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Showing NP-Card for Thiocillin II (NP0022784)

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Record Information
Version2.0
Created at2021-01-06 07:57:17 UTC
Updated at2021-07-15 17:39:58 UTC
NP-MRD IDNP0022784
Secondary Accession NumbersNone
Natural Product Identification
Common NameThiocillin II
Provided ByNPAtlasNPAtlas Logo
Description(2E)-2-{[(2-{2-[(12S,19R,26E,29S)-26-ethylidene-14,21,28,31-tetrahydroxy-29-[(1R)-1-hydroxyethyl]-19-(2-hydroxypropan-2-yl)-12-[(1S)-1-methoxyethyl]-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1⁸,¹¹.1¹⁵,¹⁸.1²²,²⁵.0²,⁷]Octatriaconta-1(35),2(7),3,5,8,11(38),13,15,18(37),20,22,25(36),27,30,32-pentadecaen-5-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)(hydroxy)methylidene]amino}-N-[(2S)-2-hydroxypropyl]but-2-enimidic acid belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3. Thiocillin II is found in Bacillus and Bacillus cereus G-15. Based on a literature review very few articles have been published on (2E)-2-{[(2-{2-[(12S,19R,26E,29S)-26-ethylidene-14,21,28,31-tetrahydroxy-29-[(1R)-1-hydroxyethyl]-19-(2-hydroxypropan-2-yl)-12-[(1S)-1-methoxyethyl]-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1⁸,¹¹.1¹⁵,¹⁸.1²²,²⁵.0²,⁷]Octatriaconta-1(35),2(7),3,5,8,11(38),13,15,18(37),20,22,25(36),27,30,32-pentadecaen-5-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)(hydroxy)methylidene]amino}-N-[(2S)-2-hydroxypropyl]but-2-enimidic acid.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0022784 (Thiocillin II)


  Mrv1652307042108113D          

129136  0  0  0  0            999 V2000
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 61119  1  0  0  0  0
 62120  1  0  0  0  0
 66121  1  0  0  0  0
 74122  1  0  0  0  0
 75123  1  0  0  0  0
 75124  1  0  0  0  0
 76125  1  6  0  0  0
 77126  1  0  0  0  0
 77127  1  0  0  0  0
 77128  1  0  0  0  0
 78129  1  0  0  0  0
M  END
Download

3D MOL for NP0022784 (Thiocillin II)

     RDKit          3D

129136  0  0  0  0  0  0  0  0999 V2000
    9.1061   -3.2075    2.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5409   -2.6731    1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1123   -1.7105    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5132   -1.2467   -0.2235 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2498   -1.4472   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3840   -2.0379   -1.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7127   -0.9634   -2.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5670   -0.8668   -3.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5140   -0.2811   -4.9929 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737   -0.1977   -4.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149    0.2097   -4.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441    0.6605   -5.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780    1.0146   -5.8413 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048    0.5696   -4.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953    0.5914   -3.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309    1.0671   -4.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7379    0.1846   -1.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863    0.1827   -2.3675 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890   -0.3801   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525    0.0534    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945   -0.9904    1.9102 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -1.9178    1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512   -1.3764    0.0705 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5508   -4.5405   -1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2696   -0.7619    0.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9551    4.4815   -0.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347    3.0512    1.0498 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2958    1.2281   -0.9444 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821    0.1797   -3.7683 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837   -0.6206   -2.8867 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3625   -1.0767    1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9431   -0.0455    0.7319 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1417    0.6339    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0652    1.3979    2.3420 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.8205    0.6149    3.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2899    1.4177   -5.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
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 77128  1  0
 78129  1  0
M  END
Download

3D SDF for NP0022784 (Thiocillin II)


  Mrv1652307042108113D          

129136  0  0  0  0            999 V2000
    9.1061   -3.2075    2.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5409   -2.6731    1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1123   -1.7105    1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5132   -1.2467   -0.2235 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2498   -1.4472   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3840   -2.0379   -1.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7127   -0.9634   -2.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5670   -0.8668   -3.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5140   -0.2811   -4.9929 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737   -0.1977   -4.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149    0.2097   -4.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441    0.6605   -5.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780    1.0146   -5.8413 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048    0.5696   -4.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953    0.5914   -3.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309    1.0671   -4.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    1.0923   -3.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128    0.6394   -2.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379    0.1846   -1.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863    0.1827   -2.3675 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890   -0.3801   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525    0.0534    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945   -0.9904    1.9102 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -1.9178    1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512   -1.3764    0.0705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5503   -3.0291    1.8254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8041   -4.0430    0.7871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5138   -5.2732    1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   -4.5515    0.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5508   -4.5405   -1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7599   -2.4329    2.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856   -1.6500    1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161   -0.3476    1.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700   -1.9882    0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005   -2.0151   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1719   -2.3417   -1.2101 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9699   -2.4250    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -2.2079    1.1373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4227   -2.6075    0.7018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6221   -2.6772    2.1646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1991   -1.4678    2.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8966   -3.8864    2.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9939   -2.9802    2.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1804   -1.6487   -0.0393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9525   -0.5537    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2696   -0.7619    0.2938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6282    0.8403    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9862    1.3618    1.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5011    2.9929    1.8291 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8758    2.9442    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0757    1.6977   -0.1074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3582    4.0560   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2005    5.1432   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4834    5.1612    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1819    4.1768   -1.3361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8180    4.1969   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466    4.0782   -1.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2922    4.3408    0.4220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9992    5.1332    0.4724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5712    5.5176    1.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551    4.4815   -0.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0347    3.0512    1.0498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2495    1.8222    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1148    1.0424    0.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    1.3210   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3501    0.9187   -1.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1326    0.4513   -3.0212 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378    0.7902   -2.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958    1.2281   -0.9444 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821    0.1797   -3.7683 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837   -0.6206   -2.8867 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3625   -1.0767    1.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8931   -1.4792    2.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9431   -0.0455    0.7319 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1417    0.6339    1.0683 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0652    1.3979    2.3420 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3910    2.1619    2.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8205    0.6149    3.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0412   -2.4379    3.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1063   -3.6060    2.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752   -4.1003    3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6190   -3.0802    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5903   -0.7822   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6456   -1.1046   -3.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3090    0.7508   -6.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899    1.4177   -5.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9039    1.4702   -4.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867    0.8756    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0612   -3.4776    2.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6505   -3.5617   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023   -5.1110   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -2.5842    3.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951   -1.8329   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6360   -3.6622    0.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4668   -1.7186    3.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1127   -1.0120    3.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7622   -0.7315    2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2234   -4.8258    2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8051   -3.7887    2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1928   -3.9401    3.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4199   -2.0989    2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1637   -1.8613   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4653    0.8668    2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9424    6.0213   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3256    5.5779    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9602    4.1501    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2005    5.8132   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3642    4.3050   -2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1289    6.5592    1.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6828    3.0794    2.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4513    0.3008   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4525    1.3230    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0130   -0.1011    1.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2775    2.2120    2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1621    1.5591    2.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2121    3.0885    3.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7682    2.4813    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6073    0.6836    4.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0022784

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])[H])C([H])([H])N([H])C(=O)C(\N([H])C(=O)C1=C([H])SC(=N1)C1=C([H])SC(=N1)C1=C([H])C([H])=C2C3=NC(=C([H])S3)C(=O)N([H])[C@]([H])(C(=O)N([H])\C(=C(/[H])C([H])([H])[H])C3=NC(=C([H])S3)C(=O)N([H])[C@@]([H])(C3=NC(=C([H])S3)C(=O)N([H])[C@]([H])(C3=NC(=C([H])S3)C2=N1)[C@@]([H])(OC([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])=C(\[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C49H51N13O10S6/c1-9-24(37(65)50-13-20(3)63)52-38(66)28-16-75-46(57-28)32-19-76-45(59-32)26-12-11-23-35(51-26)27-14-77-47(54-27)34(22(5)72-8)61-40(68)30-18-78-48(58-30)36(49(6,7)71)62-41(69)31-17-74-44(56-31)25(10-2)53-42(70)33(21(4)64)60-39(67)29-15-73-43(23)55-29/h9-12,14-22,33-34,36,63-64,71H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,67)(H,61,68)(H,62,69)/b24-9+,25-10+/t20-,21+,22-,33-,34-,36-/m0/s1

> <INCHI_KEY>
UJNDUGQLLYFVMS-VQTFYOPQSA-N

> <FORMULA>
C49H51N13O10S6

> <MOLECULAR_WEIGHT>
1174.39

> <EXACT_MASS>
1173.220611938

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
119.42170051286294

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-[(2-{2-[(12S,19R,26E,29S)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-19-(2-hydroxypropan-2-yl)-12-[(1S)-1-methoxyethyl]-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1^{8,11}.1^{15,18}.1^{22,25}.0^{2,7}]octatriaconta-1(35),2,4,6,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)formamido]-N-[(2S)-2-hydroxypropyl]but-2-enamide

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
3.3109432286666634

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.27958684446427

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.666540439162743

> <JCHEM_PKA_STRONGEST_BASIC>
-1.52653975660996

> <JCHEM_POLAR_SURFACE_AREA>
334.74999999999994

> <JCHEM_REFRACTIVITY>
322.52720000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-[(2-{2-[(12S,19R,26E,29S)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-19-(2-hydroxypropan-2-yl)-12-[(1S)-1-methoxyethyl]-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1^{8,11}.1^{15,18}.1^{22,25}.0^{2,7}]octatriaconta-1(35),2,4,6,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)formamido]-N-[(2S)-2-hydroxypropyl]but-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0022784 (Thiocillin II)

     RDKit          3D

129136  0  0  0  0  0  0  0  0999 V2000
    9.1061   -3.2075    2.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5409   -2.6731    1.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2498   -1.4472   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3840   -2.0379   -1.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7127   -0.9634   -2.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5140   -0.2811   -4.9929 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5048    0.5696   -4.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0022784 (Thiocillin II)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       9.106  -3.208   2.970  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.541  -2.673   1.684  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.112  -1.710   1.007  0.00  0.00           C+0
HETATM    4  N   UNK     0       8.513  -1.247  -0.224  0.00  0.00           N+0
HETATM    5  C   UNK     0       9.250  -1.447  -1.402  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.384  -2.038  -1.360  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.713  -0.963  -2.699  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.567  -0.867  -3.783  0.00  0.00           C+0
HETATM    9  S   UNK     0       8.514  -0.281  -4.993  0.00  0.00           S+0
HETATM   10  C   UNK     0       7.074  -0.198  -4.064  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.715   0.210  -4.535  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.544   0.661  -5.827  0.00  0.00           C+0
HETATM   13  S   UNK     0       3.878   1.015  -5.841  0.00  0.00           S+0
HETATM   14  C   UNK     0       3.505   0.570  -4.217  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.195   0.591  -3.579  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.131   1.067  -4.302  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.094   1.092  -3.725  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.313   0.639  -2.388  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.738   0.185  -1.718  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.986   0.183  -2.368  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.889  -0.380  -0.336  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.853   0.053   0.599  0.00  0.00           C+0
HETATM   23  S   UNK     0       1.595  -0.990   1.910  0.00  0.00           S+0
HETATM   24  C   UNK     0       0.307  -1.918   1.250  0.00  0.00           C+0
HETATM   25  N   UNK     0       0.151  -1.376   0.071  0.00  0.00           N+0
HETATM   26  C   UNK     0      -0.550  -3.029   1.825  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.804  -4.043   0.787  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.514  -5.273   1.384  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.413  -4.551   0.325  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.551  -4.540  -1.036  0.00  0.00           C+0
HETATM   31  N   UNK     0      -1.760  -2.433   2.416  0.00  0.00           N+0
HETATM   32  C   UNK     0      -2.686  -1.650   1.701  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.616  -0.348   1.873  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.770  -1.988   0.753  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.600  -2.015  -0.650  0.00  0.00           C+0
HETATM   36  S   UNK     0      -5.172  -2.342  -1.210  0.00  0.00           S+0
HETATM   37  C   UNK     0      -5.970  -2.425   0.307  0.00  0.00           C+0
HETATM   38  N   UNK     0      -5.001  -2.208   1.137  0.00  0.00           N+0
HETATM   39  C   UNK     0      -7.423  -2.607   0.702  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.622  -2.677   2.165  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.199  -1.468   2.931  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.897  -3.886   2.781  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.994  -2.980   2.383  0.00  0.00           O+0
HETATM   44  N   UNK     0      -8.180  -1.649  -0.039  0.00  0.00           N+0
HETATM   45  C   UNK     0      -8.953  -0.554   0.312  0.00  0.00           C+0
HETATM   46  O   UNK     0     -10.270  -0.762   0.294  0.00  0.00           O+0
HETATM   47  C   UNK     0      -8.628   0.840   0.713  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.986   1.362   1.968  0.00  0.00           C+0
HETATM   49  S   UNK     0      -8.501   2.993   1.829  0.00  0.00           S+0
HETATM   50  C   UNK     0      -7.876   2.944   0.208  0.00  0.00           C+0
HETATM   51  N   UNK     0      -8.076   1.698  -0.107  0.00  0.00           N+0
HETATM   52  C   UNK     0      -7.358   4.056  -0.614  0.00  0.00           C+0
HETATM   53  C   UNK     0      -8.200   5.143  -0.645  0.00  0.00           C+0
HETATM   54  C   UNK     0      -9.483   5.161   0.091  0.00  0.00           C+0
HETATM   55  N   UNK     0      -6.182   4.177  -1.336  0.00  0.00           N+0
HETATM   56  C   UNK     0      -4.818   4.197  -0.941  0.00  0.00           C+0
HETATM   57  O   UNK     0      -3.947   4.078  -1.866  0.00  0.00           O+0
HETATM   58  C   UNK     0      -4.292   4.341   0.422  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.999   5.133   0.472  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.571   5.518   1.849  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.955   4.481  -0.191  0.00  0.00           O+0
HETATM   62  N   UNK     0      -4.035   3.051   1.050  0.00  0.00           N+0
HETATM   63  C   UNK     0      -4.250   1.822   0.420  0.00  0.00           C+0
HETATM   64  O   UNK     0      -5.115   1.042   0.993  0.00  0.00           O+0
HETATM   65  C   UNK     0      -3.595   1.321  -0.825  0.00  0.00           C+0
HETATM   66  C   UNK     0      -4.350   0.919  -1.930  0.00  0.00           C+0
HETATM   67  S   UNK     0      -3.133   0.451  -3.021  0.00  0.00           S+0
HETATM   68  C   UNK     0      -1.738   0.790  -2.022  0.00  0.00           C+0
HETATM   69  N   UNK     0      -2.296   1.228  -0.944  0.00  0.00           N+0
HETATM   70  N   UNK     0       4.682   0.180  -3.768  0.00  0.00           N+0
HETATM   71  N   UNK     0       7.484  -0.621  -2.887  0.00  0.00           N+0
HETATM   72  C   UNK     0      10.363  -1.077   1.468  0.00  0.00           C+0
HETATM   73  O   UNK     0      10.893  -1.479   2.529  0.00  0.00           O+0
HETATM   74  N   UNK     0      10.943  -0.046   0.732  0.00  0.00           N+0
HETATM   75  C   UNK     0      12.142   0.634   1.068  0.00  0.00           C+0
HETATM   76  C   UNK     0      12.065   1.398   2.342  0.00  0.00           C+0
HETATM   77  C   UNK     0      13.391   2.162   2.497  0.00  0.00           C+0
HETATM   78  O   UNK     0      11.820   0.615   3.436  0.00  0.00           O+0
HETATM   79  H   UNK     0       9.041  -2.438   3.739  0.00  0.00           H+0
HETATM   80  H   UNK     0      10.106  -3.606   2.760  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.475  -4.100   3.253  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.619  -3.080   1.270  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.590  -0.782  -0.268  0.00  0.00           H+0
HETATM   84  H   UNK     0      10.646  -1.105  -3.831  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.309   0.751  -6.621  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.290   1.418  -5.332  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.904   1.470  -4.340  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.587   0.876   0.472  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.061  -3.478   2.627  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.345  -3.701  -0.111  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.596  -5.097   1.462  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.278  -6.151   0.781  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.122  -5.450   2.419  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.267  -5.160  -1.475  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.651  -3.562  -1.523  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.502  -5.111  -1.264  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.917  -2.584   3.434  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.695  -1.833  -1.224  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.636  -3.662   0.317  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.467  -1.719   3.746  0.00  0.00           H+0
HETATM  101  H   UNK     0      -8.113  -1.012   3.375  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.762  -0.732   2.241  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.223  -4.826   2.306  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.805  -3.789   2.708  0.00  0.00           H+0
HETATM  105  H   UNK     0      -7.193  -3.940   3.852  0.00  0.00           H+0
HETATM  106  H   UNK     0      -9.420  -2.099   2.588  0.00  0.00           H+0
HETATM  107  H   UNK     0      -8.164  -1.861  -1.114  0.00  0.00           H+0
HETATM  108  H   UNK     0      -9.465   0.867   2.814  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.942   6.021  -1.246  0.00  0.00           H+0
HETATM  110  H   UNK     0      -9.326   5.578   1.089  0.00  0.00           H+0
HETATM  111  H   UNK     0      -9.960   4.150   0.101  0.00  0.00           H+0
HETATM  112  H   UNK     0     -10.200   5.813  -0.432  0.00  0.00           H+0
HETATM  113  H   UNK     0      -6.364   4.305  -2.408  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.995   4.880   1.102  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.141   6.108  -0.087  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.756   4.886   2.271  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.368   5.524   2.610  0.00  0.00           H+0
HETATM  118  H   UNK     0      -2.129   6.559   1.876  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.370   4.094   0.509  0.00  0.00           H+0
HETATM  120  H   UNK     0      -3.683   3.079   2.029  0.00  0.00           H+0
HETATM  121  H   UNK     0      -5.451   0.898  -2.057  0.00  0.00           H+0
HETATM  122  H   UNK     0      10.451   0.301  -0.158  0.00  0.00           H+0
HETATM  123  H   UNK     0      12.453   1.323   0.212  0.00  0.00           H+0
HETATM  124  H   UNK     0      13.013  -0.101   1.102  0.00  0.00           H+0
HETATM  125  H   UNK     0      11.277   2.212   2.279  0.00  0.00           H+0
HETATM  126  H   UNK     0      14.162   1.559   2.977  0.00  0.00           H+0
HETATM  127  H   UNK     0      13.212   3.088   3.063  0.00  0.00           H+0
HETATM  128  H   UNK     0      13.768   2.481   1.501  0.00  0.00           H+0
HETATM  129  H   UNK     0      12.607   0.684   4.051  0.00  0.00           H+0
CONECT    1    2   79   80   81                                             
CONECT    2    1    3   82                                                  
CONECT    3    2    4   72                                                  
CONECT    4    3    5   83                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   71                                                  
CONECT    8    7    9   84                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   71                                                  
CONECT   11   10   12   70                                                  
CONECT   12   11   13   85                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   70                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   86                                                  
CONECT   17   16   18   87                                                  
CONECT   18   17   19   68                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22   25                                                  
CONECT   22   21   23   88                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   21                                                       
CONECT   26   24   27   31   89                                             
CONECT   27   26   28   29   90                                             
CONECT   28   27   91   92   93                                             
CONECT   29   27   30                                                       
CONECT   30   29   94   95   96                                             
CONECT   31   26   32   97                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   38                                                  
CONECT   35   34   36   98                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37   34                                                       
CONECT   39   37   40   44   99                                             
CONECT   40   39   41   42   43                                             
CONECT   41   40  100  101  102                                             
CONECT   42   40  103  104  105                                             
CONECT   43   40  106                                                       
CONECT   44   39   45  107                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   51                                                  
CONECT   48   47   49  108                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50   47                                                       
CONECT   52   50   53   55                                                  
CONECT   53   52   54  109                                                  
CONECT   54   53  110  111  112                                             
CONECT   55   52   56  113                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   62  114                                             
CONECT   59   58   60   61  115                                             
CONECT   60   59  116  117  118                                             
CONECT   61   59  119                                                       
CONECT   62   58   63  120                                                  
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   69                                                  
CONECT   66   65   67  121                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   18                                                  
CONECT   69   68   65                                                       
CONECT   70   14   11                                                       
CONECT   71   10    7                                                       
CONECT   72    3   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75  122                                                  
CONECT   75   74   76  123  124                                             
CONECT   76   75   77   78  125                                             
CONECT   77   76  126  127  128                                             
CONECT   78   76  129                                                       
CONECT   79    1                                                            
CONECT   80    1                                                            
CONECT   81    1                                                            
CONECT   82    2                                                            
CONECT   83    4                                                            
CONECT   84    8                                                            
CONECT   85   12                                                            
CONECT   86   16                                                            
CONECT   87   17                                                            
CONECT   88   22                                                            
CONECT   89   26                                                            
CONECT   90   27                                                            
CONECT   91   28                                                            
CONECT   92   28                                                            
CONECT   93   28                                                            
CONECT   94   30                                                            
CONECT   95   30                                                            
CONECT   96   30                                                            
CONECT   97   31                                                            
CONECT   98   35                                                            
CONECT   99   39                                                            
CONECT  100   41                                                            
CONECT  101   41                                                            
CONECT  102   41                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   42                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   48                                                            
CONECT  109   53                                                            
CONECT  110   54                                                            
CONECT  111   54                                                            
CONECT  112   54                                                            
CONECT  113   55                                                            
CONECT  114   58                                                            
CONECT  115   59                                                            
CONECT  116   60                                                            
CONECT  117   60                                                            
CONECT  118   60                                                            
CONECT  119   61                                                            
CONECT  120   62                                                            
CONECT  121   66                                                            
CONECT  122   74                                                            
CONECT  123   75                                                            
CONECT  124   75                                                            
CONECT  125   76                                                            
CONECT  126   77                                                            
CONECT  127   77                                                            
CONECT  128   77                                                            
CONECT  129   78                                                            
MASTER        0    0    0    0    0    0    0    0  129    0  272    0
END
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3D PDB for NP0022784 (Thiocillin II)

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SMILES for NP0022784 (Thiocillin II)
[H]O[C@@]([H])(C([H])([H])[H])C([H])([H])N([H])C(=O)C(\N([H])C(=O)C1=C([H])SC(=N1)C1=C([H])SC(=N1)C1=C([H])C([H])=C2C3=NC(=C([H])S3)C(=O)N([H])[C@]([H])(C(=O)N([H])\C(=C(/[H])C([H])([H])[H])C3=NC(=C([H])S3)C(=O)N([H])[C@@]([H])(C3=NC(=C([H])S3)C(=O)N([H])[C@]([H])(C3=NC(=C([H])S3)C2=N1)[C@@]([H])(OC([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])=C(\[H])C([H])([H])[H]
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INCHI for NP0022784 (Thiocillin II)
InChI=1S/C49H51N13O10S6/c1-9-24(37(65)50-13-20(3)63)52-38(66)28-16-75-46(57-28)32-19-76-45(59-32)26-12-11-23-35(51-26)27-14-77-47(54-27)34(22(5)72-8)61-40(68)30-18-78-48(58-30)36(49(6,7)71)62-41(69)31-17-74-44(56-31)25(10-2)53-42(70)33(21(4)64)60-39(67)29-15-73-43(23)55-29/h9-12,14-22,33-34,36,63-64,71H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,67)(H,61,68)(H,62,69)/b24-9+,25-10+/t20-,21+,22-,33-,34-,36-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2E)-2-{[(2-{2-[(12S,19R,26E,29S)-26-ethylidene-14,21,28,31-tetrahydroxy-29-[(1R)-1-hydroxyethyl]-19-(2-hydroxypropan-2-yl)-12-[(1S)-1-methoxyethyl]-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1,.1,.1,.0,]octatriaconta-1(35),2(7),3,5,8,11(38),13,15,18(37),20,22,25(36),27,30,32-pentadecaen-5-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)(hydroxy)methylidene]amino}-N-[(2S)-2-hydroxypropyl]but-2-enimidateGenerator
Chemical FormulaC49H51N13O10S6
Average Mass1174.3900 Da
Monoisotopic Mass1173.22061 Da
IUPAC Name(2E)-2-[(2-{2-[(12S,19R,26E,29S)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-19-(2-hydroxypropan-2-yl)-12-[(1S)-1-methoxyethyl]-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1^{8,11}.1^{15,18}.1^{22,25}.0^{2,7}]octatriaconta-1(35),2,4,6,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)formamido]-N-[(2S)-2-hydroxypropyl]but-2-enamide
Traditional Name(2E)-2-[(2-{2-[(12S,19R,26E,29S)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-19-(2-hydroxypropan-2-yl)-12-[(1S)-1-methoxyethyl]-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1^{8,11}.1^{15,18}.1^{22,25}.0^{2,7}]octatriaconta-1(35),2,4,6,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)formamido]-N-[(2S)-2-hydroxypropyl]but-2-enamide
CAS Registry NumberNot Available
SMILES
CO[C@@H](C)[C@@H]1NC(=O)C2=CSC(=N2)[C@H](NC(=O)C2=CSC(=N2)\C(NC(=O)[C@@H](NC(=O)C2=CSC(=N2)C2=C(N=C(C=C2)C2=NC(=CS2)C2=NC(=CS2)C(=O)N\C(=C\C)C(=O)NC[C@H](C)O)C2=CSC1=N2)[C@@H](C)O)=C/C)C(C)(C)O
InChI Identifier
InChI=1S/C49H51N13O10S6/c1-9-24(37(65)50-13-20(3)63)52-38(66)28-16-75-46(57-28)32-19-76-45(59-32)26-12-11-23-35(51-26)27-14-77-47(54-27)34(22(5)72-8)61-40(68)30-18-78-48(58-30)36(49(6,7)71)62-41(69)31-17-74-44(56-31)25(10-2)53-42(70)33(21(4)64)60-39(67)29-15-73-43(23)55-29/h9-12,14-22,33-34,36,63-64,71H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,67)(H,61,68)(H,62,69)/b24-9+,25-10+/t20-,21+,22-,33-,34-,36-/m0/s1
InChI KeyUJNDUGQLLYFVMS-VQTFYOPQSA-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
BacillusNPAtlas
Bacillus cereus G-15Bacteria
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzoles  
Sub ClassThiazoles  
Direct Parent2,4-disubstituted thiazoles  
Alternative Parents
Substituents
  • 2,4-disubstituted 1,3-thiazole
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  • Pyridine
    • 

  • Heteroaromatic compound
    • 

  • Cyclic carboximidic acid
    • 

  • Tertiary alcohol
    • 

  • Secondary alcohol
    • 

  • Azacycle
    • 

  • Organic 1,3-dipolar compound
    • 

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

  • Polyol
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Carboximidic acid derivative
    • 

  • Carboximidic acid
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Alcohol
    • 

  • 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
logP4.27ALOGPS
logP3.31ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)10.67ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area334.75 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity322.53 m³·mol⁻¹ChemAxon
Polarizability119.42 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA021147  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78443149  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139589172  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References