NP-MRD: Showing NP-Card for Nannochelin A (NP0005569)

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Record Information

Version

2.0

Created at

2020-12-09 02:46:59 UTC

Updated at

2021-07-15 16:52:23 UTC

NP-MRD ID

NP0005569

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nannochelin A

Provided By

NPAtlas

Description

Nannochelin A is found in Nannocystis and Nannocystis exedens. Nannochelin A was first documented in 2002 (PMID: 11985473). Based on a literature review very few articles have been published on Nannochelin A (PMID: 25397992).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118033D          

103104  0  0  0  0            999 V2000
   -5.8120    3.2120   -3.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    2.2430   -3.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935    1.7378   -2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1690    2.1722   -1.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    0.7598   -2.0647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4653   -0.4479   -2.9867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6883   -1.2812   -3.0119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2024   -1.7464   -1.6934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3459   -2.7168   -1.8414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4443   -2.2772   -2.6303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4184   -2.5514   -3.9872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5625   -1.5835   -2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4906   -1.2920   -2.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7083   -1.1789   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7964   -0.5568   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0676   -0.1084    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1797   -0.3146    2.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4516    0.1574    3.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6207    0.8354    3.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5113    1.0413    2.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2396    0.5743    1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599    0.3215   -0.7135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    0.0548   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    0.2910   -1.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137   -0.4500    1.0856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2166   -0.8606    1.3520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0938   -1.3370    2.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    0.3568    1.3627 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0980   -0.0682    1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -1.2268    1.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469    0.8106    2.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202    0.2940    2.3639 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3091    1.2857    2.9273 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6905    2.5692    2.3801 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4543    2.7101    1.1540 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0023    2.4358   -0.1885 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5379    1.2023   -0.6512 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193    1.0793   -0.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842    0.0819   -1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -0.9019   -1.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5645   -0.1425   -1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5690    0.5974   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9657    0.2179   -1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2677   -0.9700   -2.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5675   -1.2748   -2.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6267   -0.4450   -2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3304    0.7305   -1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0023    1.0473   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016   -0.7364    3.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -0.6536    4.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316   -1.6923    3.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823   -2.6710    4.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352   -1.9621    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929   -3.0791    0.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807   -1.8157   -0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4681    2.8991   -4.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3838    4.2251   -3.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3577    3.2959   -2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720    1.2737   -2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508   -0.0939   -4.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955   -1.0839   -2.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3660   -2.2485   -3.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4894   -0.9060   -3.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4176   -2.2576   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5891   -0.9154   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7305   -2.8630   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9951   -3.7599   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6872   -1.6776   -4.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9255   -1.3744   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5578   -0.3862   -1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2483   -0.8424    1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7755    0.0057    4.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8447    1.2059    4.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4112    1.5810    2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9431    0.7294    0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2982   -1.2806    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359   -0.5433    3.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331    0.9088    0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890    0.9636    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    1.7539    2.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495   -0.3392    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2802    0.7155    3.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    1.4602    4.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2948    3.1092    3.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522    3.2691    2.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4950    2.1574    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8992    3.8002    1.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141    2.8615   -0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0989    3.2051   -0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793    1.8820   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8015   -1.1302   -1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4301    1.5637   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144   -1.6698   -2.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8351   -2.1987   -2.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6326   -0.7560   -2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1460    1.3796   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8326    1.9777   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8013   -3.6671    4.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0033   -2.4906   -1.5436 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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  5 22  1  0  0  0  0
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 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 26 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 21 16  1  0  0  0  0
 48 43  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  5 59  1  6  0  0  0
  6 60  1  0  0  0  0
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  7 62  1  0  0  0  0
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M  END

     RDKit          3D

103104  0  0  0  0  0  0  0  0999 V2000
   -5.8120    3.2120   -3.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    2.2430   -3.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935    1.7378   -2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1690    2.1722   -1.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    0.7598   -2.0647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4653   -0.4479   -2.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883   -1.2812   -3.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2024   -1.7464   -1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3459   -2.7168   -1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4443   -2.2772   -2.6303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4184   -2.5514   -3.9872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5625   -1.5835   -2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4906   -1.2920   -2.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2396    0.5743    1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0980   -0.0682    1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -1.2268    1.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4202    0.2940    2.3639 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3091    1.2857    2.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    2.5692    2.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4543    2.7101    1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0023    2.4358   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5379    1.2023   -0.6512 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193    1.0793   -0.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842    0.0819   -1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -0.9019   -1.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5645   -0.1425   -1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118033D          

103104  0  0  0  0            999 V2000
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 51 52  1  0  0  0  0
 26 53  1  0  0  0  0
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 53 55  1  0  0  0  0
 21 16  1  0  0  0  0
 48 43  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  5 59  1  6  0  0  0
  6 60  1  0  0  0  0
  6 61  1  0  0  0  0
  7 62  1  0  0  0  0
  7 63  1  0  0  0  0
  8 64  1  0  0  0  0
  8 65  1  0  0  0  0
  9 66  1  0  0  0  0
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 52100  1  0  0  0  0
 52101  1  0  0  0  0
 52102  1  0  0  0  0
 55103  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005569

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C(O[H])(C(=O)O[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H48N4O13/c1-54-35(47)29(17-9-11-23-41(52)33(45)21-19-27-13-5-3-6-14-27)39-31(43)25-38(51,37(49)50)26-32(44)40-30(36(48)55-2)18-10-12-24-42(53)34(46)22-20-28-15-7-4-8-16-28/h3-8,13-16,19-22,29-30,51-53H,9-12,17-18,23-26H2,1-2H3,(H,39,43)(H,40,44)(H,49,50)/b21-19+,22-20+/t29-,30-/m0/s1

> <INCHI_KEY>
PLSKKAXSAYSCJS-HTPZWQEUSA-N

> <FORMULA>
C38H48N4O13

> <MOLECULAR_WEIGHT>
768.817

> <EXACT_MASS>
768.321787622

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
79.9135722598851

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-{[(2S)-6-[(2E)-N-hydroxy-3-phenylprop-2-enamido]-1-methoxy-1-oxohexan-2-yl]carbamoyl}-2-({[(2S)-6-[(2E)-N-hydroxy-3-phenylprop-2-enamido]-1-methoxy-1-oxohexan-2-yl]carbamoyl}methyl)propanoic acid

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.9824549886666663

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.483272291153732

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5803665598549

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2327767358128368

> <JCHEM_POLAR_SURFACE_AREA>
249.40999999999997

> <JCHEM_REFRACTIVITY>
197.6305

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-{[(2S)-6-[(2E)-N-hydroxy-3-phenylprop-2-enamido]-1-methoxy-1-oxohexan-2-yl]carbamoyl}-2-({[(2S)-6-[(2E)-N-hydroxy-3-phenylprop-2-enamido]-1-methoxy-1-oxohexan-2-yl]carbamoyl}methyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103104  0  0  0  0  0  0  0  0999 V2000
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 52100  1  0
 52101  1  0
 52102  1  0
 55103  1  0
M  END

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      -5.812   3.212  -3.658  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.795   2.243  -3.527  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.494   1.738  -2.283  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.169   2.172  -1.290  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.470   0.760  -2.065  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.465  -0.448  -2.987  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.688  -1.281  -3.012  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.202  -1.746  -1.693  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.346  -2.717  -1.841  0.00  0.00           C+0
HETATM   10  N   UNK     0      -7.444  -2.277  -2.630  0.00  0.00           N+0
HETATM   11  O   UNK     0      -7.418  -2.551  -3.987  0.00  0.00           O+0
HETATM   12  C   UNK     0      -8.563  -1.583  -2.146  0.00  0.00           C+0
HETATM   13  O   UNK     0      -9.491  -1.292  -2.953  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.708  -1.179  -0.752  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.796  -0.557  -0.329  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.068  -0.108   1.008  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.180  -0.315   2.026  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.452   0.157   3.326  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.621   0.835   3.586  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.511   1.041   2.556  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.240   0.574   1.279  0.00  0.00           C+0
HETATM   22  N   UNK     0      -3.260   0.322  -0.714  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.908   0.055  -0.237  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.993   0.291  -1.082  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.614  -0.450   1.086  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.217  -0.861   1.352  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.094  -1.337   2.710  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.705   0.357   1.363  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.098  -0.068   1.598  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.444  -1.227   1.290  0.00  0.00           O+0
HETATM   31  N   UNK     0       3.047   0.811   2.176  0.00  0.00           N+0
HETATM   32  C   UNK     0       4.420   0.294   2.364  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.309   1.286   2.927  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.691   2.569   2.380  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.454   2.710   1.154  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.002   2.436  -0.189  0.00  0.00           C+0
HETATM   37  N   UNK     0       5.538   1.202  -0.651  0.00  0.00           N+0
HETATM   38  O   UNK     0       4.119   1.079  -0.655  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.184   0.082  -1.196  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.400  -0.902  -1.554  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.564  -0.143  -1.423  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.569   0.597  -1.165  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.966   0.218  -1.470  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.268  -0.970  -2.114  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.568  -1.275  -2.380  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.627  -0.445  -2.038  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.330   0.731  -1.403  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.002   1.047  -1.127  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.202  -0.736   3.502  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.133  -0.654   4.138  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.132  -1.692   3.792  0.00  0.00           O+0
HETATM   52  C   UNK     0       4.982  -2.671   4.811  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.235  -1.962   0.489  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.593  -3.079   0.971  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.281  -1.816  -0.869  0.00  0.00           O+0
HETATM   56  H   UNK     0      -6.468   2.899  -4.495  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.384   4.225  -3.857  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.358   3.296  -2.701  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.472   1.274  -2.346  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.251  -0.094  -4.026  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.595  -1.084  -2.694  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.366  -2.248  -3.542  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.489  -0.906  -3.694  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.418  -2.258  -1.128  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.589  -0.915  -1.062  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.731  -2.863  -0.759  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.995  -3.760  -2.078  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.687  -1.678  -4.416  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.926  -1.374  -0.045  0.00  0.00           H+0
HETATM   70  H   UNK     0     -10.558  -0.386  -1.111  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.248  -0.842   1.885  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.775   0.006   4.152  0.00  0.00           H+0
HETATM   73  H   UNK     0     -10.845   1.206   4.602  0.00  0.00           H+0
HETATM   74  H   UNK     0     -12.411   1.581   2.782  0.00  0.00           H+0
HETATM   75  H   UNK     0     -11.943   0.729   0.447  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.985   0.189  -0.001  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.855   0.368   1.834  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.298  -1.281   1.406  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.136  -0.543   3.298  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.633   0.909   0.417  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.389   0.964   2.239  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.759   1.754   2.434  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.750  -0.339   1.527  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.280   0.716   3.206  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.910   1.460   4.024  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.295   3.109   3.212  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.752   3.269   2.350  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.495   2.157   1.306  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.899   3.800   1.137  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.714   2.861  -0.989  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.099   3.205  -0.380  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.779   1.882  -1.145  0.00  0.00           H+0
HETATM   93  H   UNK     0       7.801  -1.130  -1.901  0.00  0.00           H+0
HETATM   94  H   UNK     0       8.430   1.564  -0.697  0.00  0.00           H+0
HETATM   95  H   UNK     0       9.514  -1.670  -2.424  0.00  0.00           H+0
HETATM   96  H   UNK     0      11.835  -2.199  -2.893  0.00  0.00           H+0
HETATM   97  H   UNK     0      13.633  -0.756  -2.280  0.00  0.00           H+0
HETATM   98  H   UNK     0      13.146   1.380  -1.134  0.00  0.00           H+0
HETATM   99  H   UNK     0      10.833   1.978  -0.624  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.801  -3.667   4.358  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.964  -2.740   5.326  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.221  -2.453   5.559  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.003  -2.491  -1.544  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   22   59                                             
CONECT    6    5    7   60   61                                             
CONECT    7    6    8   62   63                                             
CONECT    8    7    9   64   65                                             
CONECT    9    8   10   66   67                                             
CONECT   10    9   11   12                                                  
CONECT   11   10   68                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   69                                                  
CONECT   15   14   16   70                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   71                                                  
CONECT   18   17   19   72                                                  
CONECT   19   18   20   73                                                  
CONECT   20   19   21   74                                                  
CONECT   21   20   16   75                                                  
CONECT   22    5   23   76                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   77   78                                             
CONECT   26   25   27   28   53                                             
CONECT   27   26   79                                                       
CONECT   28   26   29   80   81                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   82                                                  
CONECT   32   31   33   49   83                                             
CONECT   33   32   34   84   85                                             
CONECT   34   33   35   86   87                                             
CONECT   35   34   36   88   89                                             
CONECT   36   35   37   90   91                                             
CONECT   37   36   38   39                                                  
CONECT   38   37   92                                                       
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   93                                                  
CONECT   42   41   43   94                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45   95                                                  
CONECT   45   44   46   96                                                  
CONECT   46   45   47   97                                                  
CONECT   47   46   48   98                                                  
CONECT   48   47   43   99                                                  
CONECT   49   32   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51  100  101  102                                             
CONECT   53   26   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53  103                                                       
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61    6                                                            
CONECT   62    7                                                            
CONECT   63    7                                                            
CONECT   64    8                                                            
CONECT   65    8                                                            
CONECT   66    9                                                            
CONECT   67    9                                                            
CONECT   68   11                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   17                                                            
CONECT   72   18                                                            
CONECT   73   19                                                            
CONECT   74   20                                                            
CONECT   75   21                                                            
CONECT   76   22                                                            
CONECT   77   25                                                            
CONECT   78   25                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   35                                                            
CONECT   90   36                                                            
CONECT   91   36                                                            
CONECT   92   38                                                            
CONECT   93   41                                                            
CONECT   94   42                                                            
CONECT   95   44                                                            
CONECT   96   45                                                            
CONECT   97   46                                                            
CONECT   98   47                                                            
CONECT   99   48                                                            
CONECT  100   52                                                            
CONECT  101   52                                                            
CONECT  102   52                                                            
CONECT  103   55                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  208    0
END

RDKit          3D

103104  0  0  0  0  0  0  0  0999 V2000
   -5.8120    3.2120   -3.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    2.2430   -3.5266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935    1.7378   -2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1690    2.1722   -1.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    0.7598   -2.0647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4653   -0.4479   -2.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883   -1.2812   -3.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2024   -1.7464   -1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3459   -2.7168   -1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4443   -2.2772   -2.6303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4184   -2.5514   -3.9872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5625   -1.5835   -2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4906   -1.2920   -2.9527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7083   -1.1789   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7964   -0.5568   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0676   -0.1084    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1797   -0.3146    2.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4516    0.1574    3.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6207    0.8354    3.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5113    1.0413    2.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2396    0.5743    1.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599    0.3215   -0.7135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    0.0548   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930    0.2910   -1.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137   -0.4500    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166   -0.8606    1.3520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0938   -1.3370    2.7098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    0.3568    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -0.0682    1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -1.2268    1.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469    0.8106    2.1760 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202    0.2940    2.3639 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3091    1.2857    2.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    2.5692    2.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4543    2.7101    1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0023    2.4358   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5379    1.2023   -0.6512 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193    1.0793   -0.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1842    0.0819   -1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -0.9019   -1.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5645   -0.1425   -1.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5690    0.5974   -1.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9657    0.2179   -1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2677   -0.9700   -2.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5675   -1.2748   -2.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6267   -0.4450   -2.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3304    0.7305   -1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0023    1.0473   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016   -0.7364    3.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -0.6536    4.1380 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316   -1.6923    3.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823   -2.6710    4.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352   -1.9621    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929   -3.0791    0.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807   -1.8157   -0.8693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4681    2.8991   -4.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3838    4.2251   -3.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3577    3.2959   -2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-Hydroxy-3-{[(2S)-6-[(2E)-N-hydroxy-3-phenylprop-2-enamido]-1-methoxy-1-oxohexan-2-yl]-C-hydroxycarbonimidoyl}-2-({[(2S)-6-[(2E)-N-hydroxy-3-phenylprop-2-enamido]-1-methoxy-1-oxohexan-2-yl]-C-hydroxycarbonimidoyl}methyl)propanoate	Generator

Chemical Formula

C₃₈H₄₈N₄O₁₃

Average Mass

768.8170 Da

Monoisotopic Mass

768.32179 Da

IUPAC Name

2-hydroxy-3-{[(2S)-6-[(2E)-N-hydroxy-3-phenylprop-2-enamido]-1-methoxy-1-oxohexan-2-yl]carbamoyl}-2-({[(2S)-6-[(2E)-N-hydroxy-3-phenylprop-2-enamido]-1-methoxy-1-oxohexan-2-yl]carbamoyl}methyl)propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@H](CCCCN(O)C(=O)\C=C\C1=CC=CC=C1)NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(=O)\C=C\C1=CC=CC=C1)C(=O)OC)C(O)=O

InChI Identifier

InChI=1S/C38H48N4O13/c1-54-35(47)29(17-9-11-23-41(52)33(45)21-19-27-13-5-3-6-14-27)39-31(43)25-38(51,37(49)50)26-32(44)40-30(36(48)55-2)18-10-12-24-42(53)34(46)22-20-28-15-7-4-8-16-28/h3-8,13-16,19-22,29-30,51-53H,9-12,17-18,23-26H2,1-2H3,(H,39,43)(H,40,44)(H,49,50)/b21-19+,22-20+/t29-,30-/m0/s1

InChI Key

PLSKKAXSAYSCJS-HTPZWQEUSA-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
Nannocystis	NPAtlas	1556005
Nannocystis exedens	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Nannocystis exedens Na e485	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	2.19	ALOGPS
logP	1.98	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	249.41 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	197.63 m³·mol⁻¹	ChemAxon
Polarizability	79.91 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA018624

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017222

Chemspider ID

9989351

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11814693

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jansen R, Sood S, Mohr KI, Kunze B, Irschik H, Stadler M, Muller R: Nannozinones and sorazinones, unprecedented pyrazinones from myxobacteria. J Nat Prod. 2014 Nov 26;77(11):2545-52. doi: 10.1021/np500632c. Epub 2014 Nov 14. [PubMed:25397992 ]
Guo H, Naser SA, Ghobrial G, Phanstiel O 4th: Synthesis and biological evaluation of new citrate-based siderophores as potential probes for the mechanism of iron uptake in mycobacteria. J Med Chem. 2002 May 9;45(10):2056-63. doi: 10.1021/jm0104522. [PubMed:11985473 ]

Showing NP-Card for Nannochelin A (NP0005569)

MOL for NP0005569 (Nannochelin A)

3D MOL for NP0005569 (Nannochelin A)

3D SDF for NP0005569 (Nannochelin A)

3D-SDF for NP0005569 (Nannochelin A)

PDB for NP0005569 (Nannochelin A)

3D PDB for NP0005569 (Nannochelin A)

SMILES for NP0005569 (Nannochelin A)

INCHI for NP0005569 (Nannochelin A)

Structure for NP0005569 (Nannochelin A)

3D Structure for NP0005569 (Nannochelin A)