Np mrd loader

Showing NP-Card for Brasilibactin A (NP0005794)

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Record Information
Version2.0
Created at2020-12-09 02:56:49 UTC
Updated at2021-07-15 16:53:00 UTC
NP-MRD IDNP0005794
Secondary Accession NumbersNone
Natural Product Identification
Common NameBrasilibactin A
Provided ByNPAtlasNPAtlas Logo
Description Brasilibactin A is found in Nocardia and Nocardia brasiliensis IFM 0995. Brasilibactin A was first documented in 2005 (PMID: 15787462). Based on a literature review very few articles have been published on N-[(3R)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2R)-2-({hydroxy[(4R)-2-(4-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyformamido)hexanoyl]oxy}-2-methyloctadecanimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0005794 (Brasilibactin A)


  Mrv1652307012118043D          

124126  0  0  0  0            999 V2000
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   -4.8555   -1.2669   -6.2009 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0005794 (Brasilibactin A)

     RDKit          3D

124126  0  0  0  0  0  0  0  0999 V2000
   -7.5886    0.9760   -2.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6642    1.6829   -3.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950    2.5290   -4.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367    1.9829   -4.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271    0.9608   -5.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4975   -0.3191   -5.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8555   -1.2669   -6.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4913   -2.5891   -6.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6185   -3.4642   -5.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4878   -4.0054   -4.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5380   -2.8045   -2.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0005794 (Brasilibactin A)


  Mrv1652307012118043D          

124126  0  0  0  0            999 V2000
   -7.5886    0.9760   -2.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6642    1.6829   -3.9970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4950    2.5290   -4.2792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1367    1.9829   -4.2927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7271    0.9608   -5.2695 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4975   -0.3191   -5.1787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8555   -1.2669   -6.2009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4913   -2.5891   -6.2961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6185   -3.4642   -5.1329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4878   -4.0054   -4.3932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5593   -3.0532   -3.7399 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.5380   -2.8045   -2.3060 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4695   -2.4476   -0.8736 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.0075    1.1816   -0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3915    1.1474    0.5608 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.2507    0.0222   -0.5946 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3669    2.3397   -2.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    4.6437   -2.0013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0831    4.8866   -2.5460 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0871   10.7320    2.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295    9.2182    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364    8.1492    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6340   -1.9954    1.3654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6814   -3.0447    1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879   -2.3153    2.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3286   -3.2400    4.4014 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6161   -4.7206    4.5579 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.3458   -3.3185    6.8884 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9775   -2.8023    6.8615 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -2.3804    8.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0005794

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C([H])=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@]1([H])N=C(OC1([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C(=O)O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N(O[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H67N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-37(31(2)38(50)43-34-20-17-19-28-47(55)41(34)52)57-42(53)35(21-16-18-27-46(54)30-48)44-39(51)36-29-56-40(45-36)32-23-25-33(49)26-24-32/h23-26,30-31,34-37,49,54-55H,3-22,27-29H2,1-2H3,(H,43,50)(H,44,51)/t31-,34-,35-,36-,37+/m1/s1

> <INCHI_KEY>
GUHXRIXCLRPVPK-JDWUKTJXSA-N

> <FORMULA>
C42H67N5O10

> <MOLECULAR_WEIGHT>
802.023

> <EXACT_MASS>
801.488793377

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
90.17524375647231

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S)-1-{[(3R)-1-hydroxy-2-oxoazepan-3-yl]carbamoyl}-1-methylheptadecan-2-yl (2R)-6-(N-hydroxyformamido)-2-{[(4R)-2-(4-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}hexanoate

> <ALOGPS_LOGP>
5.49

> <JCHEM_LOGP>
6.786346853333333

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.570671193604245

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.020435956334245

> <JCHEM_PKA_STRONGEST_BASIC>
0.8927782769661171

> <JCHEM_POLAR_SURFACE_AREA>
207.39999999999998

> <JCHEM_REFRACTIVITY>
214.533

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-1-{[(3R)-1-hydroxy-2-oxoazepan-3-yl]carbamoyl}-1-methylheptadecan-2-yl (2R)-6-(N-hydroxyformamido)-2-{[(4R)-2-(4-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0005794 (Brasilibactin A)

     RDKit          3D

124126  0  0  0  0  0  0  0  0999 V2000
   -7.5886    0.9760   -2.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6642    1.6829   -3.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950    2.5290   -4.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1367    1.9829   -4.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271    0.9608   -5.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4975   -0.3191   -5.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8555   -1.2669   -6.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4913   -2.5891   -6.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6185   -3.4642   -5.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4878   -4.0054   -4.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593   -3.0532   -3.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -3.8024   -2.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5380   -2.8045   -2.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -3.4484   -1.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695   -2.4476   -0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404   -1.4490    0.0559 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9515   -0.5670    0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    0.7632    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0075    1.1816   -0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150    1.7225    0.5113 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3915    1.1474    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8626    0.5795   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    0.0222   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011    1.1259   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5644    0.6279   -0.0840 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0694    0.1275    1.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3596    0.6976   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5549    0.2811   -1.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899    2.9914   -0.1200 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    3.2702   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669    2.3397   -2.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    4.6437   -2.0013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0831    4.8866   -2.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313    5.8558   -1.6542 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931    6.3487   -0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4702    7.4795    0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0005794 (Brasilibactin A)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.589   0.976  -2.657  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.664   1.683  -3.997  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.495   2.529  -4.279  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.137   1.983  -4.293  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.727   0.961  -5.269  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.497  -0.319  -5.179  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.856  -1.267  -6.201  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.491  -2.589  -6.296  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.619  -3.464  -5.133  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.488  -4.005  -4.393  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.559  -3.053  -3.740  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.474  -3.802  -2.942  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.538  -2.805  -2.306  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.441  -3.448  -1.483  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.470  -2.448  -0.874  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.140  -1.449   0.056  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.952  -0.567   0.472  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.950   0.763   0.128  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.008   1.182  -0.549  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.015   1.722   0.511  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.392   1.147   0.561  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.863   0.580  -0.730  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.251   0.022  -0.595  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.201   1.126  -0.186  0.00  0.00           C+0
HETATM   25  N   UNK     0       7.564   0.628  -0.084  0.00  0.00           N+0
HETATM   26  O   UNK     0       8.069   0.128   1.037  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.360   0.698  -1.265  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.555   0.281  -1.284  0.00  0.00           O+0
HETATM   29  N   UNK     0       1.890   2.991  -0.120  0.00  0.00           N+0
HETATM   30  C   UNK     0       1.573   3.270  -1.465  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.367   2.340  -2.283  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.467   4.644  -2.001  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.083   4.887  -2.546  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.431   5.856  -1.654  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.593   6.349  -0.849  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.470   7.479   0.080  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.531   7.902   0.839  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.411   8.975   1.710  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.213   9.663   1.848  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.087  10.732   2.713  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.830   9.218   1.077  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.736   8.149   0.199  0.00  0.00           C+0
HETATM   43  N   UNK     0       1.646   5.681  -1.036  0.00  0.00           N+0
HETATM   44  C   UNK     0      -0.634  -1.995   1.365  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.681  -3.045   1.300  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.488  -2.315   2.286  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.651  -2.006   1.965  0.00  0.00           O+0
HETATM   48  N   UNK     0       0.226  -2.955   3.506  0.00  0.00           N+0
HETATM   49  C   UNK     0       1.329  -3.240   4.401  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.616  -4.721   4.558  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.095  -4.882   4.938  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.301  -4.765   6.426  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.346  -3.318   6.888  0.00  0.00           C+0
HETATM   54  N   UNK     0       1.978  -2.802   6.862  0.00  0.00           N+0
HETATM   55  O   UNK     0       1.438  -2.380   8.024  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.093  -2.673   5.750  0.00  0.00           C+0
HETATM   57  O   UNK     0       0.016  -2.019   5.928  0.00  0.00           O+0
HETATM   58  H   UNK     0      -8.158   0.035  -2.729  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.529   0.696  -2.439  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.971   1.587  -1.832  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.548   2.435  -3.814  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.082   1.035  -4.742  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.552   3.412  -3.544  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.664   3.043  -5.273  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.819   1.656  -3.230  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.413   2.868  -4.444  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.629   0.751  -5.077  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.816   1.414  -6.303  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.511  -0.154  -5.598  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.459  -0.694  -4.159  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.775  -1.218  -6.077  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.013  -0.678  -7.186  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.963  -3.119  -7.170  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.517  -2.407  -6.777  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.223  -4.386  -5.495  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.351  -3.055  -4.362  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.892  -4.665  -5.108  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.922  -4.720  -3.610  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.059  -2.318  -3.115  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.969  -2.521  -4.508  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.995  -4.532  -3.599  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.003  -4.383  -2.138  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.089  -2.225  -3.168  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.123  -2.078  -1.745  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.193  -3.990  -2.263  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.802  -4.257  -0.843  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.920  -1.859  -1.717  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.336  -2.987  -0.428  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.918  -0.919  -0.471  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.737   1.927   1.618  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.051   2.021   0.850  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.446   0.455   1.408  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.809   1.311  -1.565  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.166  -0.278  -0.977  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.256  -0.698   0.280  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.617  -0.483  -1.508  0.00  0.00           H+0
HETATM   97  H   UNK     0       6.100   1.957  -0.902  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.963   1.531   0.815  0.00  0.00           H+0
HETATM   99  H   UNK     0       9.005   0.453   1.204  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.983   1.105  -2.189  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.057   3.857   0.483  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.241   4.719  -2.823  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.531   3.961  -2.555  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.191   5.329  -3.560  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.496   7.381   0.756  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.234   9.332   2.325  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.192  10.679   3.683  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.779   9.746   1.173  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.578   7.829  -0.394  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.149  -1.114   1.902  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.188  -4.043   1.471  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.343  -3.016   0.445  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.377  -2.973   2.201  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.763  -3.225   3.765  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.272  -2.798   3.991  0.00  0.00           H+0
HETATM  116  H   UNK     0       1.464  -5.272   3.606  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.979  -5.105   5.370  0.00  0.00           H+0
HETATM  118  H   UNK     0       3.424  -5.883   4.600  0.00  0.00           H+0
HETATM  119  H   UNK     0       3.720  -4.139   4.382  0.00  0.00           H+0
HETATM  120  H   UNK     0       2.484  -5.316   6.927  0.00  0.00           H+0
HETATM  121  H   UNK     0       4.295  -5.215   6.661  0.00  0.00           H+0
HETATM  122  H   UNK     0       4.030  -2.737   6.274  0.00  0.00           H+0
HETATM  123  H   UNK     0       3.650  -3.328   7.959  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.837  -1.609   7.795  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3   61   62                                             
CONECT    3    2    4   63   64                                             
CONECT    4    3    5   65   66                                             
CONECT    5    4    6   67   68                                             
CONECT    6    5    7   69   70                                             
CONECT    7    6    8   71   72                                             
CONECT    8    7    9   73   74                                             
CONECT    9    8   10   75   76                                             
CONECT   10    9   11   77   78                                             
CONECT   11   10   12   79   80                                             
CONECT   12   11   13   81   82                                             
CONECT   13   12   14   83   84                                             
CONECT   14   13   15   85   86                                             
CONECT   15   14   16   87   88                                             
CONECT   16   15   17   44   89                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   29   90                                             
CONECT   21   20   22   91   92                                             
CONECT   22   21   23   93   94                                             
CONECT   23   22   24   95   96                                             
CONECT   24   23   25   97   98                                             
CONECT   25   24   26   27                                                  
CONECT   26   25   99                                                       
CONECT   27   25   28  100                                                  
CONECT   28   27                                                            
CONECT   29   20   30  101                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   43  102                                             
CONECT   33   32   34  103  104                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   43                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38  105                                                  
CONECT   38   37   39  106                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39  107                                                       
CONECT   41   39   42  108                                                  
CONECT   42   41   36  109                                                  
CONECT   43   35   32                                                       
CONECT   44   16   45   46  110                                             
CONECT   45   44  111  112  113                                             
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49  114                                                  
CONECT   49   48   50   56  115                                             
CONECT   50   49   51  116  117                                             
CONECT   51   50   52  118  119                                             
CONECT   52   51   53  120  121                                             
CONECT   53   52   54  122  123                                             
CONECT   54   53   55   56                                                  
CONECT   55   54  124                                                       
CONECT   56   54   57   49                                                  
CONECT   57   56                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    2                                                            
CONECT   62    2                                                            
CONECT   63    3                                                            
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    4                                                            
CONECT   67    5                                                            
CONECT   68    5                                                            
CONECT   69    6                                                            
CONECT   70    6                                                            
CONECT   71    7                                                            
CONECT   72    7                                                            
CONECT   73    8                                                            
CONECT   74    8                                                            
CONECT   75    9                                                            
CONECT   76    9                                                            
CONECT   77   10                                                            
CONECT   78   10                                                            
CONECT   79   11                                                            
CONECT   80   11                                                            
CONECT   81   12                                                            
CONECT   82   12                                                            
CONECT   83   13                                                            
CONECT   84   13                                                            
CONECT   85   14                                                            
CONECT   86   14                                                            
CONECT   87   15                                                            
CONECT   88   15                                                            
CONECT   89   16                                                            
CONECT   90   20                                                            
CONECT   91   21                                                            
CONECT   92   21                                                            
CONECT   93   22                                                            
CONECT   94   22                                                            
CONECT   95   23                                                            
CONECT   96   23                                                            
CONECT   97   24                                                            
CONECT   98   24                                                            
CONECT   99   26                                                            
CONECT  100   27                                                            
CONECT  101   29                                                            
CONECT  102   32                                                            
CONECT  103   33                                                            
CONECT  104   33                                                            
CONECT  105   37                                                            
CONECT  106   38                                                            
CONECT  107   40                                                            
CONECT  108   41                                                            
CONECT  109   42                                                            
CONECT  110   44                                                            
CONECT  111   45                                                            
CONECT  112   45                                                            
CONECT  113   45                                                            
CONECT  114   48                                                            
CONECT  115   49                                                            
CONECT  116   50                                                            
CONECT  117   50                                                            
CONECT  118   51                                                            
CONECT  119   51                                                            
CONECT  120   52                                                            
CONECT  121   52                                                            
CONECT  122   53                                                            
CONECT  123   53                                                            
CONECT  124   55                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  252    0
END
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3D PDB for NP0005794 (Brasilibactin A)

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SMILES for NP0005794 (Brasilibactin A)
[H]ON(C([H])=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@]1([H])N=C(OC1([H])[H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C(=O)O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@@]1([H])C(=O)N(O[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H]
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INCHI for NP0005794 (Brasilibactin A)
InChI=1S/C42H67N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-37(31(2)38(50)43-34-20-17-19-28-47(55)41(34)52)57-42(53)35(21-16-18-27-46(54)30-48)44-39(51)36-29-56-40(45-36)32-23-25-33(49)26-24-32/h23-26,30-31,34-37,49,54-55H,3-22,27-29H2,1-2H3,(H,43,50)(H,44,51)/t31-,34-,35-,36-,37+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
N-[(3R)-1-Hydroxy-2-oxoazepan-3-yl]-3-{[(2R)-2-({hydroxy[(4R)-2-(4-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyformamido)hexanoyl]oxy}-2-methyloctadecanimidateGenerator
Chemical FormulaC42H67N5O10
Average Mass802.0230 Da
Monoisotopic Mass801.48879 Da
IUPAC Name(1R,2S)-1-{[(3R)-1-hydroxy-2-oxoazepan-3-yl]carbamoyl}-1-methylheptadecan-2-yl (2R)-6-(N-hydroxyformamido)-2-{[(4R)-2-(4-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}hexanoate
Traditional Name(1R,2S)-1-{[(3R)-1-hydroxy-2-oxoazepan-3-yl]carbamoyl}-1-methylheptadecan-2-yl (2R)-6-(N-hydroxyformamido)-2-{[(4R)-2-(4-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}hexanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(OC(=O)[C@@H](CCCCN(O)C=O)NC(=O)[C@H]1COC(=N1)C1=CC=C(O)C=C1)C(C)C(=O)N[C@@H]1CCCCN(O)C1=O
InChI Identifier
InChI=1S/C42H67N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-37(31(2)38(50)43-34-20-17-19-28-47(55)41(34)52)57-42(53)35(21-16-18-27-46(54)30-48)44-39(51)36-29-56-40(45-36)32-23-25-33(49)26-24-32/h23-26,30-31,34-37,49,54-55H,3-22,27-29H2,1-2H3,(H,43,50)(H,44,51)/t31?,34-,35-,36-,37?/m1/s1
InChI KeyGUHXRIXCLRPVPK-JDWUKTJXSA-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
NocardiaNPAtlas
Nocardia brasiliensis IFM 0995Bacteria
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
logP5.49ALOGPS
logP6.79ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)8.02ChemAxon
pKa (Strongest Basic)0.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area207.4 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity214.53 m³·mol⁻¹ChemAxon
Polarizability90.18 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA003850  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78442520  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139584164  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Tsuda M, Yamakawa M, Oka S, Tanaka Y, Hoshino Y, Mikami Y, Sato A, Fujiwara H, Ohizumi Y, Kobayashi J: Brasilibactin A, a cytotoxic compound from actinomycete Nocardia brasiliensis. J Nat Prod. 2005 Mar;68(3):462-4. doi: 10.1021/np0496385. [PubMed:15787462  ]