Np mrd loader

Showing NP-Card for Turnerbactin (NP0012184)

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Record Information
Version2.0
Created at2021-01-05 21:38:37 UTC
Updated at2021-07-15 17:11:05 UTC
NP-MRD IDNP0012184
Secondary Accession NumbersNone
Natural Product Identification
Common NameTurnerbactin
Provided ByNPAtlasNPAtlas Logo
Description Turnerbactin is found in Teredinibacter turnerae and Teredinibacter turnerae T7901. Turnerbactin was first documented in 2013 (PMID: 24146831). Based on a literature review a small amount of articles have been published on Turnerbactin (PMID: 31388354) (PMID: 28528782) (PMID: 25883290).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0012184 (Turnerbactin)


  Mrv1652307012121583D          

132134  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0012184 (Turnerbactin)

     RDKit          3D

132134  0  0  0  0  0  0  0  0999 V2000
   -0.6067    9.5232    4.2962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648    9.6238    3.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255    8.2578    2.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989    7.3325    3.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0012184 (Turnerbactin)


  Mrv1652307012121583D          

132134  0  0  0  0            999 V2000
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    0.8774   -4.2709    1.2722 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3374   -5.6044    1.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -3.6610    0.8396 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902   -3.5070   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648   -3.3396   -1.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6397   -3.4693   -0.1074 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4445   -2.8764    0.9445 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3353   -3.5207    2.2849 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746   -2.8466    3.2898 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8987   -1.4402    3.4060 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.9699   -2.9906   -1.4813 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838   -3.8640   -2.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346   -5.0798   -2.3944 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7975   -1.7312   -5.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6705   -2.6119   -6.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2906   -3.8899   -6.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1485   -4.7802   -7.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0350   -4.3210   -4.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6546   -5.6509   -4.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886   -0.4007   -1.3197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942   -1.5884   -1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9755   -2.6299   -0.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937   -1.4715   -2.4403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3283   -0.5163   -1.8680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5868   -0.1687   -2.5715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3133    0.9105   -1.7207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5487    1.2879   -2.3295 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8651   -2.7125   -2.9337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259   -3.5692   -3.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154   -3.1581   -3.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039   -4.8182   -4.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4064   -5.5126   -5.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6615   -6.7048   -5.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9231   -7.2416   -5.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9433   -6.6167   -4.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1959   -7.2149   -4.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -5.4189   -4.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6400   -4.7925   -3.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    5.3498    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306    6.5043   -0.4841 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055    4.6646   -0.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966   10.4325    4.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686    8.8785    5.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4569   10.0874    3.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208   10.3347    2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    7.8709    2.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586    8.3875    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    7.0736    4.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824    7.7417    3.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225    6.4030    1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413    6.0726    3.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721    2.5978    3.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    0.3551    3.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095   -0.8974    5.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7193   -0.7560    7.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9305    2.4208    7.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184    6.5162    0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    4.5466    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2396    3.5525    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083    3.9011   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9370    0.0880   -2.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    0.2226   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168   -4.1198   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9248   -3.7833    2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -5.9824    2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419   -3.7861    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252   -4.5978   -0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5294   -2.9518    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2948   -1.7725    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6558   -4.5903    2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464   -3.5011    2.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3379   -2.9489    2.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246   -3.3073    4.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8675   -1.3180    3.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2243   -0.8591    2.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599   -2.0280   -1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628   -1.4173   -3.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0946   -0.7291   -5.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3273   -4.5146   -8.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0012184

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H59N9O19/c46-16-4-10-25(49-37(62)22-7-1-13-31(56)34(22)59)40(65)52-28(19-55)44(70)73-21-30(54-42(67)27(12-6-18-48)51-39(64)24-9-3-15-33(58)36(24)61)45(71)72-20-29(43(68)69)53-41(66)26(11-5-17-47)50-38(63)23-8-2-14-32(57)35(23)60/h1-3,7-9,13-15,25-30,55-61H,4-6,10-12,16-21,46-48H2,(H,49,62)(H,50,63)(H,51,64)(H,52,65)(H,53,66)(H,54,67)(H,68,69)/t25-,26-,27-,28-,29-,30-/m0/s1

> <INCHI_KEY>
OJOBFUKLEWNEOR-WPMUBMLPSA-N

> <FORMULA>
C45H59N9O19

> <MOLECULAR_WEIGHT>
1030.011

> <EXACT_MASS>
1029.392720716

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
104.30384475691363

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-5-amino-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-{[(2S)-2-[(2S)-5-amino-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-{[(2S)-2-[(2S)-5-amino-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-hydroxypropanoyl]oxy}propanoyl]oxy}propanoic acid

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-7.216231893282167

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
7.856187553313387

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7277887561136303

> <JCHEM_PKA_STRONGEST_BASIC>
11.923489790430597

> <JCHEM_POLAR_SURFACE_AREA>
484.16999999999996

> <JCHEM_REFRACTIVITY>
251.39270000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-5-amino-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-{[(2S)-2-[(2S)-5-amino-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-{[(2S)-2-[(2S)-5-amino-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-hydroxypropanoyl]oxy}propanoyl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0012184 (Turnerbactin)

     RDKit          3D

132134  0  0  0  0  0  0  0  0999 V2000
   -0.6067    9.5232    4.2962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648    9.6238    3.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255    8.2578    2.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989    7.3325    3.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423    6.0079    2.6690 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0012184 (Turnerbactin)

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  N   UNK     0      -0.607   9.523   4.296  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.465   9.624   3.148  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.726   8.258   2.490  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.399   7.332   3.453  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.742   6.008   2.669  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.401   5.126   3.534  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.041   4.282   4.367  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.090   4.658   5.033  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.709   2.876   4.677  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.763   2.198   3.999  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.503   0.851   4.268  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.196   0.160   5.228  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.170   0.847   5.925  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.912   0.187   6.917  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.407   2.171   5.646  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.391   2.871   6.355  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.467   5.495   2.190  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.984   4.556   2.949  0.00  0.00           O+0
HETATM   19  N   UNK     0      -0.698   5.817   1.050  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.489   4.819   0.918  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.256   3.644   0.357  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.383   2.412   0.254  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.458   1.439  -0.252  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.654   1.982  -0.543  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.374   0.027  -0.545  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.940  -0.276  -1.282  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.071  -1.706  -1.232  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.522  -2.187   0.006  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.760  -1.377   0.918  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.752  -3.638   0.287  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.877  -4.271   1.272  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.337  -5.604   1.471  0.00  0.00           O+0
HETATM   33  N   UNK     0       3.155  -3.661   0.840  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.190  -3.507  -0.068  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.665  -3.340  -1.314  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.640  -3.469  -0.107  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.444  -2.876   0.945  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.335  -3.521   2.285  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.275  -2.847   3.290  0.00  0.00           C+0
HETATM   40  N   UNK     0       6.899  -1.440   3.406  0.00  0.00           N+0
HETATM   41  N   UNK     0       5.970  -2.991  -1.481  0.00  0.00           N+0
HETATM   42  C   UNK     0       5.884  -3.864  -2.581  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.535  -5.080  -2.394  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.158  -3.463  -3.947  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.539  -2.164  -4.195  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.798  -1.731  -5.501  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.670  -2.612  -6.568  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.291  -3.890  -6.294  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.149  -4.780  -7.351  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.035  -4.321  -4.990  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.655  -5.651  -4.835  0.00  0.00           O+0
HETATM   52  N   UNK     0      -1.489  -0.401  -1.320  0.00  0.00           N+0
HETATM   53  C   UNK     0      -2.194  -1.588  -1.448  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.976  -2.630  -0.900  0.00  0.00           O+0
HETATM   55  C   UNK     0      -3.394  -1.472  -2.440  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.328  -0.516  -1.868  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.587  -0.169  -2.571  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.313   0.911  -1.721  0.00  0.00           C+0
HETATM   59  N   UNK     0      -7.549   1.288  -2.329  0.00  0.00           N+0
HETATM   60  N   UNK     0      -3.865  -2.712  -2.934  0.00  0.00           N+0
HETATM   61  C   UNK     0      -3.026  -3.569  -3.709  0.00  0.00           C+0
HETATM   62  O   UNK     0      -1.815  -3.158  -3.888  0.00  0.00           O+0
HETATM   63  C   UNK     0      -3.404  -4.818  -4.305  0.00  0.00           C+0
HETATM   64  C   UNK     0      -2.406  -5.513  -5.031  0.00  0.00           C+0
HETATM   65  C   UNK     0      -2.662  -6.705  -5.659  0.00  0.00           C+0
HETATM   66  C   UNK     0      -3.923  -7.242  -5.580  0.00  0.00           C+0
HETATM   67  C   UNK     0      -4.943  -6.617  -4.888  0.00  0.00           C+0
HETATM   68  O   UNK     0      -6.196  -7.215  -4.843  0.00  0.00           O+0
HETATM   69  C   UNK     0      -4.644  -5.419  -4.272  0.00  0.00           C+0
HETATM   70  O   UNK     0      -5.640  -4.793  -3.588  0.00  0.00           O+0
HETATM   71  C   UNK     0       1.459   5.350   0.024  0.00  0.00           C+0
HETATM   72  O   UNK     0       1.331   6.504  -0.484  0.00  0.00           O+0
HETATM   73  O   UNK     0       2.606   4.665  -0.369  0.00  0.00           O+0
HETATM   74  H   UNK     0      -0.297  10.432   4.653  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.969   8.879   5.046  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.457  10.087   3.437  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.021  10.335   2.437  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.689   7.871   2.251  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.259   8.387   1.561  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.820   7.074   4.342  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.382   7.742   3.741  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.422   6.403   1.885  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.341   6.073   3.726  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.172   2.598   3.186  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.731   0.355   3.703  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.010  -0.897   5.446  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.719  -0.756   7.121  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.931   2.421   7.058  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.818   6.516   0.386  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.827   4.547   1.917  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.240   3.553   0.889  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.508   3.901  -0.750  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.372  -0.616   0.383  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.937   0.088  -2.311  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.783   0.223  -0.746  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.717  -4.120  -0.697  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.177  -4.421   0.924  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.925  -3.783   2.272  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.850  -5.982   2.252  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.242  -3.786   1.841  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.925  -4.598  -0.152  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.529  -2.952   0.647  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.295  -1.773   1.077  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.656  -4.590   2.242  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.346  -3.501   2.723  0.00  0.00           H+0
HETATM  106  H   UNK     0       8.338  -2.949   2.945  0.00  0.00           H+0
HETATM  107  H   UNK     0       7.125  -3.307   4.276  0.00  0.00           H+0
HETATM  108  H   UNK     0       5.867  -1.318   3.520  0.00  0.00           H+0
HETATM  109  H   UNK     0       7.224  -0.859   2.610  0.00  0.00           H+0
HETATM  110  H   UNK     0       6.260  -2.028  -1.568  0.00  0.00           H+0
HETATM  111  H   UNK     0       6.663  -1.417  -3.423  0.00  0.00           H+0
HETATM  112  H   UNK     0       7.095  -0.729  -5.678  0.00  0.00           H+0
HETATM  113  H   UNK     0       6.870  -2.210  -7.555  0.00  0.00           H+0
HETATM  114  H   UNK     0       6.327  -4.515  -8.300  0.00  0.00           H+0
HETATM  115  H   UNK     0       5.557  -6.281  -5.624  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.847   0.434  -1.983  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.816  -1.010  -3.313  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.793   0.473  -1.702  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.609  -0.798  -0.795  0.00  0.00           H+0
HETATM  120  H   UNK     0      -6.319  -0.962  -2.693  0.00  0.00           H+0
HETATM  121  H   UNK     0      -5.435   0.307  -3.548  0.00  0.00           H+0
HETATM  122  H   UNK     0      -5.617   1.763  -1.565  0.00  0.00           H+0
HETATM  123  H   UNK     0      -6.549   0.416  -0.762  0.00  0.00           H+0
HETATM  124  H   UNK     0      -8.175   1.632  -1.553  0.00  0.00           H+0
HETATM  125  H   UNK     0      -8.005   0.391  -2.659  0.00  0.00           H+0
HETATM  126  H   UNK     0      -4.827  -3.000  -2.735  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.431  -5.072  -5.078  0.00  0.00           H+0
HETATM  128  H   UNK     0      -1.870  -7.236  -6.216  0.00  0.00           H+0
HETATM  129  H   UNK     0      -4.138  -8.194  -6.067  0.00  0.00           H+0
HETATM  130  H   UNK     0      -6.918  -6.746  -4.337  0.00  0.00           H+0
HETATM  131  H   UNK     0      -6.578  -5.013  -3.443  0.00  0.00           H+0
HETATM  132  H   UNK     0       3.451   5.133  -0.619  0.00  0.00           H+0
CONECT    1    2   74   75                                                  
CONECT    2    1    3   76   77                                             
CONECT    3    2    4   78   79                                             
CONECT    4    3    5   80   81                                             
CONECT    5    4    6   17   82                                             
CONECT    6    5    7   83                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11   84                                                  
CONECT   11   10   12   85                                                  
CONECT   12   11   13   86                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   87                                                       
CONECT   15   13   16    9                                                  
CONECT   16   15   88                                                       
CONECT   17    5   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   89                                                  
CONECT   20   19   21   71   90                                             
CONECT   21   20   22   91   92                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   52   93                                             
CONECT   26   25   27   94   95                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   33   96                                             
CONECT   31   30   32   97   98                                             
CONECT   32   31   99                                                       
CONECT   33   30   34  100                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41  101                                             
CONECT   37   36   38  102  103                                             
CONECT   38   37   39  104  105                                             
CONECT   39   38   40  106  107                                             
CONECT   40   39  108  109                                                  
CONECT   41   36   42  110                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   50                                                  
CONECT   45   44   46  111                                                  
CONECT   46   45   47  112                                                  
CONECT   47   46   48  113                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48  114                                                       
CONECT   50   48   51   44                                                  
CONECT   51   50  115                                                       
CONECT   52   25   53  116                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   60  117                                             
CONECT   56   55   57  118  119                                             
CONECT   57   56   58  120  121                                             
CONECT   58   57   59  122  123                                             
CONECT   59   58  124  125                                                  
CONECT   60   55   61  126                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   69                                                  
CONECT   64   63   65  127                                                  
CONECT   65   64   66  128                                                  
CONECT   66   65   67  129                                                  
CONECT   67   66   68   69                                                  
CONECT   68   67  130                                                       
CONECT   69   67   70   63                                                  
CONECT   70   69  131                                                       
CONECT   71   20   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71  132                                                       
CONECT   74    1                                                            
CONECT   75    1                                                            
CONECT   76    2                                                            
CONECT   77    2                                                            
CONECT   78    3                                                            
CONECT   79    3                                                            
CONECT   80    4                                                            
CONECT   81    4                                                            
CONECT   82    5                                                            
CONECT   83    6                                                            
CONECT   84   10                                                            
CONECT   85   11                                                            
CONECT   86   12                                                            
CONECT   87   14                                                            
CONECT   88   16                                                            
CONECT   89   19                                                            
CONECT   90   20                                                            
CONECT   91   21                                                            
CONECT   92   21                                                            
CONECT   93   25                                                            
CONECT   94   26                                                            
CONECT   95   26                                                            
CONECT   96   30                                                            
CONECT   97   31                                                            
CONECT   98   31                                                            
CONECT   99   32                                                            
CONECT  100   33                                                            
CONECT  101   36                                                            
CONECT  102   37                                                            
CONECT  103   37                                                            
CONECT  104   38                                                            
CONECT  105   38                                                            
CONECT  106   39                                                            
CONECT  107   39                                                            
CONECT  108   40                                                            
CONECT  109   40                                                            
CONECT  110   41                                                            
CONECT  111   45                                                            
CONECT  112   46                                                            
CONECT  113   47                                                            
CONECT  114   49                                                            
CONECT  115   51                                                            
CONECT  116   52                                                            
CONECT  117   55                                                            
CONECT  118   56                                                            
CONECT  119   56                                                            
CONECT  120   57                                                            
CONECT  121   57                                                            
CONECT  122   58                                                            
CONECT  123   58                                                            
CONECT  124   59                                                            
CONECT  125   59                                                            
CONECT  126   60                                                            
CONECT  127   64                                                            
CONECT  128   65                                                            
CONECT  129   66                                                            
CONECT  130   68                                                            
CONECT  131   70                                                            
CONECT  132   73                                                            
MASTER        0    0    0    0    0    0    0    0  132    0  268    0
END
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3D PDB for NP0012184 (Turnerbactin)

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SMILES for NP0012184 (Turnerbactin)
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])O[H]
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INCHI for NP0012184 (Turnerbactin)
InChI=1S/C45H59N9O19/c46-16-4-10-25(49-37(62)22-7-1-13-31(56)34(22)59)40(65)52-28(19-55)44(70)73-21-30(54-42(67)27(12-6-18-48)51-39(64)24-9-3-15-33(58)36(24)61)45(71)72-20-29(43(68)69)53-41(66)26(11-5-17-47)50-38(63)23-8-2-14-32(57)35(23)60/h1-3,7-9,13-15,25-30,55-61H,4-6,10-12,16-21,46-48H2,(H,49,62)(H,50,63)(H,51,64)(H,52,65)(H,53,66)(H,54,67)(H,68,69)/t25-,26-,27-,28-,29-,30-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S)-2-{[(2S)-5-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-3-{[(2S)-2-{[(2S)-5-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-3-{[(2S)-2-{[(2S)-5-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-3-hydroxypropanoyl]oxy}propanoyl]oxy}propanoateGenerator
Chemical FormulaC45H59N9O19
Average Mass1030.0110 Da
Monoisotopic Mass1029.39272 Da
IUPAC Name(2S)-2-[(2S)-5-amino-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-{[(2S)-2-[(2S)-5-amino-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-{[(2S)-2-[(2S)-5-amino-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-hydroxypropanoyl]oxy}propanoyl]oxy}propanoic acid
Traditional Name(2S)-2-[(2S)-5-amino-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-{[(2S)-2-[(2S)-5-amino-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-{[(2S)-2-[(2S)-5-amino-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-hydroxypropanoyl]oxy}propanoyl]oxy}propanoic acid
CAS Registry NumberNot Available
SMILES
NCCC[C@H](NC(=O)C1=C(O)C(O)=CC=C1)C(=O)N[C@@H](CO)C(=O)OC[C@H](NC(=O)[C@H](CCCN)NC(=O)C1=C(O)C(O)=CC=C1)C(=O)OC[C@H](NC(=O)[C@H](CCCN)NC(=O)C1=C(O)C(O)=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C45H59N9O19/c46-16-4-10-25(49-37(62)22-7-1-13-31(56)34(22)59)40(65)52-28(19-55)44(70)73-21-30(54-42(67)27(12-6-18-48)51-39(64)24-9-3-15-33(58)36(24)61)45(71)72-20-29(43(68)69)53-41(66)26(11-5-17-47)50-38(63)23-8-2-14-32(57)35(23)60/h1-3,7-9,13-15,25-30,55-61H,4-6,10-12,16-21,46-48H2,(H,49,62)(H,50,63)(H,51,64)(H,52,65)(H,53,66)(H,54,67)(H,68,69)/t25-,26-,27-,28-,29-,30-/m0/s1
InChI KeyOJOBFUKLEWNEOR-WPMUBMLPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Teredinibacter turneraeLOTUS Database
Teredinibacter turnerae T7901NPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.94ALOGPS
logP-7.2ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)2.73ChemAxon
pKa (Strongest Basic)11.92ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area484.17 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity251.39 m³·mol⁻¹ChemAxon
Polarizability104.3 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA020388  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78442855  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139588814  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Han AW, Sandy M, Fishman B, Trindade-Silva AE, Soares CA, Distel DL, Butler A, Haygood MG: Turnerbactin, a novel triscatecholate siderophore from the shipworm endosymbiont Teredinibacter turnerae T7901. PLoS One. 2013 Oct 11;8(10):e76151. doi: 10.1371/journal.pone.0076151. eCollection 2013. [PubMed:24146831  ] 
  2. Fidan O, Zhan J: Discovery and engineering of an endophytic Pseudomonas strain from Taxus chinensis for efficient production of zeaxanthin diglucoside. J Biol Eng. 2019 Aug 1;13:66. doi: 10.1186/s13036-019-0196-x. eCollection 2019. [PubMed:31388354  ] 
  3. Liu R, Zhang Y, Chen P, Lin H, Ye G, Wang Z, Ge C, Zhu B, Ren D: Genomic and phenotypic analyses of Pseudomonas psychrotolerans PRS08-11306 reveal a turnerbactin biosynthesis gene cluster that contributes to nitrogen fixation. J Biotechnol. 2017 Jul 10;253:10-13. doi: 10.1016/j.jbiotec.2017.05.012. Epub 2017 May 18. [PubMed:28528782  ] 
  4. Gan HY, Gan HM, Savka MA, Triassi AJ, Wheatley MS, Naqvi KF, Foxhall TE, Anauo MJ, Baldwin ML, Burkhardt RN, O'Bryon IG, Dailey LK, Busairi NI, Keith RC, Khair MH, Rasul MZ, Rosdi NA, Mountzouros JR, Rhoads AC, Selochan MA, Tautanov TB, Polter SJ, Marks KD, Caraballo AA, Hudson AO: Whole-Genome Sequencing and Annotation of Bacillus safensis RIT372 and Pseudomonas oryzihabitans RIT370 from Capsicum annuum (Bird's Eye Chili) and Capsicum chinense (Yellow Lantern Chili), Respectively. Genome Announc. 2015 Apr 16;3(2). pii: 3/2/e00288-15. doi: 10.1128/genomeA.00288-15. [PubMed:25883290  ]