NP-MRD: Showing NP-Card for Fimsbactin A (NP0011556)

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Record Information

Version

2.0

Created at

2021-01-05 21:12:18 UTC

Updated at

2021-07-15 17:09:16 UTC

NP-MRD ID

NP0011556

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fimsbactin A

Provided By

NPAtlas

Description

Fimsbactin A is found in Acinetobacter baumannii ATCC 17978. Fimsbactin A was first documented in 2013 (PMID: 23456955). Based on a literature review very few articles have been published on (2S)-3-(2,3-dihydroxybenzoyloxy)-2-({[(4S)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-N-[4-(N-hydroxyacetamido)butyl]propanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116573D          

 71 73  0  0  0  0            999 V2000
    9.9212   -3.2395   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8222   -2.2528   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1077   -1.0189   -0.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4806   -2.6782   -0.2506 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1840   -3.9814   -0.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166   -1.7101   -0.3293 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0691   -1.2935    1.0921 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9583   -0.2871    1.1542 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6713   -0.8271    0.5659 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6136    0.1520    0.6322 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202   -0.1698    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -1.3125   -0.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2767    1.7721    1.3213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7848    2.6890    1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2020   -3.2230    0.6816 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.9874   -3.9905    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 42  1  0  0  0  0
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 35 68  1  0  0  0  0
 36 69  1  0  0  0  0
 38 70  1  0  0  0  0
 40 71  1  0  0  0  0
M  END

     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
    9.9212   -3.2395   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 65  1  0
 30 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 38 70  1  0
 40 71  1  0
M  END


  Mrv1652306242116573D          

 71 73  0  0  0  0            999 V2000
    9.9212   -3.2395   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8222   -2.2528   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1077   -1.0189   -0.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4806   -2.6782   -0.2506 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1840   -3.9814   -0.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166   -1.7101   -0.3293 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0691   -1.2935    1.0921 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9583   -0.2871    1.1542 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6713   -0.8271    0.5659 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6136    0.1520    0.6322 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202   -0.1698    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -1.3125   -0.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654    0.8013    0.1932 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2767    1.7721    1.3213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7848    2.6890    1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    3.5894    0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255    3.5485   -0.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062    4.5050    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363    4.4032    1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0109    5.2222    1.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3736    6.1514    1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988    6.2943   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551    7.2281   -1.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935    5.4374   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    5.5919   -1.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    0.0440    0.3154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293   -1.0597    1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   -1.3845    1.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772   -1.8505    1.3160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2020   -3.2230    0.6816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5705   -3.4555    0.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561   -2.2345   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1220   -1.9263   -1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4428   -0.6044   -1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4294   -0.2418   -2.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1508   -1.2444   -2.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9033   -2.5712   -2.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6507   -3.5574   -3.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8785   -2.8873   -1.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6702   -4.2168   -1.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681   -1.2800    0.4337 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6278   -3.1244   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4814   -4.2561   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4786   -3.0268    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4483   -4.1742    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564   -0.7897   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -2.1341   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8521   -2.2011    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9780   -0.8352    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7856   -0.0691    2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929    0.6288    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207   -1.2071   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358   -1.6963    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480    1.0892    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440    1.3259   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    2.3187    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3110    1.2607    2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184    3.6638    2.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625    5.1220    2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2289    6.7745    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040    7.2659   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    5.1003   -1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958    0.3156   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117   -1.9298    2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874   -3.9905    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -3.2063   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352    0.1547   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5988    0.8112   -2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9305   -0.9555   -3.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4541   -4.5213   -3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0129   -4.6351   -0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 13 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  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 32 41  2  0  0  0  0
 24 18  1  0  0  0  0
 41 29  1  0  0  0  0
 39 33  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
 10 54  1  0  0  0  0
 13 55  1  6  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 23 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 29 64  1  1  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 34 67  1  0  0  0  0
 35 68  1  0  0  0  0
 36 69  1  0  0  0  0
 38 70  1  0  0  0  0
 40 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011556

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N=C(OC1([H])[H])C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])OC(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H30N4O11/c1-14(31)30(39)11-3-2-10-27-23(36)17(13-41-26(38)16-7-5-9-20(33)22(16)35)28-24(37)18-12-40-25(29-18)15-6-4-8-19(32)21(15)34/h4-9,17-18,32-35,39H,2-3,10-13H2,1H3,(H,27,36)(H,28,37)/t17-,18-/m0/s1

> <INCHI_KEY>
GUYAPGULLNBOCI-ROUUACIJSA-N

> <FORMULA>
C26H30N4O11

> <MOLECULAR_WEIGHT>
574.543

> <EXACT_MASS>
574.191107802

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
57.38209335135171

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(4S)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}-2-{[4-(N-hydroxyacetamido)butyl]carbamoyl}ethyl 2,3-dihydroxybenzoate

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.5087548720000008

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.986044808039864

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.288970050877918

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5261553620138715

> <JCHEM_POLAR_SURFACE_AREA>
227.55

> <JCHEM_REFRACTIVITY>
141.1407

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(4S)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}-2-{[4-(N-hydroxyacetamido)butyl]carbamoyl}ethyl 2,3-dihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
    9.9212   -3.2395   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8222   -2.2528   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1077   -1.0189   -0.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4806   -2.6782   -0.2506 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1840   -3.9814   -0.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166   -1.7101   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691   -1.2935    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583   -0.2871    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -0.8271    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136    0.1520    0.6322 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202   -0.1698    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -1.3125   -0.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654    0.8013    0.1932 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2767    1.7721    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848    2.6890    1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    3.5894    0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255    3.5485   -0.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062    4.5050    0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363    4.4032    1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0109    5.2222    1.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3736    6.1514    1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988    6.2943   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551    7.2281   -1.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935    5.4374   -0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251    5.5919   -1.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534    0.0440    0.3154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293   -1.0597    1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255   -1.3845    1.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772   -1.8505    1.3160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2020   -3.2230    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5705   -3.4555    0.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561   -2.2345   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1220   -1.9263   -1.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4428   -0.6044   -1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4294   -0.2418   -2.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1508   -1.2444   -2.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9033   -2.5712   -2.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6507   -3.5574   -3.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8785   -2.8873   -1.7278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6702   -4.2168   -1.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3681   -1.2800    0.4337 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6278   -3.1244   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4814   -4.2561   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4786   -3.0268    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4483   -4.1742    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564   -0.7897   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -2.1341   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8521   -2.2011    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9780   -0.8352    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7856   -0.0691    2.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929    0.6288    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207   -1.2071   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358   -1.6963    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480    1.0892    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440    1.3259   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    2.3187    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3110    1.2607    2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184    3.6638    2.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625    5.1220    2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2289    6.7745    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040    7.2659   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    5.1003   -1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958    0.3156   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117   -1.9298    2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874   -3.9905    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -3.2063   -0.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352    0.1547   -0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5988    0.8112   -2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9305   -0.9555   -3.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4541   -4.5213   -3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0129   -4.6351   -0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
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 24 25  1  0
 13 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 32 41  2  0
 24 18  1  0
 41 29  1  0
 39 33  1  0
  1 42  1  0
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  6 46  1  0
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  8 50  1  0
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  9 53  1  0
 10 54  1  0
 13 55  1  6
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 14 57  1  0
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 21 60  1  0
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 29 64  1  1
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 34 67  1  0
 35 68  1  0
 36 69  1  0
 38 70  1  0
 40 71  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  C   UNK     0       9.921  -3.240  -0.191  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.822  -2.253  -0.275  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.108  -1.019  -0.369  0.00  0.00           O+0
HETATM    4  N   UNK     0       7.481  -2.678  -0.251  0.00  0.00           N+0
HETATM    5  O   UNK     0       7.184  -3.981  -0.152  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.417  -1.710  -0.329  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.069  -1.294   1.092  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.958  -0.287   1.154  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.671  -0.827   0.566  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.614   0.152   0.632  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.320  -0.170   0.155  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.119  -1.313  -0.320  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.165   0.801   0.193  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.277   1.772   1.321  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.785   2.689   1.403  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.067   3.589   0.386  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.326   3.549  -0.606  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.206   4.505   0.564  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.936   4.403   1.758  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.011   5.222   1.988  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.374   6.151   1.038  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.699   6.294  -0.142  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.055   7.228  -1.109  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.594   5.437  -0.355  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.925   5.592  -1.544  0.00  0.00           O+0
HETATM   26  N   UNK     0      -1.053   0.044   0.315  0.00  0.00           N+0
HETATM   27  C   UNK     0      -1.129  -1.060   1.183  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.126  -1.385   1.861  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.377  -1.851   1.316  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.202  -3.223   0.682  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.571  -3.455   0.294  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.056  -2.235  -0.155  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.122  -1.926  -1.099  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.443  -0.604  -1.419  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.429  -0.242  -2.289  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.151  -1.244  -2.886  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.903  -2.571  -2.629  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.651  -3.557  -3.249  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.878  -2.887  -1.728  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.670  -4.217  -1.505  0.00  0.00           O+0
HETATM   41  N   UNK     0      -3.368  -1.280   0.434  0.00  0.00           N+0
HETATM   42  H   UNK     0      10.628  -3.124  -1.047  0.00  0.00           H+0
HETATM   43  H   UNK     0       9.481  -4.256  -0.158  0.00  0.00           H+0
HETATM   44  H   UNK     0      10.479  -3.027   0.766  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.448  -4.174   0.494  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.756  -0.790  -0.882  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.575  -2.134  -0.880  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.852  -2.201   1.710  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.978  -0.835   1.523  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.786  -0.069   2.230  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.293   0.629   0.643  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.821  -1.207  -0.468  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.336  -1.696   1.164  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.848   1.089   1.039  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.144   1.326  -0.801  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.269   2.319   1.290  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.311   1.261   2.320  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.618   3.664   2.473  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.563   5.122   2.925  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.229   6.774   1.266  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.504   7.266  -1.950  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.153   5.100  -1.860  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.896   0.316  -0.247  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.712  -1.930   2.369  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.987  -3.990   1.444  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.531  -3.206  -0.175  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.835   0.155  -0.914  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.599   0.811  -2.469  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.931  -0.956  -3.573  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.454  -4.521  -3.047  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.013  -4.635  -0.918  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4   45                                                       
CONECT    6    4    7   46   47                                             
CONECT    7    6    8   48   49                                             
CONECT    8    7    9   50   51                                             
CONECT    9    8   10   52   53                                             
CONECT   10    9   11   54                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   26   55                                             
CONECT   14   13   15   56   57                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   24                                                  
CONECT   19   18   20   58                                                  
CONECT   20   19   21   59                                                  
CONECT   21   20   22   60                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   61                                                       
CONECT   24   22   25   18                                                  
CONECT   25   24   62                                                       
CONECT   26   13   27   63                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   41   64                                             
CONECT   30   29   31   65   66                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   35   67                                                  
CONECT   35   34   36   68                                                  
CONECT   36   35   37   69                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   70                                                       
CONECT   39   37   40   33                                                  
CONECT   40   39   71                                                       
CONECT   41   32   29                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   13                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   23                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
CONECT   67   34                                                            
CONECT   68   35                                                            
CONECT   69   36                                                            
CONECT   70   38                                                            
CONECT   71   40                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  146    0
END

RDKit          3D

71 73  0  0  0  0  0  0  0  0999 V2000
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    8.8222   -2.2528   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1077   -1.0189   -0.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4166   -1.7101   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691   -1.2935    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583   -0.2871    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713   -0.8271    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136    0.1520    0.6322 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202   -0.1698    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -1.3125   -0.3198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1654    0.8013    0.1932 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2767    1.7721    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848    2.6890    1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9363    4.4032    1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0109    5.2222    1.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0551    7.2281   -1.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6702   -4.2168   -1.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6278   -3.1244   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4814   -4.2561   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4786   -3.0268    0.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4483   -4.1742    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564   -0.7897   -0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -2.1341   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8521   -2.2011    1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8480    1.0892    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440    1.3259   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    2.3187    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3110    1.2607    2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184    3.6638    2.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625    5.1220    2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5040    7.2659   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0129   -4.6351   -0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-3-(2,3-Dihydroxybenzoyloxy)-2-({[(4S)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl](hydroxy)methylidene}amino)-N-[4-(N-hydroxyacetamido)butyl]propanimidate	Generator

Chemical Formula

C₂₆H₃₀N₄O₁₁

Average Mass

574.5430 Da

Monoisotopic Mass

574.19111 Da

IUPAC Name

(2S)-2-{[(4S)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}-2-{[4-(N-hydroxyacetamido)butyl]carbamoyl}ethyl 2,3-dihydroxybenzoate

Traditional Name

(2S)-2-{[(4S)-2-(2,3-dihydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}-2-{[4-(N-hydroxyacetamido)butyl]carbamoyl}ethyl 2,3-dihydroxybenzoate

CAS Registry Number

Not Available

SMILES

CC(=O)N(O)CCCCNC(=O)[C@H](COC(=O)C1=C(O)C(O)=CC=C1)NC(=O)[C@@H]1COC(=N1)C1=C(O)C(O)=CC=C1

InChI Identifier

InChI=1S/C26H30N4O11/c1-14(31)30(39)11-3-2-10-27-23(36)17(13-41-26(38)16-7-5-9-20(33)22(16)35)28-24(37)18-12-40-25(29-18)15-6-4-8-19(32)21(15)34/h4-9,17-18,32-35,39H,2-3,10-13H2,1H3,(H,27,36)(H,28,37)/t17-,18-/m0/s1

InChI Key

GUYAPGULLNBOCI-ROUUACIJSA-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
Acinetobacter baumannii ATCC 17978	NPAtlas	23456955

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	1.06	ALOGPS
logP	1.51	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.29	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	227.55 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	141.14 m³·mol⁻¹	ChemAxon
Polarizability	57.38 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

NPA007176

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440182

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585112

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Proschak A, Lubuta P, Grun P, Lohr F, Wilharm G, De Berardinis V, Bode HB: Structure and biosynthesis of fimsbactins A-F, siderophores from Acinetobacter baumannii and Acinetobacter baylyi. Chembiochem. 2013 Mar 18;14(5):633-8. doi: 10.1002/cbic.201200764. Epub 2013 Mar 1. [PubMed:23456955 ]

Showing NP-Card for Fimsbactin A (NP0011556)

MOL for NP0011556 (Fimsbactin A)

3D MOL for NP0011556 (Fimsbactin A)

3D SDF for NP0011556 (Fimsbactin A)

3D-SDF for NP0011556 (Fimsbactin A)

PDB for NP0011556 (Fimsbactin A)

3D PDB for NP0011556 (Fimsbactin A)

SMILES for NP0011556 (Fimsbactin A)

INCHI for NP0011556 (Fimsbactin A)

Structure for NP0011556 (Fimsbactin A)

3D Structure for NP0011556 (Fimsbactin A)