Np mrd loader

Showing NP-Card for Acremonpeptide D (NP0020577)

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Record Information
Version2.0
Created at2021-01-06 05:59:00 UTC
Updated at2021-07-15 17:34:02 UTC
NP-MRD IDNP0020577
Secondary Accession NumbersNone
Natural Product Identification
Common NameAcremonpeptide D
Provided ByNPAtlasNPAtlas Logo
Description Acremonpeptide D is found in Acremonium and Acremonium persicinum. Acremonpeptide D was first documented in 2019 (PMID: 31503476). Based on a literature review very few articles have been published on Acremonpeptide D.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0020577 (Acremonpeptide D)


  Mrv1652307042107523D          

135138  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0020577 (Acremonpeptide D)

     RDKit          3D

135138  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0020577 (Acremonpeptide D)


  Mrv1652307042107523D          

135138  0  0  0  0            999 V2000
    1.2672   -3.0062    6.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497   -3.9467    5.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810   -4.5929    5.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433   -4.0918    4.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -4.9878    3.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826   -3.3308    3.9369 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0150   -2.0406    3.2519 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2225   -2.2467    1.9865 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9644   -3.0268    0.9500 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1779   -2.4531    0.4760 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329   -1.1857    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -1.0520    1.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    0.1380    0.4111 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0477    0.8447   -0.5332 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2774    0.0381   -1.7953 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2661    0.8015   -2.6711 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5726    0.1161   -3.8979 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6464   -0.7888   -3.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3411   -0.9986   -2.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908    0.9277    1.6254 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549    1.9937    1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9903    3.2184    1.0892 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5118    5.1935   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    4.0047    1.4884 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0020577

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H66N10O12/c1-28(2)24-39-45(64)53-40(25-32-14-7-6-8-15-32)46(65)51-37(19-12-22-56(68)30(4)59)43(62)49-36(18-11-21-55(67)29(3)58)42(61)50-38(20-13-23-57(69)31(5)60)44(63)54-41(47(66)52-39)26-33-27-48-35-17-10-9-16-34(33)35/h6-10,14-17,27-28,36-41,48,67-69H,11-13,18-26H2,1-5H3,(H,49,62)(H,50,61)(H,51,65)(H,52,66)(H,53,64)(H,54,63)/t36-,37-,38-,39-,40-,41-/m0/s1

> <INCHI_KEY>
KWVCHBVONBHSCM-SKGSPYGFSA-N

> <FORMULA>
C47H66N10O12

> <MOLECULAR_WEIGHT>
963.103

> <EXACT_MASS>
962.486167605

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
100.08518615982157

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[(2S,5S,8S,11S,14S,17S)-17-benzyl-5,8-bis[3-(N-hydroxyacetamido)propyl]-11-[(1H-indol-3-yl)methyl]-14-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]propyl}-N-hydroxyacetamide

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
-0.8360025323333395

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.40913721922135

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.933289503018544

> <JCHEM_PKA_STRONGEST_BASIC>
-5.680421709258838

> <JCHEM_POLAR_SURFACE_AREA>
312.00999999999993

> <JCHEM_REFRACTIVITY>
249.5413000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[(2S,5S,8S,11S,14S,17S)-17-benzyl-5,8-bis[3-(N-hydroxyacetamido)propyl]-11-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]propyl}-N-hydroxyacetamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0020577 (Acremonpeptide D)

     RDKit          3D

135138  0  0  0  0  0  0  0  0999 V2000
    1.2672   -3.0062    6.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497   -3.9467    5.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810   -4.5929    5.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433   -4.0918    4.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6601   -4.9878    3.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826   -3.3308    3.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150   -2.0406    3.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225   -2.2467    1.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644   -3.0268    0.9500 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1779   -2.4531    0.4760 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329   -1.1857    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -1.0520    1.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    0.1380    0.4111 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0477    0.8447   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774    0.0381   -1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661    0.8015   -2.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5726    0.1161   -3.8979 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241    0.3458   -4.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6464   -0.7888   -3.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9580   -1.4910   -5.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411   -0.9986   -2.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908    0.9277    1.6254 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549    1.9937    1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416    1.9606    2.9814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    3.2184    1.0892 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2822    4.0159    1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2342    5.2669    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151    6.4873    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737    7.5992    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1473    7.5237   -1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668    6.3136   -1.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118    5.1935   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    4.0047    1.4884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213    3.5680    1.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533    3.9805    2.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2764    0.2762   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5019    0.1266    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1691   -1.0486    0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7322   -3.6383    1.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -2.3693   -0.2338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7311   -2.3572   -1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -3.6361   -1.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -3.6634   -3.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0757   -3.5729   -4.3275 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629   -2.3552   -4.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -4.7324   -4.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285   -4.5961   -5.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230   -5.8675   -4.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   -3.5322   -0.1174 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -3.5732   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -4.1511   -1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0020577 (Acremonpeptide D)

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       1.267  -3.006   6.577  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.650  -3.947   5.614  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.381  -4.593   5.953  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.243  -4.092   4.334  0.00  0.00           N+0
HETATM    5  O   UNK     0       0.660  -4.988   3.487  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.383  -3.331   3.937  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.015  -2.041   3.252  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.222  -2.247   1.986  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.964  -3.027   0.950  0.00  0.00           C+0
HETATM   10  N   UNK     0       3.178  -2.453   0.476  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.733  -1.186   0.702  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.911  -1.052   1.197  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.065   0.138   0.411  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.048   0.845  -0.533  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.277   0.038  -1.795  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.266   0.802  -2.671  0.00  0.00           C+0
HETATM   17  N   UNK     0       5.573   0.116  -3.898  0.00  0.00           N+0
HETATM   18  O   UNK     0       4.824   0.346  -4.985  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.646  -0.789  -3.966  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.958  -1.491  -5.224  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.341  -0.999  -2.950  0.00  0.00           O+0
HETATM   22  N   UNK     0       2.991   0.928   1.625  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.155   1.994   1.914  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.442   1.961   2.981  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.990   3.218   1.089  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.282   4.016   1.155  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.234   5.267   0.367  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.915   6.487   0.905  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.874   7.599   0.103  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.147   7.524  -1.245  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.467   6.314  -1.791  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.512   5.194  -1.001  0.00  0.00           C+0
HETATM   33  N   UNK     0       0.865   4.005   1.488  0.00  0.00           N+0
HETATM   34  C   UNK     0      -0.421   3.568   1.814  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.953   3.981   2.894  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.262   2.633   0.991  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.441   3.111  -0.396  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.087   4.417  -0.628  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.474   4.599  -0.132  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.255   5.615  -0.191  0.00  0.00           C+0
HETATM   41  N   UNK     0      -2.411   2.221   1.708  0.00  0.00           N+0
HETATM   42  C   UNK     0      -2.953   0.924   1.830  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.402   0.495   2.949  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.032  -0.021   0.654  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.276   0.276  -0.137  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.502   0.127   0.658  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.177   1.165   1.318  0.00  0.00           C+0
HETATM   48  N   UNK     0      -7.214   0.600   1.948  0.00  0.00           N+0
HETATM   49  C   UNK     0      -7.246  -0.727   1.734  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.092  -1.731   2.138  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.868  -3.026   1.735  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.808  -3.354   0.927  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.955  -2.371   0.514  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.169  -1.049   0.917  0.00  0.00           C+0
HETATM   55  N   UNK     0      -3.050  -1.357   1.150  0.00  0.00           N+0
HETATM   56  C   UNK     0      -2.351  -2.468   0.665  0.00  0.00           C+0
HETATM   57  O   UNK     0      -2.732  -3.638   1.016  0.00  0.00           O+0
HETATM   58  C   UNK     0      -1.191  -2.369  -0.234  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.731  -2.357  -1.667  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.499  -3.636  -1.911  0.00  0.00           C+0
HETATM   61  C   UNK     0      -3.094  -3.663  -3.315  0.00  0.00           C+0
HETATM   62  N   UNK     0      -2.076  -3.573  -4.327  0.00  0.00           N+0
HETATM   63  O   UNK     0      -1.663  -2.355  -4.808  0.00  0.00           O+0
HETATM   64  C   UNK     0      -1.468  -4.732  -4.858  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.429  -4.596  -5.906  0.00  0.00           C+0
HETATM   66  O   UNK     0      -1.823  -5.867  -4.427  0.00  0.00           O+0
HETATM   67  N   UNK     0      -0.342  -3.532  -0.117  0.00  0.00           N+0
HETATM   68  C   UNK     0       1.065  -3.573  -0.087  0.00  0.00           C+0
HETATM   69  O   UNK     0       1.660  -4.151  -1.065  0.00  0.00           O+0
HETATM   70  H   UNK     0       0.694  -3.111   7.545  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.352  -3.239   6.771  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.230  -1.966   6.234  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.316  -4.894   3.616  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.131  -3.918   3.366  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.938  -3.021   4.863  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.947  -1.492   3.097  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.381  -1.454   3.942  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.928  -1.244   1.631  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.325  -2.831   2.267  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.280  -3.987   1.523  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.764  -3.095  -0.144  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.117   0.039  -0.103  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.703   1.828  -0.855  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.008   0.907   0.003  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.339  -0.045  -2.382  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.627  -0.977  -1.593  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.206   1.020  -2.097  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.822   1.818  -2.885  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.840   1.262  -5.301  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.005  -1.854  -5.283  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.268  -2.365  -5.393  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.816  -0.829  -6.128  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.675   0.638   2.395  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.781   2.902   0.031  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.155   3.422   0.860  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.488   4.333   2.218  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.700   6.608   1.963  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.624   8.582   0.496  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.120   8.392  -1.903  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.694   6.177  -2.848  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.765   4.212  -1.413  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.017   5.056   1.547  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.590   1.716   0.903  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.939   2.323  -1.006  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.411   3.175  -0.858  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.130   4.530  -1.761  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.900   3.605   0.161  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.166   4.934  -0.959  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.573   5.249   0.761  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.231   5.545  -0.569  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.666   6.558  -0.661  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.344   5.802   0.895  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.942   2.978   2.237  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.132   0.202   0.039  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.291  -0.342  -1.060  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.258   1.338  -0.525  0.00  0.00           H+0
HETATM  117  H   UNK     0      -5.889   2.210   1.303  0.00  0.00           H+0
HETATM  118  H   UNK     0      -7.913   1.125   2.535  0.00  0.00           H+0
HETATM  119  H   UNK     0      -8.924  -1.468   2.775  0.00  0.00           H+0
HETATM  120  H   UNK     0      -8.567  -3.789   2.083  0.00  0.00           H+0
HETATM  121  H   UNK     0      -6.610  -4.370   0.595  0.00  0.00           H+0
HETATM  122  H   UNK     0      -5.124  -2.620  -0.129  0.00  0.00           H+0
HETATM  123  H   UNK     0      -3.667  -1.525   2.002  0.00  0.00           H+0
HETATM  124  H   UNK     0      -0.645  -1.409  -0.128  0.00  0.00           H+0
HETATM  125  H   UNK     0      -2.402  -1.512  -1.856  0.00  0.00           H+0
HETATM  126  H   UNK     0      -0.891  -2.279  -2.395  0.00  0.00           H+0
HETATM  127  H   UNK     0      -3.350  -3.777  -1.221  0.00  0.00           H+0
HETATM  128  H   UNK     0      -1.782  -4.497  -1.829  0.00  0.00           H+0
HETATM  129  H   UNK     0      -3.598  -4.651  -3.434  0.00  0.00           H+0
HETATM  130  H   UNK     0      -3.809  -2.854  -3.465  0.00  0.00           H+0
HETATM  131  H   UNK     0      -2.186  -2.097  -5.618  0.00  0.00           H+0
HETATM  132  H   UNK     0       0.102  -3.631  -5.811  0.00  0.00           H+0
HETATM  133  H   UNK     0      -1.002  -4.601  -6.881  0.00  0.00           H+0
HETATM  134  H   UNK     0       0.300  -5.413  -5.904  0.00  0.00           H+0
HETATM  135  H   UNK     0      -0.887  -4.457  -0.053  0.00  0.00           H+0
CONECT    1    2   70   71   72                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4   73                                                       
CONECT    6    4    7   74   75                                             
CONECT    7    6    8   76   77                                             
CONECT    8    7    9   78   79                                             
CONECT    9    8   10   68   80                                             
CONECT   10    9   11   81                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   22   82                                             
CONECT   14   13   15   83   84                                             
CONECT   15   14   16   85   86                                             
CONECT   16   15   17   87   88                                             
CONECT   17   16   18   19                                                  
CONECT   18   17   89                                                       
CONECT   19   17   20   21                                                  
CONECT   20   19   90   91   92                                             
CONECT   21   19                                                            
CONECT   22   13   23   93                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   33   94                                             
CONECT   26   25   27   95   96                                             
CONECT   27   26   28   32                                                  
CONECT   28   27   29   97                                                  
CONECT   29   28   30   98                                                  
CONECT   30   29   31   99                                                  
CONECT   31   30   32  100                                                  
CONECT   32   31   27  101                                                  
CONECT   33   25   34  102                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41  103                                             
CONECT   37   36   38  104  105                                             
CONECT   38   37   39   40  106                                             
CONECT   39   38  107  108  109                                             
CONECT   40   38  110  111  112                                             
CONECT   41   36   42  113                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   55  114                                             
CONECT   45   44   46  115  116                                             
CONECT   46   45   47   54                                                  
CONECT   47   46   48  117                                                  
CONECT   48   47   49  118                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51  119                                                  
CONECT   51   50   52  120                                                  
CONECT   52   51   53  121                                                  
CONECT   53   52   54  122                                                  
CONECT   54   53   46   49                                                  
CONECT   55   44   56  123                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   67  124                                             
CONECT   59   58   60  125  126                                             
CONECT   60   59   61  127  128                                             
CONECT   61   60   62  129  130                                             
CONECT   62   61   63   64                                                  
CONECT   63   62  131                                                       
CONECT   64   62   65   66                                                  
CONECT   65   64  132  133  134                                             
CONECT   66   64                                                            
CONECT   67   58   68  135                                                  
CONECT   68   67   69    9                                                  
CONECT   69   68                                                            
CONECT   70    1                                                            
CONECT   71    1                                                            
CONECT   72    1                                                            
CONECT   73    5                                                            
CONECT   74    6                                                            
CONECT   75    6                                                            
CONECT   76    7                                                            
CONECT   77    7                                                            
CONECT   78    8                                                            
CONECT   79    8                                                            
CONECT   80    9                                                            
CONECT   81   10                                                            
CONECT   82   13                                                            
CONECT   83   14                                                            
CONECT   84   14                                                            
CONECT   85   15                                                            
CONECT   86   15                                                            
CONECT   87   16                                                            
CONECT   88   16                                                            
CONECT   89   18                                                            
CONECT   90   20                                                            
CONECT   91   20                                                            
CONECT   92   20                                                            
CONECT   93   22                                                            
CONECT   94   25                                                            
CONECT   95   26                                                            
CONECT   96   26                                                            
CONECT   97   28                                                            
CONECT   98   29                                                            
CONECT   99   30                                                            
CONECT  100   31                                                            
CONECT  101   32                                                            
CONECT  102   33                                                            
CONECT  103   36                                                            
CONECT  104   37                                                            
CONECT  105   37                                                            
CONECT  106   38                                                            
CONECT  107   39                                                            
CONECT  108   39                                                            
CONECT  109   39                                                            
CONECT  110   40                                                            
CONECT  111   40                                                            
CONECT  112   40                                                            
CONECT  113   41                                                            
CONECT  114   44                                                            
CONECT  115   45                                                            
CONECT  116   45                                                            
CONECT  117   47                                                            
CONECT  118   48                                                            
CONECT  119   50                                                            
CONECT  120   51                                                            
CONECT  121   52                                                            
CONECT  122   53                                                            
CONECT  123   55                                                            
CONECT  124   58                                                            
CONECT  125   59                                                            
CONECT  126   59                                                            
CONECT  127   60                                                            
CONECT  128   60                                                            
CONECT  129   61                                                            
CONECT  130   61                                                            
CONECT  131   63                                                            
CONECT  132   65                                                            
CONECT  133   65                                                            
CONECT  134   65                                                            
CONECT  135   67                                                            
MASTER        0    0    0    0    0    0    0    0  135    0  276    0
END
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3D PDB for NP0020577 (Acremonpeptide D)

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SMILES for NP0020577 (Acremonpeptide D)
[H]ON(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
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INCHI for NP0020577 (Acremonpeptide D)
InChI=1S/C47H66N10O12/c1-28(2)24-39-45(64)53-40(25-32-14-7-6-8-15-32)46(65)51-37(19-12-22-56(68)30(4)59)43(62)49-36(18-11-21-55(67)29(3)58)42(61)50-38(20-13-23-57(69)31(5)60)44(63)54-41(47(66)52-39)26-33-27-48-35-17-10-9-16-34(33)35/h6-10,14-17,27-28,36-41,48,67-69H,11-13,18-26H2,1-5H3,(H,49,62)(H,50,61)(H,51,65)(H,52,66)(H,53,64)(H,54,63)/t36-,37-,38-,39-,40-,41-/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC47H66N10O12
Average Mass963.1030 Da
Monoisotopic Mass962.48617 Da
IUPAC NameN-{3-[(2S,5S,8S,11S,14S,17S)-17-benzyl-5,8-bis[3-(N-hydroxyacetamido)propyl]-11-[(1H-indol-3-yl)methyl]-14-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]propyl}-N-hydroxyacetamide
Traditional NameN-{3-[(2S,5S,8S,11S,14S,17S)-17-benzyl-5,8-bis[3-(N-hydroxyacetamido)propyl]-11-(1H-indol-3-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]propyl}-N-hydroxyacetamide
CAS Registry NumberNot Available
SMILES
CC(C)C[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@H](CC2=CC=CC=C2)NC1=O
InChI Identifier
InChI=1S/C47H66N10O12/c1-28(2)24-39-45(64)53-40(25-32-14-7-6-8-15-32)46(65)51-37(19-12-22-56(68)30(4)59)43(62)49-36(18-11-21-55(67)29(3)58)42(61)50-38(20-13-23-57(69)31(5)60)44(63)54-41(47(66)52-39)26-33-27-48-35-17-10-9-16-34(33)35/h6-10,14-17,27-28,36-41,48,67-69H,11-13,18-26H2,1-5H3,(H,49,62)(H,50,61)(H,51,65)(H,52,66)(H,53,64)(H,54,63)/t36-,37-,38-,39-,40-,41-/m0/s1
InChI KeyKWVCHBVONBHSCM-SKGSPYGFSA-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
AcremoniumNPAtlas
Acremonium persicinumLOTUS Database
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
logP1.64ALOGPS
logP-0.84ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)7.93ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area312.01 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity249.54 m³·mol⁻¹ChemAxon
Polarizability100.09 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA025487  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID81163329  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound145721241  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Luo M, Zang R, Wang X, Chen Z, Song X, Ju J, Huang H: Natural Hydroxamate-Containing Siderophore Acremonpeptides A-D and an Aluminum Complex of Acremonpeptide D from the Marine-Derived Acremonium persicinum SCSIO 115. J Nat Prod. 2019 Sep 27;82(9):2594-2600. doi: 10.1021/acs.jnatprod.9b00545. Epub  2019 Sep 10. [PubMed:31503476  ]