NP-MRD: Showing NP-Card for Nikkomycin pseudo-J (NP0015432)

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Record Information

Version

1.0

Created at

2021-01-06 00:37:02 UTC

Updated at

2021-07-15 17:19:56 UTC

NP-MRD ID

NP0015432

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nikkomycin pseudo-J

Provided By

NPAtlas

Description

Nikkomycin pseudo-J is found in Streptomyces and Streptomyces tendae. It was first documented in 1989 (PMID: 2722685). Based on a literature review very few articles have been published on Nikkomycin pseudo-J.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107103D          

 76 78  0  0  0  0            999 V2000
    4.0860    0.0186    1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292    0.0676    0.1960 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 76 78  0  0  0  0  0  0  0  0999 V2000
    4.0860    0.0186    1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 17  1  0
 12 18  1  0
 18 19  2  0
 18 20  1  0
  8 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  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 23 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 34 21  1  0
 44 38  1  0
 30 24  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  6
  3 49  1  6
  4 50  1  0
  4 51  1  0
  7 52  1  0
  8 53  1  1
 11 54  1  0
 12 55  1  6
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 17 60  1  0
 20 61  1  0
 21 62  1  1
 23 63  1  1
 25 64  1  0
 26 65  1  0
 29 66  1  0
 32 67  1  1
 33 68  1  0
 34 69  1  1
 35 70  1  0
 36 71  1  1
 37 72  1  0
 39 73  1  0
 40 74  1  0
 42 75  1  0
 43 76  1  0
M  END


  Mrv1652307042107103D          

 76 78  0  0  0  0            999 V2000
    4.0860    0.0186    1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292    0.0676    0.1960 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5102   -0.4837   -0.1723 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3191   -1.8876    0.1748 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.3294    0.2291    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693    1.2899    0.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467   -0.3065    0.1360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684    0.2850    0.6489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7462    1.1802   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389    0.6531   -1.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891    2.3948   -0.0987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280    3.5977    0.2436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1333    4.8291   -0.3738 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2139    4.8701   -1.8691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6848    4.9153   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643    4.0538   -2.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491    6.0592   -1.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010    3.9160    1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730    3.0758    2.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403    5.1147    2.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781   -0.8557    0.9674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2932   -1.6489   -0.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0704   -2.6443    0.4386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3875   -3.8058   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6728   -4.3445   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351   -5.4397   -1.2012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279   -6.0826   -1.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262   -7.1171   -2.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990   -5.5891   -1.7685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -4.4938   -1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   -4.0197   -0.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250   -1.8094    0.9177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0554   -1.5729   -0.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4939   -0.5096    1.3347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0254    0.5721    0.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637   -0.9046   -0.4078 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7280   -0.9794   -1.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431   -0.5127   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8721   -1.0543    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1983   -0.6747    1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8396    0.2031    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1670    0.6080    0.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1470    0.7237   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834    0.3594   -0.8695 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027    0.6110    2.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1108    0.4393    1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388   -1.0402    1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279    1.0714   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -0.4364   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -1.9813    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914   -2.3340   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832   -1.1954   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175    0.9045    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270    2.6459   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996    3.7764   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761    4.7902   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    5.7708    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542    4.1191   -2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    5.8482   -2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8531    5.9744   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065    5.1471    2.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047   -1.5346    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718   -2.9983    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4526   -3.8270    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9078   -5.8364   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286   -6.1056   -2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6988   -2.2588    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9997   -1.4082    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380   -0.4080    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8975    0.3182    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817   -1.8812    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546   -0.4958   -2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -1.7609    1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7323   -1.0735    2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2997    1.4561    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6820    1.4235   -1.2997 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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  8 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  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 34 21  1  0  0  0  0
 44 38  1  0  0  0  0
 30 24  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  6  0  0  0
  3 49  1  6  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8 53  1  1  0  0  0
 11 54  1  0  0  0  0
 12 55  1  6  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 17 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 62  1  1  0  0  0
 23 63  1  1  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 29 66  1  0  0  0  0
 32 67  1  1  0  0  0
 33 68  1  0  0  0  0
 34 69  1  1  0  0  0
 35 70  1  0  0  0  0
 36 71  1  1  0  0  0
 37 72  1  0  0  0  0
 39 73  1  0  0  0  0
 40 74  1  0  0  0  0
 42 75  1  0  0  0  0
 43 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015432

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N6O13/c1-8(16(35)11-3-2-9(32)6-27-11)14(26)22(39)30-15(23(40)29-12(24(41)42)4-5-13(33)34)20-18(37)17(36)19(44-20)10-7-28-25(43)31-21(10)38/h2-3,6-8,12,14-20,32,35-37H,4-5,26H2,1H3,(H,29,40)(H,30,39)(H,33,34)(H,41,42)(H2,28,31,38,43)/t8-,12-,14-,15-,16-,17-,18+,19-,20+/m1/s1

> <INCHI_KEY>
ZWCOQJINVKEJCM-PEHXEKCSSA-N

> <FORMULA>
C25H32N6O13

> <MOLECULAR_WEIGHT>
624.56

> <EXACT_MASS>
624.202735114

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
60.06155045040494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2R)-2-[(2R,3R,4R)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanamido]-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]acetamido]pentanedioic acid

> <ALOGPS_LOGP>
-2.23

> <JCHEM_LOGP>
-7.470984770442368

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.601037108371666

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8989052025992597

> <JCHEM_PKA_STRONGEST_BASIC>
7.525960033151733

> <JCHEM_POLAR_SURFACE_AREA>
320.06

> <JCHEM_REFRACTIVITY>
139.7988

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R)-2-[(2R,3R,4R)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanamido]-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]acetamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 78  0  0  0  0  0  0  0  0999 V2000
    4.0860    0.0186    1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292    0.0676    0.1960 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5102   -0.4837   -0.1723 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3191   -1.8876    0.1748 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294    0.2291    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693    1.2899    0.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467   -0.3065    0.1360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684    0.2850    0.6489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7462    1.1802   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389    0.6531   -1.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891    2.3948   -0.0987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280    3.5977    0.2436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1333    4.8291   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139    4.8701   -1.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848    4.9153   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643    4.0538   -2.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491    6.0592   -1.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010    3.9160    1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730    3.0758    2.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403    5.1147    2.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781   -0.8557    0.9674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2932   -1.6489   -0.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0704   -2.6443    0.4386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3875   -3.8058   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6728   -4.3445   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351   -5.4397   -1.2012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279   -6.0826   -1.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262   -7.1171   -2.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990   -5.5891   -1.7685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -4.4938   -1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   -4.0197   -0.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250   -1.8094    0.9177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0554   -1.5729   -0.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4939   -0.5096    1.3347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0254    0.5721    0.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637   -0.9046   -0.4078 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7280   -0.9794   -1.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431   -0.5127   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8721   -1.0543    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1983   -0.6747    1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8396    0.2031    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1670    0.6080    0.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1470    0.7237   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834    0.3594   -0.8695 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027    0.6110    2.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1108    0.4393    1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388   -1.0402    1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279    1.0714   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -0.4364   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -1.9813    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914   -2.3340   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832   -1.1954   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175    0.9045    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270    2.6459   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996    3.7764   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761    4.7902   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    5.7708    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542    4.1191   -2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    5.8482   -2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8531    5.9744   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065    5.1471    2.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047   -1.5346    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718   -2.9983    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4526   -3.8270    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9078   -5.8364   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286   -6.1056   -2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6988   -2.2588    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9997   -1.4082    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380   -0.4080    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8975    0.3182    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817   -1.8812    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546   -0.4958   -2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -1.7609    1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7323   -1.0735    2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2997    1.4561    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6820    1.4235   -1.2997 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
 18 19  2  0
 18 20  1  0
  8 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  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 23 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 34 21  1  0
 44 38  1  0
 30 24  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  6
  3 49  1  6
  4 50  1  0
  4 51  1  0
  7 52  1  0
  8 53  1  1
 11 54  1  0
 12 55  1  6
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 17 60  1  0
 20 61  1  0
 21 62  1  1
 23 63  1  1
 25 64  1  0
 26 65  1  0
 29 66  1  0
 32 67  1  1
 33 68  1  0
 34 69  1  1
 35 70  1  0
 36 71  1  1
 37 72  1  0
 39 73  1  0
 40 74  1  0
 42 75  1  0
 43 76  1  0
M  END

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       4.086   0.019   1.686  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.829   0.068   0.196  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.510  -0.484  -0.172  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.319  -1.888   0.175  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.329   0.229   0.356  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.469   1.290   0.988  0.00  0.00           O+0
HETATM    7  N   UNK     0       0.047  -0.307   0.136  0.00  0.00           N+0
HETATM    8  C   UNK     0      -1.168   0.285   0.649  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.746   1.180  -0.452  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.639   0.653  -1.567  0.00  0.00           O+0
HETATM   11  N   UNK     0      -2.289   2.395  -0.099  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.828   3.598   0.244  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.133   4.829  -0.374  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.214   4.870  -1.869  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.685   4.915  -2.283  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.264   4.054  -2.926  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.349   6.059  -1.850  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.901   3.916   1.709  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.473   3.076   2.533  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.440   5.115   2.105  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.078  -0.856   0.967  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.293  -1.649  -0.218  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.070  -2.644   0.439  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.388  -3.806  -0.373  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.673  -4.345  -0.488  0.00  0.00           C+0
HETATM   26  N   UNK     0      -4.935  -5.440  -1.201  0.00  0.00           N+0
HETATM   27  C   UNK     0      -3.928  -6.083  -1.859  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.226  -7.117  -2.519  0.00  0.00           O+0
HETATM   29  N   UNK     0      -2.699  -5.589  -1.769  0.00  0.00           N+0
HETATM   30  C   UNK     0      -2.390  -4.494  -1.067  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.202  -4.020  -0.986  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.225  -1.809   0.918  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.055  -1.573  -0.146  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.494  -0.510   1.335  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.025   0.572   0.691  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.864  -0.905  -0.408  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.728  -0.979  -1.796  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.243  -0.513  -0.067  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.872  -1.054   1.022  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.198  -0.675   1.274  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.840   0.203   0.460  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.167   0.608   0.673  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.147   0.724  -0.640  0.00  0.00           C+0
HETATM   44  N   UNK     0       6.883   0.359  -0.870  0.00  0.00           N+0
HETATM   45  H   UNK     0       3.303   0.611   2.194  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.111   0.439   1.875  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.039  -1.040   1.991  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.928   1.071  -0.236  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.407  -0.436  -1.308  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.085  -1.981   1.192  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.591  -2.334  -0.426  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.083  -1.195  -0.444  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.018   0.905   1.556  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.527   2.646  -1.399  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.900   3.776  -0.187  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.076   4.790  -0.032  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.574   5.771   0.017  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.654   4.119  -2.422  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.829   5.848  -2.201  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.853   5.974  -0.959  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.306   5.147   2.609  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.605  -1.535   1.688  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.472  -2.998   1.342  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.453  -3.827   0.034  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.908  -5.836  -1.267  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.929  -6.106  -2.292  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.699  -2.259   1.789  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.000  -1.408   0.062  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.538  -0.408   2.454  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.898   0.318   0.244  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.582  -1.881   0.018  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.455  -0.496  -2.260  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.387  -1.761   1.711  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.732  -1.073   2.135  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.300   1.456   1.263  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.682   1.424  -1.300  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3   36   48                                             
CONECT    3    2    4    5   49                                             
CONECT    4    3   50   51                                                  
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   52                                                  
CONECT    8    7    9   21   53                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   54                                                  
CONECT   12   11   13   18   55                                             
CONECT   13   12   14   56   57                                             
CONECT   14   13   15   58   59                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   60                                                       
CONECT   18   12   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   61                                                       
CONECT   21    8   22   34   62                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   32   63                                             
CONECT   24   23   25   30                                                  
CONECT   25   24   26   64                                                  
CONECT   26   25   27   65                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   66                                                  
CONECT   30   29   31   24                                                  
CONECT   31   30                                                            
CONECT   32   23   33   34   67                                             
CONECT   33   32   68                                                       
CONECT   34   32   35   21   69                                             
CONECT   35   34   70                                                       
CONECT   36    2   37   38   71                                             
CONECT   37   36   72                                                       
CONECT   38   36   39   44                                                  
CONECT   39   38   40   73                                                  
CONECT   40   39   41   74                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   75                                                       
CONECT   43   41   44   76                                                  
CONECT   44   43   38                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   17                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   23                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   29                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
CONECT   73   39                                                            
CONECT   74   40                                                            
CONECT   75   42                                                            
CONECT   76   43                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  156    0
END

RDKit          3D

76 78  0  0  0  0  0  0  0  0999 V2000
    4.0860    0.0186    1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292    0.0676    0.1960 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5102   -0.4837   -0.1723 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3191   -1.8876    0.1748 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294    0.2291    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693    1.2899    0.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467   -0.3065    0.1360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684    0.2850    0.6489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7462    1.1802   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389    0.6531   -1.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891    2.3948   -0.0987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280    3.5977    0.2436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1333    4.8291   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139    4.8701   -1.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848    4.9153   -2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643    4.0538   -2.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491    6.0592   -1.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9010    3.9160    1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4730    3.0758    2.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4403    5.1147    2.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781   -0.8557    0.9674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2932   -1.6489   -0.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0704   -2.6443    0.4386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3875   -3.8058   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6728   -4.3445   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9351   -5.4397   -1.2012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9279   -6.0826   -1.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262   -7.1171   -2.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990   -5.5891   -1.7685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -4.4938   -1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2021   -4.0197   -0.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250   -1.8094    0.9177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0554   -1.5729   -0.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4939   -0.5096    1.3347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0254    0.5721    0.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8637   -0.9046   -0.4078 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7280   -0.9794   -1.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431   -0.5127   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8721   -1.0543    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1983   -0.6747    1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8396    0.2031    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1670    0.6080    0.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1470    0.7237   -0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834    0.3594   -0.8695 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027    0.6110    2.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1108    0.4393    1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388   -1.0402    1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279    1.0714   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -0.4364   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847   -1.9813    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914   -2.3340   -0.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832   -1.1954   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0175    0.9045    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5270    2.6459   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996    3.7764   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0761    4.7902   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736    5.7708    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542    4.1191   -2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    5.8482   -2.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8531    5.9744   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065    5.1471    2.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6047   -1.5346    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718   -2.9983    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4526   -3.8270    0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9078   -5.8364   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286   -6.1056   -2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6988   -2.2588    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9997   -1.4082    0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380   -0.4080    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8975    0.3182    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817   -1.8812    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546   -0.4958   -2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3866   -1.7609    1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7323   -1.0735    2.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2997    1.4561    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6820    1.4235   -1.2997 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
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  8 21  1  0
 21 22  1  0
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 23 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
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 41 42  1  0
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 34 21  1  0
 44 38  1  0
 30 24  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  6
  3 49  1  6
  4 50  1  0
  4 51  1  0
  7 52  1  0
  8 53  1  1
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 37 72  1  0
 39 73  1  0
 40 74  1  0
 42 75  1  0
 43 76  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₅H₃₂N₆O₁₃

Average Mass

624.5600 Da

Monoisotopic Mass

624.20274 Da

IUPAC Name

(2R)-2-[(2R)-2-[(2R,3R,4R)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanamido]-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]acetamido]pentanedioic acid

Traditional Name

(2R)-2-[(2R)-2-[(2R,3R,4R)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanamido]-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]acetamido]pentanedioic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C25H32N6O13/c1-8(16(35)11-3-2-9(32)6-27-11)14(26)22(39)30-15(23(40)29-12(24(41)42)4-5-13(33)34)20-18(37)17(36)19(44-20)10-7-28-25(43)31-21(10)38/h2-3,6-8,12,14-20,32,35-37H,4-5,26H2,1H3,(H,29,40)(H,30,39)(H,33,34)(H,41,42)(H2,28,31,38,43)/t8-,12-,14-,15-,16-,17-,18+,19-,20+/m1/s1

InChI Key

ZWCOQJINVKEJCM-PEHXEKCSSA-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	2722685
Streptomyces tendae	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Streptomyces tendae T.901/PF 53+-3	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	-2.2	ALOGPS
logP	-7.5	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.9	ChemAxon
pKa (Strongest Basic)	7.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	320.06 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	139.8 m³·mol⁻¹	ChemAxon
Polarizability	60.06 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

NPA020735

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017676

Chemspider ID

78442957

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588950

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Heitsch H, Konig WA, Decker H, Bormann C, Fiedler HP, Zahner H: Metabolic products of microorganisms. 254. Structure of the new nikkomycins pseudo-Z and pseudo-J. J Antibiot (Tokyo). 1989 May;42(5):711-7. doi: 10.7164/antibiotics.42.711. [PubMed:2722685 ]

Showing NP-Card for Nikkomycin pseudo-J (NP0015432)

MOL for NP0015432 (Nikkomycin pseudo-J)

3D MOL for NP0015432 (Nikkomycin pseudo-J)

3D SDF for NP0015432 (Nikkomycin pseudo-J)

3D-SDF for NP0015432 (Nikkomycin pseudo-J)

PDB for NP0015432 (Nikkomycin pseudo-J)

3D PDB for NP0015432 (Nikkomycin pseudo-J)

SMILES for NP0015432 (Nikkomycin pseudo-J)

INCHI for NP0015432 (Nikkomycin pseudo-J)

Structure for NP0015432 (Nikkomycin pseudo-J)

3D Structure for NP0015432 (Nikkomycin pseudo-J)