NP-MRD: Showing NP-Card for ferribactin (NP0339899)

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Record Information

Version

2.0

Created at

2024-09-12 00:07:04 UTC

Updated at

2024-09-12 00:07:04 UTC

NP-MRD ID

NP0339899

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ferribactin

Description

ferribactin was first documented in 2012 (PMID: 22172280). Based on a literature review a significant number of articles have been published on ferribactin (PMID: 39224222) (PMID: 35764171) (PMID: 35084507) (PMID: 31899238) (PMID: 30386787) (PMID: 30030378).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272302392D          

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M  END


  Mrv2104 05272302392D          

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   19.1886   -8.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4949   -9.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3114   -9.8411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6176  -10.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7403  -11.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5569  -11.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6796  -12.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3527  -13.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0672  -10.9607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1073  -11.2554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9845  -10.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1680  -10.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6576  -10.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8411  -10.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5349  -10.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0452   -9.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3721   -8.8393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7390   -8.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3308   -5.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2080   -4.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0246   -4.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5349   -4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3514   -4.3607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5556   -2.9464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6783   -3.8304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5956    2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1060    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9018    1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9832    4.0661    0.0000 O   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
  2  4  1  0  0  0  0
  4  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  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  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  4 28  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 37 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
 68 72  1  0  0  0  0
 65 73  2  0  0  0  0
 63 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  2  0  0  0  0
 80 81  1  0  0  0  0
 75 81  2  0  0  0  0
 62 82  2  0  0  0  0
 58 82  1  0  0  0  0
 57 83  2  0  0  0  0
 52 84  2  0  0  0  0
 50 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  2  0  0  0  0
 89 91  1  0  0  0  0
  7 92  1  0  0  0  0
 92 93  1  0  0  0  0
 92 94  1  0  0  0  0
  6 95  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339899

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C1NC(=O)C(NC(=O)C(CCCN(O)C=O)NC(=O)C(CCCCNC1=O)NC(=O)C(CCCN(O)C=O)NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C(CO)NC(=O)C1CCNC(=N1)C(CC1=CC=C(O)C=C1)NC(=O)CCC(N)C(O)=O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1/C56H90N18O21/c1-29(79)43-53(90)61-19-4-3-8-34(46(83)66-37(11-7-23-74(95)28-78)50(87)71-44(30(2)80)54(91)72-43)65-47(84)36(10-6-22-73(94)27-77)68-52(89)40(25-75)69-48(85)35(9-5-20-62-56(58)59)67-51(88)41(26-76)70-49(86)38-18-21-60-45(64-38)39(24-31-12-14-32(81)15-13-31)63-42(82)17-16-33(57)55(92)93/h12-15,27-30,33-41,43-44,75-76,79-81,94-95H,3-11,16-26,57H2,1-2H3,(H,60,64)(H,61,90)(H,63,82)(H,65,84)(H,66,83)(H,67,88)(H,68,89)(H,69,85)(H,70,86)(H,71,87)(H,72,91)(H,92,93)(H4,58,59,62)

> <INCHI_KEY>
XXKMKYGWXRCAHF-UHFFFAOYNA-N

> <FORMULA>
C56H90N18O21

> <MOLECULAR_WEIGHT>
1351.441

> <EXACT_MASS>
1350.65279199

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
185

> <JCHEM_AVERAGE_POLARIZABILITY>
135.31002855229028

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
23

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(1-{4-[(1-{[1-({1-[(1-{[3,6-bis(1-hydroxyethyl)-9-[3-(N-hydroxyformamido)propyl]-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohexadecan-12-yl]carbamoyl}-4-(N-hydroxyformamido)butyl)carbamoyl]-2-hydroxyethyl}carbamoyl)-4-carbamimidamidobutyl]carbamoyl}-2-hydroxyethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl}-2-(4-hydroxyphenyl)ethyl)carbamoyl]butanoic acid

> <JCHEM_LOGP>
-14.409310252329414

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
8.234265338258112

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.850983891219626

> <JCHEM_PKA_STRONGEST_BASIC>
11.877198992259897

> <JCHEM_POLAR_SURFACE_AREA>
622.8399999999999

> <JCHEM_REFRACTIVITY>
337.3719000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[(1-{4-[(1-{[1-({1-[(1-{[3,6-bis(1-hydroxyethyl)-9-[3-(N-hydroxyformamido)propyl]-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohexadecan-12-yl]carbamoyl}-4-(N-hydroxyformamido)butyl)carbamoyl]-2-hydroxyethyl}carbamoyl)-4-carbamimidamidobutyl]carbamoyl}-2-hydroxyethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl}-2-(4-hydroxyphenyl)ethyl)carbamoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      23.054   8.030   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.101   6.820   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      20.577   7.040   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      22.673   5.390   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      23.625   6.600   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      25.149   6.380   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.721   4.950   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      24.768   3.740   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      25.340   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      26.864   2.090   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      24.387   1.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.911   0.880   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.483  -0.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.007  -0.770   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      28.579  -2.200   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      30.103  -2.420   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      30.675  -3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      27.626  -3.410   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      24.959  -0.330   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      24.578  -2.970   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      22.482  -1.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.910   0.110   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.386   0.330   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.815   1.760   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.767   2.970   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      20.196   4.400   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      21.148   5.610   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      19.845   6.431   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      21.529  -2.530   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      22.101  -3.960   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      23.625  -4.180   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      21.148  -5.170   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.624  -4.950   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.672  -6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.147  -5.940   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      16.195  -7.150   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.718  -8.140   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      16.766  -8.580   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      21.720  -6.600   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      23.244  -6.820   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      24.197  -5.610   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      23.816  -8.250   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      22.863  -9.460   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      23.435 -10.890   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0      25.340  -8.470   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      25.911  -9.900   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      24.959 -11.110   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      27.436 -10.120   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      28.007 -11.550   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      29.531 -11.770   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      30.103 -13.200   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      29.150 -14.410   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      29.722 -15.840   0.000  0.00  0.00           O+0
HETATM   56  N   UNK     0      31.627 -13.420   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      32.199 -14.850   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      33.723 -15.070   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      34.676 -13.860   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      36.200 -14.080   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      36.771 -15.510   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      35.819 -16.720   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      36.390 -18.150   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0      37.915 -18.370   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0      38.486 -19.800   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      40.010 -20.020   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      40.582 -21.450   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      42.106 -21.670   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      42.678 -23.100   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      44.202 -23.320   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      41.725 -24.310   0.000  0.00  0.00           O+0
HETATM   72  N   UNK     0      43.059 -20.460   0.000  0.00  0.00           N+0
HETATM   73  O   UNK     0      37.534 -21.010   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      35.438 -19.360   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      33.914 -19.140   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      32.961 -20.350   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      31.437 -20.130   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      30.865 -18.700   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      29.341 -18.480   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      31.818 -17.490   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      33.342 -17.710   0.000  0.00  0.00           C+0
HETATM   82  N   UNK     0      34.295 -16.500   0.000  0.00  0.00           N+0
HETATM   83  O   UNK     0      31.246 -16.060   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      30.484 -10.560   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      28.388  -8.910   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      29.913  -9.130   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      30.865  -7.920   0.000  0.00  0.00           C+0
HETATM   88  N   UNK     0      32.389  -8.140   0.000  0.00  0.00           N+0
HETATM   89  C   UNK     0      33.342  -6.930   0.000  0.00  0.00           C+0
HETATM   90  N   UNK     0      32.770  -5.500   0.000  0.00  0.00           N+0
HETATM   91  N   UNK     0      34.866  -7.150   0.000  0.00  0.00           N+0
HETATM   92  C   UNK     0      27.245   4.730   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      28.198   5.940   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0      27.817   3.300   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      26.102   7.590   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   95                                                  
CONECT    7    6    8   92                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15                                                            
CONECT   19   11   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29    4                                                  
CONECT   29   28                                                            
CONECT   30   22   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37                                                            
CONECT   41   33   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   85                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   84                                                  
CONECT   53   52   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   53   57                                                       
CONECT   57   56   58   83                                                  
CONECT   58   57   59   82                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   82                                                  
CONECT   63   62   64   74                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   73                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69   72                                                  
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   68                                                            
CONECT   73   65                                                            
CONECT   74   63   75                                                       
CONECT   75   74   76   81                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81                                                       
CONECT   81   80   75                                                       
CONECT   82   62   58                                                       
CONECT   83   57                                                            
CONECT   84   52                                                            
CONECT   85   50   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89                                                            
CONECT   92    7   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92                                                            
CONECT   95    6                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  194    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₉₀N₁₈O₂₁

Average Mass

1351.4410 Da

Monoisotopic Mass

1350.65279 Da

IUPAC Name

2-amino-4-[(1-{4-[(1-{[1-({1-[(1-{[3,6-bis(1-hydroxyethyl)-9-[3-(N-hydroxyformamido)propyl]-2,5,8,11-tetraoxo-1,4,7,10-tetraazacyclohexadecan-12-yl]carbamoyl}-4-(N-hydroxyformamido)butyl)carbamoyl]-2-hydroxyethyl}carbamoyl)-4-carbamimidamidobutyl]carbamoyl}-2-hydroxyethyl)carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl}-2-(4-hydroxyphenyl)ethyl)carbamoyl]butanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(O)C1NC(=O)C(NC(=O)C(CCCN(O)C=O)NC(=O)C(CCCCNC1=O)NC(=O)C(CCCN(O)C=O)NC(=O)C(CO)NC(=O)C(CCCNC(N)=N)NC(=O)C(CO)NC(=O)C1CCNC(=N1)C(CC1=CC=C(O)C=C1)NC(=O)CCC(N)C(O)=O)C(C)O

InChI Identifier

InChI=1/C56H90N18O21/c1-29(79)43-53(90)61-19-4-3-8-34(46(83)66-37(11-7-23-74(95)28-78)50(87)71-44(30(2)80)54(91)72-43)65-47(84)36(10-6-22-73(94)27-77)68-52(89)40(25-75)69-48(85)35(9-5-20-62-56(58)59)67-51(88)41(26-76)70-49(86)38-18-21-60-45(64-38)39(24-31-12-14-32(81)15-13-31)63-42(82)17-16-33(57)55(92)93/h12-15,27-30,33-41,43-44,75-76,79-81,94-95H,3-11,16-26,57H2,1-2H3,(H,60,64)(H,61,90)(H,63,82)(H,65,84)(H,66,83)(H,67,88)(H,68,89)(H,69,85)(H,70,86)(H,71,87)(H,72,91)(H,92,93)(H4,58,59,62)

InChI Key

XXKMKYGWXRCAHF-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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	-14	ChemAxon
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	11.88	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	23	ChemAxon
Polar Surface Area	622.84 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	337.37 m³·mol⁻¹	ChemAxon
Polarizability	135.31 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Grana-Miraglia L, Geney Higuita JL, Salazar JC, Guaya Iniguez D, Alcolado Leon C, Garcia-Angulo VA: Total substitution and partial modification of the set of non-ribosomal peptide synthetases clusters lead to pyoverdine diversity in the Pseudomonas fluorescens complex. Front Microbiol. 2024 Aug 19;15:1421749. doi: 10.3389/fmicb.2024.1421749. eCollection 2024. [PubMed:39224222 ]
Sugue MF, Burdur AN, Ringel MT, Drager G, Bruser T: PvdM of fluorescent pseudomonads is required for the oxidation of ferribactin by PvdP in periplasmic pyoverdine maturation. J Biol Chem. 2022 Aug;298(8):102201. doi: 10.1016/j.jbc.2022.102201. Epub 2022 Jun 25. [PubMed:35764171 ]
Rehm K, Vollenweider V, Kummerli R, Bigler L: A comprehensive method to elucidate pyoverdines produced by fluorescent Pseudomonas spp. by UHPLC-HR-MS/MS. Anal Bioanal Chem. 2022 Mar;414(8):2671-2685. doi: 10.1007/s00216-022-03907-w. Epub 2022 Jan 27. [PubMed:35084507 ]
Wibowo JP, Batista FA, van Oosterwijk N, Groves MR, Dekker FJ, Quax WJ: A novel mechanism of inhibition by phenylthiourea on PvdP, a tyrosinase synthesizing pyoverdine of Pseudomonas aeruginosa. Int J Biol Macromol. 2020 Mar 1;146:212-221. doi: 10.1016/j.ijbiomac.2019.12.252. Epub 2019 Dec 30. [PubMed:31899238 ]
Ringel MT, Bruser T: The biosynthesis of pyoverdines. Microb Cell. 2018 Aug 28;5(10):424-437. doi: 10.15698/mic2018.10.649. [PubMed:30386787 ]
Poppe J, Reichelt J, Blankenfeldt W: Pseudomonas aeruginosa pyoverdine maturation enzyme PvdP has a noncanonical domain architecture and affords insight into a new subclass of tyrosinases. J Biol Chem. 2018 Sep 21;293(38):14926-14936. doi: 10.1074/jbc.RA118.002560. Epub 2018 Jul 20. [PubMed:30030378 ]
Ringel MT, Drager G, Bruser T: PvdO is required for the oxidation of dihydropyoverdine as the last step of fluorophore formation in Pseudomonas fluorescens. J Biol Chem. 2018 Feb 16;293(7):2330-2341. doi: 10.1074/jbc.RA117.000121. Epub 2017 Dec 5. [PubMed:29208656 ]
Ringel MT, Drager G, Bruser T: The periplasmic transaminase PtaA of Pseudomonas fluorescens converts the glutamic acid residue at the pyoverdine fluorophore to alpha-ketoglutaric acid. J Biol Chem. 2017 Nov 10;292(45):18660-18671. doi: 10.1074/jbc.M117.812545. Epub 2017 Sep 14. [PubMed:28912270 ]
Nadal-Jimenez P, Koch G, Reis CR, Muntendam R, Raj H, Jeronimus-Stratingh CM, Cool RH, Quax WJ: PvdP is a tyrosinase that drives maturation of the pyoverdine chromophore in Pseudomonas aeruginosa. J Bacteriol. 2014 Jul;196(14):2681-90. doi: 10.1128/JB.01376-13. Epub 2014 May 9. [PubMed:24816606 ]
Hannauer M, Schafer M, Hoegy F, Gizzi P, Wehrung P, Mislin GL, Budzikiewicz H, Schalk IJ: Biosynthesis of the pyoverdine siderophore of Pseudomonas aeruginosa involves precursors with a myristic or a myristoleic acid chain. FEBS Lett. 2012 Jan 2;586(1):96-101. doi: 10.1016/j.febslet.2011.12.004. Epub 2011 Dec 9. [PubMed:22172280 ]

Showing NP-Card for ferribactin (NP0339899)

MOL for NP0339899 (ferribactin)

3D MOL for NP0339899 (ferribactin)

3D SDF for NP0339899 (ferribactin)

3D-SDF for NP0339899 (ferribactin)

PDB for NP0339899 (ferribactin)

3D PDB for NP0339899 (ferribactin)

SMILES for NP0339899 (ferribactin)

INCHI for NP0339899 (ferribactin)

Structure for NP0339899 (ferribactin)

3D Structure for NP0339899 (ferribactin)