NP-MRD: Showing NP-Card for Nikkomycin OX (NP0021315)

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Record Information

Version

1.0

Created at

2021-01-06 06:34:57 UTC

Updated at

2021-07-15 17:36:01 UTC

NP-MRD ID

NP0021315

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nikkomycin OX

Provided By

NPAtlas

Description

Nikkomycin OX is found in Streptomyces and Streptomyces tendae. It was first documented in 1985 (PMID: 3972731). Based on a literature review very few articles have been published on Nikkomycin OX.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120423D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242120423D          

 57 59  0  0  0  0            999 V2000
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    2.5672   -3.7796    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0073   -3.2282   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756   -1.5226   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855   -0.8320   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815   -0.5781    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    0.3460    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312    2.3064    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432    4.1128    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1007    3.8836   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0161    1.5318   -2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412   -1.9759    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192   -2.3742   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -1.8079    3.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651    0.3765    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883   -1.4288   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463    2.1197    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2932    2.2113    2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7464   -0.4981    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4282    0.1572   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863    2.1618   -1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   -0.8524   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.2810   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 12  6  1  0  0  0  0
 33 20  1  0  0  0  0
 29 23  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  6  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  1  0  0  0
  5 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  6  0  0  0
 19 48  1  0  0  0  0
 20 49  1  1  0  0  0
 22 50  1  6  0  0  0
 24 51  1  0  0  0  0
 26 52  1  0  0  0  0
 28 53  1  0  0  0  0
 31 54  1  6  0  0  0
 32 55  1  0  0  0  0
 33 56  1  6  0  0  0
 34 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021315

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])[C@]([H])(O[H])C1=C([H])C([H])=C(O[H])C([H])=N1)[C@]1([H])O[C@@]([H])(N2C([H])=C(N([H])C2=O)C([H])=O)[C@@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N5O10/c20-9(3-11(27)10-2-1-8(26)4-21-10)16(30)23-12(18(31)32)15-13(28)14(29)17(34-15)24-5-7(6-25)22-19(24)33/h1-2,4-6,9,11-15,17,26-29H,3,20H2,(H,22,33)(H,23,30)(H,31,32)/t9-,11+,12-,13-,14+,15+,17-/m1/s1

> <INCHI_KEY>
IIJAQEXWPIAVJU-RVQMFNDTSA-N

> <FORMULA>
C19H23N5O10

> <MOLECULAR_WEIGHT>
481.418

> <EXACT_MASS>
481.144491961

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.28066935281593

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2R,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)butanamido]-2-[(2S,3R,4S,5R)-5-(4-formyl-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-6.1738389506082125

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.509509838209407

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5644015368836683

> <JCHEM_PKA_STRONGEST_BASIC>
7.690928949508909

> <JCHEM_POLAR_SURFACE_AREA>
244.86999999999995

> <JCHEM_REFRACTIVITY>
108.17439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-[(2R,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)butanamido][(2S,3R,4S,5R)-5-(4-formyl-2-oxo-3H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 59  0  0  0  0  0  0  0  0999 V2000
    3.2418   -3.0230    0.2857 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095   -2.4561   -0.9605 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6139   -1.2403   -1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679   -0.1494   -0.2937 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3089    0.3457   -0.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4981    0.9330   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720    2.1474   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3674    3.1697   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909    2.9527   -1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204    3.9351   -1.7611 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2946    1.7197   -1.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4181    0.7530   -1.6586 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -2.2080   -0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -2.2257   -2.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -1.9884    0.3034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -1.7968    0.5666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0852   -2.3638    1.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -2.9203    2.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275   -2.3095    2.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -0.3533    0.4591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4840   -0.4177    1.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825   -0.4050    0.1345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7529    0.0223    0.6499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646    1.2324    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4640    1.2095    1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2793    2.3047    1.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7501    3.4941    1.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8218   -0.1008    1.3323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7997   -0.8103    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8212   -2.0680    0.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546    0.4547   -0.9931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0906    1.7988   -0.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5061    0.0081   -0.9782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7490    1.1068   -1.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -2.3615    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672   -3.7796    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0073   -3.2282   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756   -1.5226   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855   -0.8320   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815   -0.5781    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    0.3460    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312    2.3064    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432    4.1128    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1007    3.8836   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0161    1.5318   -2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412   -1.9759    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192   -2.3742   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -1.8079    3.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651    0.3765    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883   -1.4288   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463    2.1197    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2932    2.2113    2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7464   -0.4981    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4282    0.1572   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863    2.1618   -1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   -0.8524   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.2810   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 22 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 12  6  1  0
 33 20  1  0
 29 23  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  6
  3 38  1  0
  3 39  1  0
  4 40  1  1
  5 41  1  0
  7 42  1  0
  8 43  1  0
 10 44  1  0
 11 45  1  0
 15 46  1  0
 16 47  1  6
 19 48  1  0
 20 49  1  1
 22 50  1  6
 24 51  1  0
 26 52  1  0
 28 53  1  0
 31 54  1  6
 32 55  1  0
 33 56  1  6
 34 57  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  N   UNK     0       3.242  -3.023   0.286  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.809  -2.456  -0.961  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.614  -1.240  -1.304  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.568  -0.149  -0.294  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.309   0.346  -0.071  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.498   0.933  -0.695  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.472   2.147  -0.051  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.367   3.170  -0.381  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.291   2.953  -1.374  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.220   3.935  -1.761  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.295   1.720  -1.999  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.418   0.753  -1.659  0.00  0.00           N+0
HETATM   13  C   UNK     0       1.331  -2.208  -0.908  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.761  -2.226  -2.027  0.00  0.00           O+0
HETATM   15  N   UNK     0       0.665  -1.988   0.303  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.715  -1.797   0.567  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.085  -2.364   1.859  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.292  -2.920   2.669  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.428  -2.309   2.302  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.226  -0.353   0.459  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.484  -0.418   1.044  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.482  -0.405   0.135  0.00  0.00           C+0
HETATM   23  N   UNK     0      -4.753   0.022   0.650  0.00  0.00           N+0
HETATM   24  C   UNK     0      -5.165   1.232   1.020  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.464   1.210   1.460  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.279   2.305   1.943  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.750   3.494   1.991  0.00  0.00           O+0
HETATM   28  N   UNK     0      -6.822  -0.101   1.332  0.00  0.00           N+0
HETATM   29  C   UNK     0      -5.800  -0.810   0.847  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.821  -2.068   0.618  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.955   0.455  -0.993  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.091   1.799  -0.828  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.506   0.008  -0.978  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.749   1.107  -1.320  0.00  0.00           O+0
HETATM   35  H   UNK     0       3.310  -2.361   1.064  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.567  -3.780   0.609  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.007  -3.228  -1.766  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.676  -1.523  -1.542  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.186  -0.832  -2.252  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.982  -0.578   0.656  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.096   0.346   0.898  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.731   2.306   0.721  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.343   4.113   0.115  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.101   3.884  -1.234  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.016   1.532  -2.793  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.341  -1.976   1.173  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.319  -2.374  -0.224  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.676  -1.808   3.120  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.565   0.377   0.917  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.588  -1.429  -0.324  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.546   2.120   0.977  0.00  0.00           H+0
HETATM   52  H   UNK     0      -8.293   2.211   2.265  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.746  -0.498   1.568  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.428   0.157  -1.989  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.786   2.162  -1.467  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.382  -0.852  -1.673  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.019   1.281  -0.702  0.00  0.00           H+0
CONECT    1    2   35   36                                                  
CONECT    2    1    3   13   37                                             
CONECT    3    2    4   38   39                                             
CONECT    4    3    5    6   40                                             
CONECT    5    4   41                                                       
CONECT    6    4    7   12                                                  
CONECT    7    6    8   42                                                  
CONECT    8    7    9   43                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   44                                                       
CONECT   11    9   12   45                                                  
CONECT   12   11    6                                                       
CONECT   13    2   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   46                                                  
CONECT   16   15   17   20   47                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   48                                                       
CONECT   20   16   21   33   49                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   31   50                                             
CONECT   23   22   24   29                                                  
CONECT   24   23   25   51                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27   52                                                  
CONECT   27   26                                                            
CONECT   28   25   29   53                                                  
CONECT   29   28   30   23                                                  
CONECT   30   29                                                            
CONECT   31   22   32   33   54                                             
CONECT   32   31   55                                                       
CONECT   33   31   34   20   56                                             
CONECT   34   33   57                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   22                                                            
CONECT   51   24                                                            
CONECT   52   26                                                            
CONECT   53   28                                                            
CONECT   54   31                                                            
CONECT   55   32                                                            
CONECT   56   33                                                            
CONECT   57   34                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

RDKit          3D

57 59  0  0  0  0  0  0  0  0999 V2000
    3.2418   -3.0230    0.2857 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095   -2.4561   -0.9605 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6139   -1.2403   -1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679   -0.1494   -0.2937 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3089    0.3457   -0.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4981    0.9330   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720    2.1474   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3674    3.1697   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909    2.9527   -1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204    3.9351   -1.7611 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2946    1.7197   -1.9991 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4181    0.7530   -1.6586 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -2.2080   -0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -2.2257   -2.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0852   -2.3638    1.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -2.9203    2.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4275   -2.3095    2.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263   -0.3533    0.4591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4840   -0.4177    1.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825   -0.4050    0.1345 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7529    0.0223    0.6499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646    1.2324    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4640    1.2095    1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2793    2.3047    1.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7501    3.4941    1.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8218   -0.1008    1.3323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7997   -0.8103    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8212   -2.0680    0.6181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546    0.4547   -0.9931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0906    1.7988   -0.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5061    0.0081   -0.9782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7490    1.1068   -1.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -2.3615    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672   -3.7796    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0073   -3.2282   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756   -1.5226   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855   -0.8320   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815   -0.5781    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    0.3460    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312    2.3064    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432    4.1128    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1007    3.8836   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0161    1.5318   -2.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412   -1.9759    1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192   -2.3742   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -1.8079    3.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651    0.3765    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883   -1.4288   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5463    2.1197    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2932    2.2113    2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7464   -0.4981    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4282    0.1572   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863    2.1618   -1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   -0.8524   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0188    1.2810   -0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 22 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 12  6  1  0
 33 20  1  0
 29 23  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  6
  3 38  1  0
  3 39  1  0
  4 40  1  1
  5 41  1  0
  7 42  1  0
  8 43  1  0
 10 44  1  0
 11 45  1  0
 15 46  1  0
 16 47  1  6
 19 48  1  0
 20 49  1  1
 22 50  1  6
 24 51  1  0
 26 52  1  0
 28 53  1  0
 31 54  1  6
 32 55  1  0
 33 56  1  6
 34 57  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-2-{[(2R,4S)-2-amino-1,4-dihydroxy-4-(5-hydroxypyridin-2-yl)butylidene]amino}-2-[(2S,3R,4S,5R)-5-(4-formyl-2-hydroxy-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]acetate	Generator

Chemical Formula

C₁₉H₂₃N₅O₁₀

Average Mass

481.4180 Da

Monoisotopic Mass

481.14449 Da

IUPAC Name

(2R)-2-[(2R,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)butanamido]-2-[(2S,3R,4S,5R)-5-(4-formyl-2-oxo-2,3-dihydro-1H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid

Traditional Name

(R)-[(2R,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)butanamido][(2S,3R,4S,5R)-5-(4-formyl-2-oxo-3H-imidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid

CAS Registry Number

Not Available

SMILES

N[C@H](C[C@H](O)C1=NC=C(O)C=C1)C(=O)N[C@H]([C@@H]1O[C@H]([C@@H](O)[C@H]1O)N1C=C(NC1=O)C=O)C(O)=O

InChI Identifier

InChI=1S/C19H23N5O10/c20-9(3-11(27)10-2-1-8(26)4-21-10)16(30)23-12(18(31)32)15-13(28)14(29)17(34-15)24-5-7(6-25)22-19(24)33/h1-2,4-6,9,11-15,17,26-29H,3,20H2,(H,22,33)(H,23,30)(H,31,32)/t9-,11+,12-,13-,14+,15+,17-/m1/s1

InChI Key

IIJAQEXWPIAVJU-RVQMFNDTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	3972731
Streptomyces tendae	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Streptomyces tendae mutants	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-1.8	ALOGPS
logP	-6.2	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.56	ChemAxon
pKa (Strongest Basic)	7.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	244.87 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	108.17 m³·mol⁻¹	ChemAxon
Polarizability	45.28 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA020893

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018621

Chemspider ID

78443033

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589030

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bormann C, Huhn W, Zahner H, Rathmann R, Hahn H, Konig WA: Metabolic products of microorganisms. 228. New nikkomycins produced by mutants of Streptomyces tendae. J Antibiot (Tokyo). 1985 Jan;38(1):9-16. doi: 10.7164/antibiotics.38.9. [PubMed:3972731 ]

Showing NP-Card for Nikkomycin OX (NP0021315)

MOL for NP0021315 (Nikkomycin OX)

3D MOL for NP0021315 (Nikkomycin OX)

3D SDF for NP0021315 (Nikkomycin OX)

3D-SDF for NP0021315 (Nikkomycin OX)

PDB for NP0021315 (Nikkomycin OX)

3D PDB for NP0021315 (Nikkomycin OX)

SMILES for NP0021315 (Nikkomycin OX)

INCHI for NP0021315 (Nikkomycin OX)

Structure for NP0021315 (Nikkomycin OX)

3D Structure for NP0021315 (Nikkomycin OX)