Np mrd loader

Showing NP-Card for Mycobactin T (NP0006410)

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Record Information
Version2.0
Created at2020-12-09 03:26:02 UTC
Updated at2021-07-15 16:54:43 UTC
NP-MRD IDNP0006410
Secondary Accession NumbersNone
Natural Product Identification
Common NameMycobactin T
Provided ByNPAtlasNPAtlas Logo
Description Mycobactin T is found in Mycobacterium tuberculosis. Mycobactin T was first documented in 1965 (PMID: 16749098). Based on a literature review very few articles have been published on (3R)-N-[(3S)-1-hydroxy-2-oxoazepan-3-yl]-3-{[(2S)-2-({hydroxy[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyicosanamido)hexanoyl]oxy}butanimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0006410 (Mycobactin T)


  Mrv1652307012119053D          

136138  0  0  0  0            999 V2000
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 57134  1  0  0  0  0
 57135  1  0  0  0  0
 59136  1  0  0  0  0
M  END
Download

3D MOL for NP0006410 (Mycobactin T)

     RDKit          3D

136138  0  0  0  0  0  0  0  0999 V2000
   12.5808    0.6580   -3.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9342    0.1965   -2.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1771   -0.9981   -1.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6626   -0.7691   -1.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3211    0.3849   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7232    0.2349    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2448   -0.8400    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6350    0.3236    1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551   -0.1251    3.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -1.4406    3.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0006410 (Mycobactin T)


  Mrv1652307012119053D          

136138  0  0  0  0            999 V2000
   12.5808    0.6580   -3.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9342    0.1965   -2.3140 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1771   -0.9981   -1.8543 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6626   -0.7691   -1.8377 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3211    0.3849   -0.9438 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7232    0.2349    0.4617 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2448   -0.8400    1.3191 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8551   -0.1251    3.0657 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7042   -1.4406    3.6400 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4339   -2.1051    3.8679 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6269   -1.7198    2.0538 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0006410

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C46H75N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-42(54)50(58)31-24-23-28-38(48-43(55)39-34-60-44(49-39)36-26-20-21-29-40(36)52)46(57)61-35(2)33-41(53)47-37-27-22-25-32-51(59)45(37)56/h20-21,26,29,35,37-39,52,58-59H,3-19,22-25,27-28,30-34H2,1-2H3,(H,47,53)(H,48,55)/t35-,37+,38+,39-/m1/s1

> <INCHI_KEY>
FLJNVPAGIYBTDU-VBCJCOOLSA-N

> <FORMULA>
C46H75N5O10

> <MOLECULAR_WEIGHT>
858.131

> <EXACT_MASS>
857.551393635

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
98.17710281512768

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-{[(3S)-1-hydroxy-2-oxoazepan-3-yl]carbamoyl}propan-2-yl (2S)-6-(N-hydroxyicosanamido)-2-{[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}hexanoate

> <ALOGPS_LOGP>
6.64

> <JCHEM_LOGP>
8.898347394999998

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.627661935210947

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.02127455629785

> <JCHEM_PKA_STRONGEST_BASIC>
0.3557486192476882

> <JCHEM_POLAR_SURFACE_AREA>
207.4

> <JCHEM_REFRACTIVITY>
232.9559

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-{[(3S)-1-hydroxy-2-oxoazepan-3-yl]carbamoyl}propan-2-yl (2S)-6-(N-hydroxyicosanamido)-2-{[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0006410 (Mycobactin T)

     RDKit          3D

136138  0  0  0  0  0  0  0  0999 V2000
   12.5808    0.6580   -3.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9342    0.1965   -2.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1771   -0.9981   -1.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6626   -0.7691   -1.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3211    0.3849   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7232    0.2349    0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2448   -0.8400    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8788   -1.0934    1.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7417   -1.5836    0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113   -0.9759   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9060   -1.6163   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321   -1.4646    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968   -0.0780    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.3236    1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551   -0.1251    3.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -1.4406    3.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -2.1051    3.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151   -2.5472    2.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -1.7198    2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   -0.5188    2.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183    0.1460    3.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076   -0.0543    2.4588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270    1.2376    3.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713   -0.6658    1.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -0.5507    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802   -1.0631    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0212   -0.1859    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8348    1.2528    0.3523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7218    2.1672    1.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593    3.0711    2.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9944    2.9412    2.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0231    4.0210    2.7796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3335    4.4062    4.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7772    5.7426    4.2155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0243    6.2709    2.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1018    7.7046    2.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9196    8.6237    3.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9911    9.9842    3.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2489   10.4673    2.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4335    9.5798    1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3602    8.2418    1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5501    7.3474    0.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1598    5.2933    2.1420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681    1.5305   -1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4778    2.6814   -1.4835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0200    0.5693   -2.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9255    0.7082   -3.4508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3333    1.0020   -4.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5114   -0.6222   -3.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4900   -1.6842   -3.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6307   -1.3958   -3.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1493   -3.0482   -3.8596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1219   -4.1038   -3.6092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8645   -5.3559   -4.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6421   -6.5329   -3.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1048   -6.3792   -3.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3946   -5.9742   -2.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3037   -5.2500   -1.6419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2909   -5.3792   -0.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2666   -4.4310   -2.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4635   -3.9875   -1.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4197    1.2936   -4.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4580   -0.2161   -4.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6910    1.2915   -3.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0207   -0.0927   -2.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8754    1.0166   -1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5651   -1.3175   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3327   -1.8317   -2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3457   -0.5589   -2.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2422   -1.6942   -1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8891    1.2878   -1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2722    0.6584   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4527    1.2258    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819    0.3199    0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6669   -1.8519    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8463   -0.7794    2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5161   -0.0711    2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0664    0.0937   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6456   -1.0909   -1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1354   -2.1566    1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8790   -1.8466   -0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2644    0.4721   -0.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011    0.1753    1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645    1.4936    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    0.6508    3.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0006410 (Mycobactin T)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      12.581   0.658  -3.692  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.934   0.197  -2.314  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.177  -0.998  -1.854  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.663  -0.769  -1.838  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.321   0.385  -0.944  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.723   0.235   0.462  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.245  -0.840   1.319  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.879  -1.093   1.702  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.742  -1.584   0.926  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.211  -0.976  -0.283  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.906  -1.616  -0.811  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.832  -1.465   0.283  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.597  -0.078   0.641  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.635   0.324   1.704  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.855  -0.125   3.066  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.704  -1.441   3.640  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.434  -2.105   3.868  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.415  -2.547   2.975  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.627  -1.720   2.054  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.021  -0.519   2.674  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.718   0.146   3.476  0.00  0.00           O+0
HETATM   22  N   UNK     0      -1.308  -0.054   2.459  0.00  0.00           N+0
HETATM   23  O   UNK     0      -1.527   1.238   3.005  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.471  -0.666   1.902  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.608  -0.551   0.430  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.980  -1.063   0.004  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.021  -0.186   0.695  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.835   1.253   0.352  0.00  0.00           C+0
HETATM   29  N   UNK     0      -5.722   2.167   1.001  0.00  0.00           N+0
HETATM   30  C   UNK     0      -5.259   3.071   2.030  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.994   2.941   2.248  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.023   4.021   2.780  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.333   4.406   4.094  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.777   5.743   4.215  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.024   6.271   2.952  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.102   7.705   2.689  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.920   8.624   3.718  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.991   9.984   3.496  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.249  10.467   2.227  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.434   9.580   1.196  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.360   8.242   1.434  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.550   7.347   0.398  0.00  0.00           O+0
HETATM   43  N   UNK     0      -6.160   5.293   2.142  0.00  0.00           N+0
HETATM   44  C   UNK     0      -4.768   1.531  -1.102  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.478   2.681  -1.484  0.00  0.00           O+0
HETATM   46  O   UNK     0      -5.020   0.569  -2.042  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.926   0.708  -3.451  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.333   1.002  -4.020  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.511  -0.622  -3.978  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.490  -1.684  -3.691  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.631  -1.396  -3.300  0.00  0.00           O+0
HETATM   52  N   UNK     0      -5.149  -3.048  -3.860  0.00  0.00           N+0
HETATM   53  C   UNK     0      -6.122  -4.104  -3.609  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.864  -5.356  -4.353  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.642  -6.533  -3.970  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.105  -6.379  -3.689  0.00  0.00           C+0
HETATM   57  C   UNK     0      -8.395  -5.974  -2.281  0.00  0.00           C+0
HETATM   58  N   UNK     0      -7.304  -5.250  -1.642  0.00  0.00           N+0
HETATM   59  O   UNK     0      -7.291  -5.379  -0.300  0.00  0.00           O+0
HETATM   60  C   UNK     0      -6.267  -4.431  -2.163  0.00  0.00           C+0
HETATM   61  O   UNK     0      -5.463  -3.987  -1.333  0.00  0.00           O+0
HETATM   62  H   UNK     0      13.420   1.294  -4.117  0.00  0.00           H+0
HETATM   63  H   UNK     0      12.458  -0.216  -4.359  0.00  0.00           H+0
HETATM   64  H   UNK     0      11.691   1.292  -3.641  0.00  0.00           H+0
HETATM   65  H   UNK     0      14.021  -0.093  -2.323  0.00  0.00           H+0
HETATM   66  H   UNK     0      12.875   1.017  -1.557  0.00  0.00           H+0
HETATM   67  H   UNK     0      12.565  -1.317  -0.882  0.00  0.00           H+0
HETATM   68  H   UNK     0      12.333  -1.832  -2.571  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.346  -0.559  -2.854  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.242  -1.694  -1.394  0.00  0.00           H+0
HETATM   71  H   UNK     0      10.889   1.288  -1.398  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.272   0.658  -1.047  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.453   1.226   0.968  0.00  0.00           H+0
HETATM   74  H   UNK     0      11.882   0.320   0.542  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.667  -1.852   0.918  0.00  0.00           H+0
HETATM   76  H   UNK     0      10.846  -0.779   2.332  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.516  -0.071   2.195  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.871  -1.731   2.700  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.839  -1.695   1.677  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.939  -2.710   0.767  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.066   0.094  -0.215  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.952  -1.183  -1.153  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.646  -1.091  -1.731  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.064  -2.709  -0.922  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.135  -2.157   1.070  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.879  -1.847  -0.210  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.597   0.426   0.889  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.264   0.472  -0.309  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.601   0.175   1.326  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.664   1.494   1.757  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.320   0.651   3.747  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.966   0.204   3.357  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.364  -2.228   3.115  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.277  -1.427   4.676  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.936  -1.538   4.785  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.740  -3.094   4.470  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.872  -3.376   2.296  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.629  -3.217   3.518  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.070  -1.443   1.095  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.292  -2.361   1.761  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.993   1.786   2.372  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.580  -1.738   2.241  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.381  -0.175   2.373  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.424   0.408  -0.015  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.870  -1.329   0.009  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.110  -1.162  -1.055  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.086  -2.085   0.464  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.001  -0.490   0.201  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.137  -0.457   1.730  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.750   1.559   0.703  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.734   2.222   0.771  0.00  0.00           H+0
HETATM  112  H   UNK     0      -7.038   3.602   3.022  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.252   4.332   3.906  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.721   3.741   4.868  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.715   8.231   4.702  0.00  0.00           H+0
HETATM  116  H   UNK     0      -5.842  10.706   4.279  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.314  11.537   2.001  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.635  10.012   0.207  0.00  0.00           H+0
HETATM  119  H   UNK     0      -6.730   7.705  -0.528  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.353   1.555  -3.765  0.00  0.00           H+0
HETATM  121  H   UNK     0      -7.124   0.868  -3.289  0.00  0.00           H+0
HETATM  122  H   UNK     0      -6.476   0.303  -4.851  0.00  0.00           H+0
HETATM  123  H   UNK     0      -6.360   2.025  -4.498  0.00  0.00           H+0
HETATM  124  H   UNK     0      -3.474  -0.901  -3.696  0.00  0.00           H+0
HETATM  125  H   UNK     0      -4.508  -0.526  -5.109  0.00  0.00           H+0
HETATM  126  H   UNK     0      -4.184  -3.270  -4.167  0.00  0.00           H+0
HETATM  127  H   UNK     0      -7.119  -3.604  -3.857  0.00  0.00           H+0
HETATM  128  H   UNK     0      -4.771  -5.606  -4.203  0.00  0.00           H+0
HETATM  129  H   UNK     0      -5.921  -5.170  -5.463  0.00  0.00           H+0
HETATM  130  H   UNK     0      -6.525  -7.322  -4.754  0.00  0.00           H+0
HETATM  131  H   UNK     0      -6.218  -6.994  -3.030  0.00  0.00           H+0
HETATM  132  H   UNK     0      -8.654  -5.775  -4.462  0.00  0.00           H+0
HETATM  133  H   UNK     0      -8.563  -7.409  -3.815  0.00  0.00           H+0
HETATM  134  H   UNK     0      -9.338  -5.370  -2.309  0.00  0.00           H+0
HETATM  135  H   UNK     0      -8.585  -6.869  -1.670  0.00  0.00           H+0
HETATM  136  H   UNK     0      -8.161  -4.978   0.072  0.00  0.00           H+0
CONECT    1    2   62   63   64                                             
CONECT    2    1    3   65   66                                             
CONECT    3    2    4   67   68                                             
CONECT    4    3    5   69   70                                             
CONECT    5    4    6   71   72                                             
CONECT    6    5    7   73   74                                             
CONECT    7    6    8   75   76                                             
CONECT    8    7    9   77   78                                             
CONECT    9    8   10   79   80                                             
CONECT   10    9   11   81   82                                             
CONECT   11   10   12   83   84                                             
CONECT   12   11   13   85   86                                             
CONECT   13   12   14   87   88                                             
CONECT   14   13   15   89   90                                             
CONECT   15   14   16   91   92                                             
CONECT   16   15   17   93   94                                             
CONECT   17   16   18   95   96                                             
CONECT   18   17   19   97   98                                             
CONECT   19   18   20   99  100                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22  101                                                       
CONECT   24   22   25  102  103                                             
CONECT   25   24   26  104  105                                             
CONECT   26   25   27  106  107                                             
CONECT   27   26   28  108  109                                             
CONECT   28   27   29   44  110                                             
CONECT   29   28   30  111                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   43  112                                             
CONECT   33   32   34  113  114                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   43                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38  115                                                  
CONECT   38   37   39  116                                                  
CONECT   39   38   40  117                                                  
CONECT   40   39   41  118                                                  
CONECT   41   40   42   36                                                  
CONECT   42   41  119                                                       
CONECT   43   35   32                                                       
CONECT   44   28   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49  120                                             
CONECT   48   47  121  122  123                                             
CONECT   49   47   50  124  125                                             
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53  126                                                  
CONECT   53   52   54   60  127                                             
CONECT   54   53   55  128  129                                             
CONECT   55   54   56  130  131                                             
CONECT   56   55   57  132  133                                             
CONECT   57   56   58  134  135                                             
CONECT   58   57   59   60                                                  
CONECT   59   58  136                                                       
CONECT   60   58   61   53                                                  
CONECT   61   60                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    2                                                            
CONECT   66    2                                                            
CONECT   67    3                                                            
CONECT   68    3                                                            
CONECT   69    4                                                            
CONECT   70    4                                                            
CONECT   71    5                                                            
CONECT   72    5                                                            
CONECT   73    6                                                            
CONECT   74    6                                                            
CONECT   75    7                                                            
CONECT   76    7                                                            
CONECT   77    8                                                            
CONECT   78    8                                                            
CONECT   79    9                                                            
CONECT   80    9                                                            
CONECT   81   10                                                            
CONECT   82   10                                                            
CONECT   83   11                                                            
CONECT   84   11                                                            
CONECT   85   12                                                            
CONECT   86   12                                                            
CONECT   87   13                                                            
CONECT   88   13                                                            
CONECT   89   14                                                            
CONECT   90   14                                                            
CONECT   91   15                                                            
CONECT   92   15                                                            
CONECT   93   16                                                            
CONECT   94   16                                                            
CONECT   95   17                                                            
CONECT   96   17                                                            
CONECT   97   18                                                            
CONECT   98   18                                                            
CONECT   99   19                                                            
CONECT  100   19                                                            
CONECT  101   23                                                            
CONECT  102   24                                                            
CONECT  103   24                                                            
CONECT  104   25                                                            
CONECT  105   25                                                            
CONECT  106   26                                                            
CONECT  107   26                                                            
CONECT  108   27                                                            
CONECT  109   27                                                            
CONECT  110   28                                                            
CONECT  111   29                                                            
CONECT  112   32                                                            
CONECT  113   33                                                            
CONECT  114   33                                                            
CONECT  115   37                                                            
CONECT  116   38                                                            
CONECT  117   39                                                            
CONECT  118   40                                                            
CONECT  119   42                                                            
CONECT  120   47                                                            
CONECT  121   48                                                            
CONECT  122   48                                                            
CONECT  123   48                                                            
CONECT  124   49                                                            
CONECT  125   49                                                            
CONECT  126   52                                                            
CONECT  127   53                                                            
CONECT  128   54                                                            
CONECT  129   54                                                            
CONECT  130   55                                                            
CONECT  131   55                                                            
CONECT  132   56                                                            
CONECT  133   56                                                            
CONECT  134   57                                                            
CONECT  135   57                                                            
CONECT  136   59                                                            
MASTER        0    0    0    0    0    0    0    0  136    0  276    0
END
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3D PDB for NP0006410 (Mycobactin T)

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SMILES for NP0006410 (Mycobactin T)
[H]ON(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@]1([H])N=C(OC1([H])[H])C1=C([H])C([H])=C([H])C([H])=C1O[H])C(=O)O[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)N([H])[C@]1([H])C(=O)N(O[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]
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INCHI for NP0006410 (Mycobactin T)
InChI=1S/C46H75N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-42(54)50(58)31-24-23-28-38(48-43(55)39-34-60-44(49-39)36-26-20-21-29-40(36)52)46(57)61-35(2)33-41(53)47-37-27-22-25-32-51(59)45(37)56/h20-21,26,29,35,37-39,52,58-59H,3-19,22-25,27-28,30-34H2,1-2H3,(H,47,53)(H,48,55)/t35-,37+,38+,39-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(3R)-N-[(3S)-1-Hydroxy-2-oxoazepan-3-yl]-3-{[(2S)-2-({hydroxy[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-(N-hydroxyicosanamido)hexanoyl]oxy}butanimidateGenerator
Chemical FormulaC46H75N5O10
Average Mass858.1310 Da
Monoisotopic Mass857.55139 Da
IUPAC Name(2R)-1-{[(3S)-1-hydroxy-2-oxoazepan-3-yl]carbamoyl}propan-2-yl (2S)-6-(N-hydroxyicosanamido)-2-{[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}hexanoate
Traditional Name(2R)-1-{[(3S)-1-hydroxy-2-oxoazepan-3-yl]carbamoyl}propan-2-yl (2S)-6-(N-hydroxyicosanamido)-2-{[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}hexanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)N(O)CCCC[C@H](NC(=O)[C@H]1COC(=N1)C1=CC=CC=C1O)C(=O)O[C@H](C)CC(=O)N[C@H]1CCCCN(O)C1=O
InChI Identifier
InChI=1S/C46H75N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-42(54)50(58)31-24-23-28-38(48-43(55)39-34-60-44(49-39)36-26-20-21-29-40(36)52)46(57)61-35(2)33-41(53)47-37-27-22-25-32-51(59)45(37)56/h20-21,26,29,35,37-39,52,58-59H,3-19,22-25,27-28,30-34H2,1-2H3,(H,47,53)(H,48,55)/t35-,37+,38+,39-/m1/s1
InChI KeyFLJNVPAGIYBTDU-VBCJCOOLSA-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
Mycobacterium tuberculosisNPAtlas
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
logP6.64ALOGPS
logP8.9ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)8.02ChemAxon
pKa (Strongest Basic)0.36ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area207.4 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity232.96 m³·mol⁻¹ChemAxon
Polarizability98.18 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA024789  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound136041712  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Snow GA: Isolation and structure of mycobactin T, a growth factor from Mycobacterium tuberculosis. Biochem J. 1965 Oct;97(1):166-75. doi: 10.1042/bj0970166. [PubMed:16749098  ]