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Showing NP-Card for Thiazomycin B (NP0008408)

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Record Information
Version1.0
Created at2020-12-09 06:00:29 UTC
Updated at2021-07-15 17:00:20 UTC
NP-MRD IDNP0008408
Secondary Accession NumbersNone
Natural Product Identification
Common NameThiazomycin B
Provided ByNPAtlasNPAtlas Logo
DescriptionThiazomycin B belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Thiazomycin B is found in Actinokineospora fastidiosa, Amycolatopsis and Amycolatopsis fastidiosa. It was first documented in 2009 (PMID: 19334707). Based on a literature review very few articles have been published on thiazomycin B.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008408 (Thiazomycin B)


  Mrv1652307012119553D          

128138  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0008408 (Thiazomycin B)

     RDKit          3D

128138  0  0  0  0  0  0  0  0999 V2000
   12.8608   -3.0298   -2.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222   -2.0547   -2.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8317   -2.2403   -1.8371 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1497   -3.4506   -1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6577   -4.5484   -2.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7657   -3.4764   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0008408 (Thiazomycin B)


  Mrv1652307012119553D          

128138  0  0  0  0            999 V2000
   12.8608   -3.0298   -2.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222   -2.0547   -2.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8317   -2.2403   -1.8371 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1497   -3.4506   -1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6577   -4.5484   -2.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7657   -3.4764   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0836   -4.6653   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6261   -4.1248   -0.2402 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9821   -2.4350   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1337   -1.3467    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691   -1.6916    0.7943 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0289   -0.7914    1.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362    0.5173    1.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.8857    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5034   -0.0406    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7069    0.3746   -0.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    1.6768    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    1.9698    2.1694 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337    3.0719    2.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    3.9046    3.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4646    3.0718    2.7308 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    3.4088    3.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    3.5265    4.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110    3.6233    2.2535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037    4.3440    1.0493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7014    5.8686    1.3155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6170    6.2413    2.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    6.0795    1.7389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651    4.0785   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    3.8506   -0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    4.0711   -1.4266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9684    4.6015   -1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586    5.5022   -2.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420    5.9725   -3.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447    6.0582   -3.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627    7.4522   -3.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7778    3.0480   -0.9902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312    2.8229   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8211   -1.5917    1.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883   -2.5026    2.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478   -3.2198    2.6396 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1782   -2.4030   -0.7178 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7127   -0.6979   -2.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0135   -0.5400   -2.9353 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0464    0.2771   -2.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0008408

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(N=C1C1=NC(=C([H])S1)C(=O)N([H])C(=C([H])[H])C(=O)N([H])[H])C1=C([H])SC(=N1)[C@@]1([H])N([H])C(=O)C3=C([H])SC(=N3)[C@@]([H])(N([H])C(=O)C3=C([H])SC(=N3)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C3=C([H])SC2=N3)[C@]([H])(O[H])C([H])([H])[H])=C(/OC([H])([H])[H])C([H])([H])[H])[C@]2([H])OC([H])([H])C3=C(N([H])C4=C([H])C([H])=C([H])C(=C34)C([H])([H])OC(=O)[C@@]2([H])O[H])C(=O)OC1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C52H43N13O15S5/c1-17(40(53)69)54-41(70)26-14-84-49(60-26)36-30(67)8-21-34(62-36)25-12-82-47(57-25)24-11-80-51(75)35-22-10-78-39(38(68)52(76)79-9-20-6-5-7-23(55-35)31(20)22)37(50-61-27(15-85-50)42(71)56-24)65-44(73)29-16-83-48(59-29)33(19(3)77-4)64-45(74)32(18(2)66)63-43(72)28-13-81-46(21)58-28/h5-8,12-16,18,24,32,37-39,55,66-68H,1,9-11H2,2-4H3,(H2,53,69)(H,54,70)(H,56,71)(H,63,72)(H,64,74)(H,65,73)/b33-19+/t18-,24+,32+,37+,38+,39+/m1/s1

> <INCHI_KEY>
OOHKUNIJVRTPMS-ZQRHLILJSA-N

> <FORMULA>
C52H43N13O15S5

> <MOLECULAR_WEIGHT>
1250.29

> <EXACT_MASS>
1249.160513607

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
123.37813296461219

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(1S,18S,21E,28S,29S,30S)-9,30-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2^{29,40}.1^{2,5}.1^{12,15}.1^{22,25}.1^{38,41}.1^{47,50}.0^{6,11}.0^{34,39}]heptapentaconta-2(57),4,6(11),7,9,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamide

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
0.7175893393333337

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.520611026785144

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.620928233271661

> <JCHEM_PKA_STRONGEST_BASIC>
-4.25387505913826

> <JCHEM_POLAR_SURFACE_AREA>
413.47

> <JCHEM_REFRACTIVITY>
321.14419999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(1S,18S,21E,28S,29S,30S)-9,30-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2^{29,40}.1^{2,5}.1^{12,15}.1^{22,25}.1^{38,41}.1^{47,50}.0^{6,11}.0^{34,39}]heptapentaconta-2(57),4,6(11),7,9,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008408 (Thiazomycin B)

     RDKit          3D

128138  0  0  0  0  0  0  0  0999 V2000
   12.8608   -3.0298   -2.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222   -2.0547   -2.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8317   -2.2403   -1.8371 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1497   -3.4506   -1.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6577   -4.5484   -2.0385 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7657   -3.4764   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0836   -4.6653   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0008408 (Thiazomycin B)

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      12.861  -3.030  -2.772  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.122  -2.055  -2.354  0.00  0.00           C+0
HETATM    3  N   UNK     0      10.832  -2.240  -1.837  0.00  0.00           N+0
HETATM    4  C   UNK     0      10.150  -3.451  -1.693  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.658  -4.548  -2.038  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.766  -3.476  -1.109  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.084  -4.665  -0.953  0.00  0.00           C+0
HETATM    8  S   UNK     0       6.626  -4.125  -0.240  0.00  0.00           S+0
HETATM    9  C   UNK     0       6.982  -2.435  -0.191  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.134  -1.347   0.317  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.969  -1.692   0.794  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.029  -0.791   1.337  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.336   0.517   1.378  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.601   0.886   0.854  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.503  -0.041   0.323  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.707   0.375  -0.165  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.660   1.677   1.986  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.422   1.970   2.169  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.034   3.072   2.780  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.093   3.905   3.213  0.00  0.00           C+0
HETATM   21  S   UNK     0       4.465   3.072   2.731  0.00  0.00           S+0
HETATM   22  C   UNK     0       0.598   3.409   3.035  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.355   3.527   4.314  0.00  0.00           O+0
HETATM   24  N   UNK     0      -0.511   3.623   2.253  0.00  0.00           N+0
HETATM   25  C   UNK     0      -0.804   4.344   1.049  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.701   5.869   1.315  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.617   6.241   2.460  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.609   6.080   1.739  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.065   4.079  -0.151  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.192   3.851  -0.021  0.00  0.00           O+0
HETATM   31  N   UNK     0      -0.706   4.071  -1.427  0.00  0.00           N+0
HETATM   32  C   UNK     0      -1.968   4.601  -1.780  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.059   5.502  -2.751  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.842   5.973  -3.495  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.245   6.058  -3.139  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.463   7.452  -3.031  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.263   4.223  -1.157  0.00  0.00           C+0
HETATM   38  N   UNK     0      -3.778   3.048  -0.990  0.00  0.00           N+0
HETATM   39  C   UNK     0      -4.931   2.823  -0.454  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.616   3.985  -0.043  0.00  0.00           C+0
HETATM   41  S   UNK     0      -4.516   5.212  -0.486  0.00  0.00           S+0
HETATM   42  C   UNK     0      -5.470   1.440  -0.363  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.615   1.308  -0.986  0.00  0.00           O+0
HETATM   44  N   UNK     0      -4.965   0.303   0.261  0.00  0.00           N+0
HETATM   45  C   UNK     0      -4.789  -0.032   1.647  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.357   0.165   2.073  0.00  0.00           C+0
HETATM   47  N   UNK     0      -2.473   0.055   1.149  0.00  0.00           N+0
HETATM   48  C   UNK     0      -1.193   0.193   1.395  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.858   0.465   2.703  0.00  0.00           C+0
HETATM   50  S   UNK     0      -2.428   0.494   3.451  0.00  0.00           S+0
HETATM   51  C   UNK     0      -0.342   0.018   0.191  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.418   0.908  -0.281  0.00  0.00           O+0
HETATM   53  N   UNK     0      -0.378  -1.265  -0.504  0.00  0.00           N+0
HETATM   54  C   UNK     0      -0.534  -2.399   0.373  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.787  -3.701  -0.290  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.585  -4.452   0.583  0.00  0.00           O+0
HETATM   57  C   UNK     0      -2.450  -5.470   0.451  0.00  0.00           C+0
HETATM   58  O   UNK     0      -2.042  -6.621   0.912  0.00  0.00           O+0
HETATM   59  C   UNK     0      -3.778  -5.420  -0.143  0.00  0.00           C+0
HETATM   60  N   UNK     0      -4.474  -6.435  -0.697  0.00  0.00           N+0
HETATM   61  C   UNK     0      -5.670  -6.001  -1.133  0.00  0.00           C+0
HETATM   62  C   UNK     0      -6.678  -6.712  -1.751  0.00  0.00           C+0
HETATM   63  C   UNK     0      -7.841  -6.060  -2.119  0.00  0.00           C+0
HETATM   64  C   UNK     0      -7.918  -4.713  -1.837  0.00  0.00           C+0
HETATM   65  C   UNK     0      -6.883  -3.993  -1.204  0.00  0.00           C+0
HETATM   66  C   UNK     0      -5.763  -4.633  -0.852  0.00  0.00           C+0
HETATM   67  C   UNK     0      -4.603  -4.316  -0.255  0.00  0.00           C+0
HETATM   68  C   UNK     0      -4.115  -3.052   0.284  0.00  0.00           C+0
HETATM   69  O   UNK     0      -5.022  -2.119   0.622  0.00  0.00           O+0
HETATM   70  C   UNK     0      -5.020  -1.554   1.855  0.00  0.00           C+0
HETATM   71  C   UNK     0      -6.423  -1.775   2.403  0.00  0.00           C+0
HETATM   72  O   UNK     0      -6.519  -3.123   2.705  0.00  0.00           O+0
HETATM   73  C   UNK     0      -7.331  -1.402   1.248  0.00  0.00           C+0
HETATM   74  O   UNK     0      -7.837  -0.256   1.388  0.00  0.00           O+0
HETATM   75  O   UNK     0      -7.485  -2.276   0.268  0.00  0.00           O+0
HETATM   76  C   UNK     0      -7.196  -2.536  -1.029  0.00  0.00           C+0
HETATM   77  C   UNK     0       0.707  -2.393   1.267  0.00  0.00           C+0
HETATM   78  N   UNK     0       1.715  -1.608   0.996  0.00  0.00           N+0
HETATM   79  C   UNK     0       2.821  -1.592   1.717  0.00  0.00           C+0
HETATM   80  C   UNK     0       2.788  -2.503   2.803  0.00  0.00           C+0
HETATM   81  S   UNK     0       1.248  -3.220   2.640  0.00  0.00           S+0
HETATM   82  N   UNK     0       8.178  -2.403  -0.718  0.00  0.00           N+0
HETATM   83  C   UNK     0      12.713  -0.698  -2.437  0.00  0.00           C+0
HETATM   84  N   UNK     0      14.014  -0.540  -2.935  0.00  0.00           N+0
HETATM   85  O   UNK     0      12.046   0.277  -2.062  0.00  0.00           O+0
HETATM   86  H   UNK     0      12.627  -4.052  -2.792  0.00  0.00           H+0
HETATM   87  H   UNK     0      13.880  -2.801  -3.169  0.00  0.00           H+0
HETATM   88  H   UNK     0      10.333  -1.353  -1.528  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.403  -5.690  -1.218  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.960   1.899   0.820  0.00  0.00           H+0
HETATM   91  H   UNK     0       8.392  -0.212  -0.550  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.050   4.868   3.745  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.441   3.174   2.602  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.895   4.121   0.819  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.858   6.452   0.412  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.696   6.076   2.182  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.527   7.310   2.730  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.322   5.667   3.362  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.659   6.334   2.700  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.172   3.627  -2.206  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.806   5.403  -4.468  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.885   7.039  -3.687  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.038   5.606  -2.928  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.484   7.729  -3.387  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.375   7.816  -1.988  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.678   7.973  -3.633  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.607   4.051   0.431  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.664  -0.500  -0.398  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.412   0.470   2.372  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.123   0.621   3.178  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.297  -1.386  -1.513  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.354  -2.232   1.115  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.221  -4.161  -0.481  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.290  -3.502  -1.262  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.141  -7.442  -0.785  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.572  -7.779  -1.954  0.00  0.00           H+0
HETATM  117  H   UNK     0      -8.659  -6.588  -2.607  0.00  0.00           H+0
HETATM  118  H   UNK     0      -8.848  -4.227  -2.136  0.00  0.00           H+0
HETATM  119  H   UNK     0      -3.490  -3.258   1.207  0.00  0.00           H+0
HETATM  120  H   UNK     0      -3.448  -2.597  -0.515  0.00  0.00           H+0
HETATM  121  H   UNK     0      -4.303  -1.971   2.583  0.00  0.00           H+0
HETATM  122  H   UNK     0      -6.610  -1.200   3.310  0.00  0.00           H+0
HETATM  123  H   UNK     0      -6.438  -3.333   3.663  0.00  0.00           H+0
HETATM  124  H   UNK     0      -6.462  -1.906  -1.578  0.00  0.00           H+0
HETATM  125  H   UNK     0      -8.145  -2.261  -1.611  0.00  0.00           H+0
HETATM  126  H   UNK     0       3.563  -2.702   3.534  0.00  0.00           H+0
HETATM  127  H   UNK     0      14.833  -0.828  -2.334  0.00  0.00           H+0
HETATM  128  H   UNK     0      14.269  -0.157  -3.871  0.00  0.00           H+0
CONECT    1    2   86   87                                                  
CONECT    2    1    3   83                                                  
CONECT    3    2    4   88                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   82                                                  
CONECT    7    6    8   89                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   82                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   79                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   90                                                  
CONECT   15   14   16   10                                                  
CONECT   16   15   91                                                       
CONECT   17   13   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21   92                                                  
CONECT   21   20   17                                                       
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   93                                                  
CONECT   25   24   26   29   94                                             
CONECT   26   25   27   28   95                                             
CONECT   27   26   96   97   98                                             
CONECT   28   26   99                                                       
CONECT   29   25   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32  100                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33  101  102  103                                             
CONECT   35   33   36                                                       
CONECT   36   35  104  105  106                                             
CONECT   37   32   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41  107                                                  
CONECT   41   40   37                                                       
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45  108                                                  
CONECT   45   44   46   70  109                                             
CONECT   46   45   47   50                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   50  110                                                  
CONECT   50   49   46                                                       
CONECT   51   48   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54  111                                                  
CONECT   54   53   55   77  112                                             
CONECT   55   54   56  113  114                                             
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   67                                                  
CONECT   60   59   61  115                                                  
CONECT   61   60   62   66                                                  
CONECT   62   61   63  116                                                  
CONECT   63   62   64  117                                                  
CONECT   64   63   65  118                                                  
CONECT   65   64   66   76                                                  
CONECT   66   65   67   61                                                  
CONECT   67   66   68   59                                                  
CONECT   68   67   69  119  120                                             
CONECT   69   68   70                                                       
CONECT   70   69   71   45  121                                             
CONECT   71   70   72   73  122                                             
CONECT   72   71  123                                                       
CONECT   73   71   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76                                                       
CONECT   76   75   65  124  125                                             
CONECT   77   54   78   81                                                  
CONECT   78   77   79                                                       
CONECT   79   78   80   12                                                  
CONECT   80   79   81  126                                                  
CONECT   81   80   77                                                       
CONECT   82    9    6                                                       
CONECT   83    2   84   85                                                  
CONECT   84   83  127  128                                                  
CONECT   85   83                                                            
CONECT   86    1                                                            
CONECT   87    1                                                            
CONECT   88    3                                                            
CONECT   89    7                                                            
CONECT   90   14                                                            
CONECT   91   16                                                            
CONECT   92   20                                                            
CONECT   93   24                                                            
CONECT   94   25                                                            
CONECT   95   26                                                            
CONECT   96   27                                                            
CONECT   97   27                                                            
CONECT   98   27                                                            
CONECT   99   28                                                            
CONECT  100   31                                                            
CONECT  101   34                                                            
CONECT  102   34                                                            
CONECT  103   34                                                            
CONECT  104   36                                                            
CONECT  105   36                                                            
CONECT  106   36                                                            
CONECT  107   40                                                            
CONECT  108   44                                                            
CONECT  109   45                                                            
CONECT  110   49                                                            
CONECT  111   53                                                            
CONECT  112   54                                                            
CONECT  113   55                                                            
CONECT  114   55                                                            
CONECT  115   60                                                            
CONECT  116   62                                                            
CONECT  117   63                                                            
CONECT  118   64                                                            
CONECT  119   68                                                            
CONECT  120   68                                                            
CONECT  121   70                                                            
CONECT  122   71                                                            
CONECT  123   72                                                            
CONECT  124   76                                                            
CONECT  125   76                                                            
CONECT  126   80                                                            
CONECT  127   84                                                            
CONECT  128   84                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  276    0
END
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3D PDB for NP0008408 (Thiazomycin B)

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SMILES for NP0008408 (Thiazomycin B)
[H]OC1=C([H])C2=C(N=C1C1=NC(=C([H])S1)C(=O)N([H])C(=C([H])[H])C(=O)N([H])[H])C1=C([H])SC(=N1)[C@@]1([H])N([H])C(=O)C3=C([H])SC(=N3)[C@@]([H])(N([H])C(=O)C3=C([H])SC(=N3)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C3=C([H])SC2=N3)[C@]([H])(O[H])C([H])([H])[H])=C(/OC([H])([H])[H])C([H])([H])[H])[C@]2([H])OC([H])([H])C3=C(N([H])C4=C([H])C([H])=C([H])C(=C34)C([H])([H])OC(=O)[C@@]2([H])O[H])C(=O)OC1([H])[H]
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INCHI for NP0008408 (Thiazomycin B)
InChI=1S/C52H43N13O15S5/c1-17(40(53)69)54-41(70)26-14-84-49(60-26)36-30(67)8-21-34(62-36)25-12-82-47(57-25)24-11-80-51(75)35-22-10-78-39(38(68)52(76)79-9-20-6-5-7-23(55-35)31(20)22)37(50-61-27(15-85-50)42(71)56-24)65-44(73)29-16-83-48(59-29)33(19(3)77-4)64-45(74)32(18(2)66)63-43(72)28-13-81-46(21)58-28/h5-8,12-16,18,24,32,37-39,55,66-68H,1,9-11H2,2-4H3,(H2,53,69)(H,54,70)(H,56,71)(H,63,72)(H,64,74)(H,65,73)/b33-19+/t18-,24+,32+,37+,38+,39+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
2-[({2-[(1S,18S,28S,29S,30S)-9,16,19,26,30,46-hexahydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-31,42-dioxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2,.1,.1,.1,.1,.1,.0,.0,]heptapentaconta-2(57),4,6,8,10,12(56),14,16,19,22(55),24,26,34(39),35,37,40,45,47,50-nonadecaen-8-yl]-1,3-thiazol-4-yl}(hydroxy)methylidene)amino]prop-2-enimidateGenerator
Chemical FormulaC52H43N13O15S5
Average Mass1250.2900 Da
Monoisotopic Mass1249.16051 Da
IUPAC Name2-({2-[(1S,18S,21E,28S,29S,30S)-9,30-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2^{29,40}.1^{2,5}.1^{12,15}.1^{22,25}.1^{38,41}.1^{47,50}.0^{6,11}.0^{34,39}]heptapentaconta-2(57),4,6(11),7,9,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamide
Traditional Name2-({2-[(1S,18S,21E,28S,29S,30S)-9,30-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.2^{29,40}.1^{2,5}.1^{12,15}.1^{22,25}.1^{38,41}.1^{47,50}.0^{6,11}.0^{34,39}]heptapentaconta-2(57),4,6(11),7,9,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-1,3-thiazol-4-yl}formamido)prop-2-enamide
CAS Registry NumberNot Available
SMILES
COC(C)=C1NC(=O)[C@@H](NC(=O)C2=CSC(=N2)C2=CC(O)=C(N=C2C2=CSC(=N2)[C@@H]2COC(=O)C3=C4CO[C@H]([C@H](O)C(=O)OCC5=C4C(N3)=CC=C5)[C@H](NC(=O)C3=CSC1=N3)C1=NC(=CS1)C(=O)N2)C1=NC(=CS1)C(=O)NC(=C)C(N)=O)[C@@H](C)O
InChI Identifier
InChI=1S/C52H43N13O15S5/c1-17(40(53)69)54-41(70)26-14-84-49(60-26)36-30(67)8-21-34(62-36)25-12-82-47(57-25)24-11-80-51(75)35-22-10-78-39(38(68)52(76)79-9-20-6-5-7-23(55-35)31(20)22)37(50-61-27(15-85-50)42(71)56-24)65-44(73)29-16-83-48(59-29)33(19(3)77-4)64-45(74)32(18(2)66)63-43(72)28-13-81-46(21)58-28/h5-8,12-16,18,24,32,37-39,55,66-68H,1,9-11H2,2-4H3,(H2,53,69)(H,54,70)(H,56,71)(H,63,72)(H,64,74)(H,65,73)/t18-,24+,32+,37+,38+,39+/m1/s1
InChI KeyOOHKUNIJVRTPMS-ZQRHLILJSA-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
Actinokineospora fastidiosaLOTUS Database
AmycolatopsisNPAtlas
Amycolatopsis fastidiosaBacteria
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIndoles and derivatives  
Sub ClassIndolecarboxylic acids and derivatives  
Direct ParentIndolecarboxylic acids and derivatives  
Alternative Parents
Substituents
  • Indolecarboxylic acid derivative
    • 

  • 3-alkylindole
    • 

  • Indole
    • 

  • 2,4-disubstituted 1,3-thiazole
    • 

  • Hydroxypyridine
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Pyridine
    • 

  • Benzenoid
    • 

  • Azole
    • 

  • Heteroaromatic compound
    • 

  • Cyclic carboximidic acid
    • 

  • Pyrrole
    • 

  • Thiazole
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Secondary alcohol
    • 

  • Carboximidic acid
    • 

  • Carboximidic acid derivative
    • 

  • Carboxylic acid derivative
    • 

  • Dialkyl ether
    • 

  • Ether
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Polyol
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic nitrogen compound
    • 

  • Alcohol
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP2.84ALOGPS
logP0.72ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)7.62ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area413.47 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity321.14 m³·mol⁻¹ChemAxon
Polarizability123.38 ųChemAxon
Number of Rings11ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA013348  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00048199  
Chemspider ID78440335  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound136654438  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Zhang C, Herath K, Jayasuriya H, Ondeyka JG, Zink DL, Occi J, Birdsall G, Venugopal J, Ushio M, Burgess B, Masurekar P, Barrett JF, Singh SB: Thiazomycins, thiazolyl peptide antibiotics from Amycolatopsis fastidiosa. J Nat Prod. 2009 May 22;72(5):841-7. doi: 10.1021/np800783b. [PubMed:19334707  ]