.024  -1.908   1.058  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.517   1.323  -1.135  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.058   0.216  -1.004  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.574   2.868   0.198  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.289   1.672   1.496  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.268   0.936   0.534  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.609   1.714  -1.028  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.549   3.598   1.295  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.364   3.717  -0.243  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.229   1.538   1.663  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.189   4.562  -0.299  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.947   5.866   1.374  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.507   4.948   1.524  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.276   5.243  -0.077  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.357   6.559  -1.848  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.009   8.254  -3.034  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.651   8.593  -2.443  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.615   7.230  -0.654  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.802   3.756  -1.664  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.654   0.361  -0.479  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.729  -0.492   1.384  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.640   0.825   1.767  0.00  0.00           H+0
HETATM  110  H   UNK     0      -6.739  -0.299   3.081  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.819   0.520   1.918  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.449   1.665  -2.505  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.714  -0.095  -2.960  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.139   0.683  -3.121  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.953  -2.584  -1.344  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.568  -2.402   0.109  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.161  -2.817  -1.615  0.00  0.00           H+0
HETATM  118  H   UNK     0      -2.976  -4.746  -0.987  0.00  0.00           H+0
HETATM  119  H   UNK     0      -3.017  -4.396   0.764  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.684  -5.718  -2.163  0.00  0.00           H+0
HETATM  121  H   UNK     0      -6.840  -7.007  -2.103  0.00  0.00           H+0
HETATM  122  H   UNK     0      -8.207  -7.056  -0.054  0.00  0.00           H+0
HETATM  123  H   UNK     0      -7.428  -5.826   1.928  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.300  -4.559   1.859  0.00  0.00           H+0
HETATM  125  H   UNK     0      -2.323  -1.087   2.316  0.00  0.00           H+0
HETATM  126  H   UNK     0      -3.519  -2.400   1.838  0.00  0.00           H+0
HETATM  127  H   UNK     0      -2.054  -2.809   2.749  0.00  0.00           H+0
CONECT    1    2   63   64   65                                             
CONECT    2    1    3   66   67                                             
CONECT    3    2    4    5   68                                             
CONECT    4    3   69   70   71                                             
CONECT    5    3    6   61   72                                             
CONECT    6    5    7   73                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   23   74                                             
CONECT   10    9   11   75                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   76                                                  
CONECT   14   13   15   20   77                                             
CONECT   15   14   16   78   79                                             
CONECT   16   15   17   80   81                                             
CONECT   17   16   18   82   83                                             
CONECT   18   17   19   84   85                                             
CONECT   19   18   86   87                                                  
CONECT   20   14   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   88                                                       
CONECT   23    9   24   89   90                                             
CONECT   24   23   25   91   92                                             
CONECT   25   24   26   93   94                                             
CONECT   26   25   27   95   96                                             
CONECT   27   26   28   97                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   38   98                                             
CONECT   31   30   32   99  100                                             
CONECT   32   31   33   37                                                  
CONECT   33   32   34  101                                                  
CONECT   34   33   35  102                                                  
CONECT   35   34   36  103                                                  
CONECT   36   35   37  104                                                  
CONECT   37   36   32  105                                                  
CONECT   38   30   39  106                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46  107                                             
CONECT   42   41   43  108  109                                             
CONECT   43   42   44   45                                                  
CONECT   44   43  110  111                                                  
CONECT   45   43                                                            
CONECT   46   41   47   48                                                  
CONECT   47   46  112  113  114                                             
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   59  115                                             
CONECT   51   50   52  116  117                                             
CONECT   52   51   53  118  119                                             
CONECT   53   52   54   58                                                  
CONECT   54   53   55  120                                                  
CONECT   55   54   56  121                                                  
CONECT   56   55   57  122                                                  
CONECT   57   56   58  123                                                  
CONECT   58   57   53  124                                                  
CONECT   59   50   60   61                                                  
CONECT   60   59  125  126  127                                             
CONECT   61   59   62    5                                                  
CONECT   62   61                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    2                                                            
CONECT   67    2                                                            
CONECT   68    3                                                            
CONECT   69    4                                                            
CONECT   70    4                                                            
CONECT   71    4                                                            
CONECT   72    5                                                            
CONECT   73    6                                                            
CONECT   74    9                                                            
CONECT   75   10                                                            
CONECT   76   13                                                            
CONECT   77   14                                                            
CONECT   78   15                                                            
CONECT   79   15                                                            
CONECT   80   16                                                            
CONECT   81   16                                                            
CONECT   82   17                                                            
CONECT   83   17                                                            
CONECT   84   18                                                            
CONECT   85   18                                                            
CONECT   86   19                                                            
CONECT   87   19                                                            
CONECT   88   22                                                            
CONECT   89   23                                                            
CONECT   90   23                                                            
CONECT   91   24                                                            
CONECT   92   24                                                            
CONECT   93   25                                                            
CONECT   94   25                                                            
CONECT   95   26                                                            
CONECT   96   26                                                            
CONECT   97   27                                                            
CONECT   98   30                                                            
CONECT   99   31                                                            
CONECT  100   31                                                            
CONECT  101   33                                                            
CONECT  102   34                                                            
CONECT  103   35                                                            
CONECT  104   36                                                            
CONECT  105   37                                                            
CONECT  106   38                                                            
CONECT  107   41                                                            
CONECT  108   42                                                            
CONECT  109   42                                                            
CONECT  110   44                                                            
CONECT  111   44                                                            
CONECT  112   47                                                            
CONECT  113   47                                                            
CONECT  114   47                                                            
CONECT  115   50                                                            
CONECT  116   51                                                            
CONECT  117   51                                                            
CONECT  118   52                                                            
CONECT  119   52                                                            
CONECT  120   54                                                            
CONECT  121   55                                                            
CONECT  122   56                                                            
CONECT  123   57                                                            
CONECT  124   58                                                            
CONECT  125   60                                                            
CONECT  126   60                                                            
CONECT  127   60                                                            
MASTER        0    0    0    0    0    0    0    0  127    0  258    0
END
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3D PDB for NP0014327 (Anabaenopeptin 864)

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SMILES for NP0014327 (Anabaenopeptin 864)
[H]OC(=O)[C@]([H])(N([H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[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])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C(=O)N([H])[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])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]
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INCHI for NP0014327 (Anabaenopeptin 864)
InChI=1S/C44H65N9O9/c1-5-28(2)37-42(59)52(3)34(23-22-29-16-8-6-9-17-29)41(58)53(4)35(27-36(46)54)40(57)48-33(26-30-18-10-7-11-19-30)38(55)47-25-15-13-20-31(39(56)51-37)49-44(62)50-32(43(60)61)21-12-14-24-45/h6-11,16-19,28,31-35,37H,5,12-15,20-27,45H2,1-4H3,(H2,46,54)(H,47,55)(H,48,57)(H,51,56)(H,60,61)(H2,49,50,62)/t28-,31+,32+,33-,34-,35-,37-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
6-Amino-2-({[3-benzyl-12-(butan-2-yl)-2,5,14-trihydroxy-6-[(C-hydroxycarbonimidoyl)methyl]-7,10-dimethyl-8,11-dioxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadeca-1,4,13-trien-15-yl]-C-hydroxycarbonimidoyl}amino)hexanoateGenerator
Chemical FormulaC44H65N9O9
Average Mass864.0580 Da
Monoisotopic Mass863.49052 Da
IUPAC Name(2R)-6-amino-2-({[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2S)-butan-2-yl]-6-(carbamoylmethyl)-7,10-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)hexanoic acid
Traditional Name(2R)-6-amino-2-({[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2S)-butan-2-yl]-6-(carbamoylmethyl)-7,10-dimethyl-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)hexanoic acid
CAS Registry NumberNot Available
SMILES
CCC(C)C1NC(=O)C(CCCCNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(N)=O)N(C)C(=O)C(CCC2=CC=CC=C2)N(C)C1=O)NC(=O)NC(CCCCN)C(O)=O
InChI Identifier
InChI=1S/C44H65N9O9/c1-5-28(2)37-42(59)52(3)34(23-22-29-16-8-6-9-17-29)41(58)53(4)35(27-36(46)54)40(57)48-33(26-30-18-10-7-11-19-30)38(55)47-25-15-13-20-31(39(56)51-37)49-44(62)50-32(43(60)61)21-12-14-24-45/h6-11,16-19,28,31-35,37H,5,12-15,20-27,45H2,1-4H3,(H2,46,54)(H,47,55)(H,48,57)(H,51,56)(H,60,61)(H2,49,50,62)
InChI KeyHQAMTRISFFPBIM-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
Unknown sp.NPAtlas
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
logP-0.92ALOGPS
logP-1.4ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)3.59ChemAxon
pKa (Strongest Basic)10.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area275.46 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity229.79 m³·mol⁻¹ChemAxon
Polarizability94.06 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA028781  
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 Compound146684807  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References