Np mrd loader

Showing NP-Card for Kurstakin 1 (NP0003525)

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Record Information
Version2.0
Created at2020-12-09 00:44:51 UTC
Updated at2021-07-15 16:46:39 UTC
NP-MRD IDNP0003525
Secondary Accession NumbersNone
Natural Product Identification
Common NameKurstakin 1
Provided ByNPAtlasNPAtlas Logo
Description Kurstakin 1 is found in Bacillus. Based on a literature review very few articles have been published on N-{2-hydroxy-1-[({[1-({5,8,11-trihydroxy-3,6-bis[2-(C-hydroxycarbonimidoyl)ethyl]-9-[(1H-imidazol-2-yl)methyl]-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-12-yl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]propyl}-9-methyldecanimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003525 (Kurstakin 1)


  Mrv1652307012117093D          

125126  0  0  0  0            999 V2000
   12.3042   -2.9530    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0533   -2.1967    1.5146 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8902   -2.0914    3.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1239   -0.8009    0.9014 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2988   -0.8874   -0.6105 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1637   -1.6291   -1.1959 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8315   -1.0285   -1.0076 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4438    0.1919   -1.6876 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0534    1.4906   -1.6457 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2505    2.2692   -0.4162 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0788    2.5142    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154    2.2166    1.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8307    3.0300    0.0448 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927    3.2712    1.0627 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9609    2.0272    1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    1.0368    0.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415    2.0029    2.2420 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711    0.9182    2.5572 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1591    0.5324    1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304    1.1518    0.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -0.4972    1.6118 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093   -0.8581    0.5605 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1833   -2.3143    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2580   -1.4776   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0003525 (Kurstakin 1)

     RDKit          3D

125126  0  0  0  0  0  0  0  0999 V2000
   12.3042   -2.9530    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0533   -2.1967    1.5146 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8902   -2.0914    3.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1239   -0.8009    0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988   -0.8874   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1637   -1.6291   -1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8315   -1.0285   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4438    0.1919   -1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0534    1.4906   -1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2505    2.2692   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0788    2.5142    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154    2.2166    1.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7927    3.2712    1.0627 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.1981    1.0368    0.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415    2.0029    2.2420 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711    0.9182    2.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2289   -0.4972    1.6118 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093   -0.8581    0.5605 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1833   -2.3143    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2016   -4.5988    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0003525 (Kurstakin 1)


  Mrv1652307012117093D          

125126  0  0  0  0            999 V2000
   12.3042   -2.9530    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0533   -2.1967    1.5146 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8902   -2.0914    3.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1239   -0.8009    0.9014 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2988   -0.8874   -0.6105 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1637   -1.6291   -1.1959 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8315   -1.0285   -1.0076 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4438    0.1919   -1.6876 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0534    1.4906   -1.6457 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2505    2.2692   -0.4162 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0788    2.5142    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154    2.2166    1.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8307    3.0300    0.0448 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927    3.2712    1.0627 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9609    2.0272    1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    1.0368    0.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415    2.0029    2.2420 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711    0.9182    2.5572 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1591    0.5324    1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304    1.1518    0.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -0.4972    1.6118 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093   -0.8581    0.5605 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1833   -2.3143    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -0.1146    0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    0.8284    1.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3238    0.4581    0.3665 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9251    1.0843   -0.8662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5943    2.2631   -0.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7492    2.6994   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9168    3.8997   -1.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8692    1.7597   -1.3287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6160    2.1320   -2.5987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5730    2.0391   -3.7166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1533    2.3799   -5.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4205    2.3727   -6.2295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3806    2.7017   -5.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7026    1.7656   -0.1555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9410    0.6895    0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8618    0.8524    1.9915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2931   -0.6778    0.2506 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7053   -0.6124   -0.3788 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6447   -0.1192    0.6968 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.0280   -0.0019    0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0407    0.5848    1.0167 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3314   -0.4209   -0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3859   -1.2525   -0.6932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1519   -1.8710   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3955   -2.1085   -1.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6237   -2.2736    0.8907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0621   -3.6999    0.8643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2016   -4.5988    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0441   -5.1641    1.4257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9430   -5.9178    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6659   -5.8288   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6084   -5.0253   -0.6982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7423   -1.3790    1.5818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2958   -0.0876    1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226    0.8607    2.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8568    4.3045    0.5441 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1354    3.8779   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5677    5.4877    0.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2913   -3.2972    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3767   -3.8748    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1774   -2.2772    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1650   -2.7544    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6204   -3.0853    3.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8183   -1.6996    3.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0183   -1.4019    3.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1747   -0.2724    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9891   -0.2713    1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580   -1.4776   -0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4900    0.1145   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3874   -1.7387   -2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1998   -2.6909   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5680   -0.9859    0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0828   -1.8448   -1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4442   -0.0962   -2.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717    0.2957   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4539    2.1559   -2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0579    1.4538   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0776    1.8049    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7173    3.2659   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5941    3.2479   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2156    3.4592    2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077    2.8948    2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044    0.0490    2.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    1.1684    3.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204   -1.0242    2.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323   -0.4078   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6392   -2.6577   -0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671   -2.6978    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -2.8807    1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141   -1.1501   -0.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271    1.3835    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425    0.4123   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222    1.4405   -1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4255    0.7664   -1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3829    1.3631   -2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0433    3.1532   -2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7174    2.6703   -3.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1932    0.9929   -3.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4650    2.7933   -6.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8237    1.9337   -7.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1787    2.6971    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4046   -1.3847    1.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9483   -1.6503   -0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6993    0.1129   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3153    0.8802    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5990   -0.8023    1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9597    1.6234    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8298    0.0591    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6837   -1.2168   -1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5565   -2.4197    1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7837   -3.9275    1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267   -3.8093    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7742   -6.5245    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1864   -6.3069   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1261   -4.7397   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3819   -1.8182    2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648    4.5703    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    4.4590   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556    4.0355   -0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073    2.8097   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702    6.2053    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 61124  1  0  0  0  0
 62125  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003525

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])[H])[C@]([H])(N([H])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])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)OC1([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=NC([H])=C([H])N1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H63N11O12/c1-21(2)10-8-6-5-7-9-11-31(54)50-33(23(4)51)38(60)44-19-32(55)45-22(3)34(56)49-27-20-62-39(61)25(13-15-29(41)53)47-35(57)24(12-14-28(40)52)46-36(58)26(48-37(27)59)18-30-42-16-17-43-30/h16-17,21-27,33,51H,5-15,18-20H2,1-4H3,(H2,40,52)(H2,41,53)(H,42,43)(H,44,60)(H,45,55)(H,46,58)(H,47,57)(H,48,59)(H,49,56)(H,50,54)/t22-,23-,24+,25-,26+,27-,33-/m0/s1

> <INCHI_KEY>
INIRFNMIJAKSGR-UHFFFAOYSA-N

> <FORMULA>
C39H63N11O12

> <MOLECULAR_WEIGHT>
877.998

> <EXACT_MASS>
877.465766513

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
91.51741786798388

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S,2S)-1-[({[(1S)-1-{[(3S,6R,9R,12S)-3,6-bis(2-carbamoylethyl)-9-[(1H-imidazol-2-yl)methyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]-9-methyldecanamide

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-4.221793433000001

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.779100987563133

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.266191303930242

> <JCHEM_PKA_STRONGEST_BASIC>
6.514624997374918

> <JCHEM_POLAR_SURFACE_AREA>
365.09

> <JCHEM_REFRACTIVITY>
216.69850000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S,2S)-1-[({[(1S)-1-{[(3S,6R,9R,12S)-3,6-bis(2-carbamoylethyl)-9-(1H-imidazol-2-ylmethyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]-9-methyldecanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003525 (Kurstakin 1)

     RDKit          3D

125126  0  0  0  0  0  0  0  0999 V2000
   12.3042   -2.9530    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0533   -2.1967    1.5146 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8902   -2.0914    3.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1239   -0.8009    0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988   -0.8874   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1637   -1.6291   -1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8315   -1.0285   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4438    0.1919   -1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0534    1.4906   -1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2505    2.2692   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0788    2.5142    0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154    2.2166    1.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8307    3.0300    0.0448 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927    3.2712    1.0627 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9609    2.0272    1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    1.0368    0.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415    2.0029    2.2420 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0711    0.9182    2.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591    0.5324    1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2304    1.1518    0.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -0.4972    1.6118 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093   -0.8581    0.5605 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1833   -2.3143    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -0.1146    0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    0.8284    1.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888   -0.3694    0.0719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238    0.4581    0.3665 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9251    1.0843   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5943    2.2631   -0.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7492    2.6994   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9168    3.8997   -1.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8692    1.7597   -1.3287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6160    2.1320   -2.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0003525 (Kurstakin 1)

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      12.304  -2.953   1.204  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.053  -2.197   1.515  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.890  -2.091   3.031  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.124  -0.801   0.901  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.299  -0.887  -0.611  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.164  -1.629  -1.196  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.832  -1.028  -1.008  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.444   0.192  -1.688  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.053   1.491  -1.646  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.251   2.269  -0.416  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.079   2.514   0.429  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.215   2.217   1.670  0.00  0.00           O+0
HETATM   13  N   UNK     0       6.831   3.030   0.045  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.793   3.271   1.063  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.961   2.027   1.271  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.198   1.037   0.573  0.00  0.00           O+0
HETATM   17  N   UNK     0       3.942   2.003   2.242  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.071   0.918   2.557  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.159   0.532   1.450  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.230   1.152   0.367  0.00  0.00           O+0
HETATM   21  N   UNK     0       1.229  -0.497   1.612  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.309  -0.858   0.561  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.183  -2.314   0.436  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.979  -0.115   0.754  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.958   0.828   1.615  0.00  0.00           O+0
HETATM   26  N   UNK     0      -2.189  -0.369   0.072  0.00  0.00           N+0
HETATM   27  C   UNK     0      -3.324   0.458   0.367  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.925   1.084  -0.866  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.594   2.263  -0.509  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.749   2.699  -1.082  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.917   3.900  -1.421  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.869   1.760  -1.329  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.616   2.132  -2.599  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.573   2.039  -3.717  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.153   2.380  -5.021  0.00  0.00           C+0
HETATM   36  N   UNK     0      -6.420   2.373  -6.229  0.00  0.00           N+0
HETATM   37  O   UNK     0      -8.381   2.702  -5.089  0.00  0.00           O+0
HETATM   38  N   UNK     0      -7.703   1.766  -0.156  0.00  0.00           N+0
HETATM   39  C   UNK     0      -7.941   0.690   0.720  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.862   0.852   1.992  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.293  -0.678   0.251  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.705  -0.612  -0.379  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.645  -0.119   0.697  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.028  -0.002   0.214  0.00  0.00           C+0
HETATM   45  N   UNK     0     -13.041   0.585   1.017  0.00  0.00           N+0
HETATM   46  O   UNK     0     -12.331  -0.421  -0.919  0.00  0.00           O+0
HETATM   47  N   UNK     0      -7.386  -1.252  -0.693  0.00  0.00           N+0
HETATM   48  C   UNK     0      -6.152  -1.871  -0.394  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.396  -2.108  -1.407  0.00  0.00           O+0
HETATM   50  C   UNK     0      -5.624  -2.274   0.891  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.062  -3.700   0.864  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.202  -4.599   0.508  0.00  0.00           C+0
HETATM   53  N   UNK     0      -7.044  -5.164   1.426  0.00  0.00           N+0
HETATM   54  C   UNK     0      -7.943  -5.918   0.779  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.666  -5.829  -0.557  0.00  0.00           C+0
HETATM   56  N   UNK     0      -6.608  -5.025  -0.698  0.00  0.00           N+0
HETATM   57  N   UNK     0      -4.742  -1.379   1.582  0.00  0.00           N+0
HETATM   58  C   UNK     0      -4.296  -0.088   1.326  0.00  0.00           C+0
HETATM   59  O   UNK     0      -4.823   0.861   2.071  0.00  0.00           O+0
HETATM   60  C   UNK     0       4.857   4.305   0.544  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.135   3.878  -0.705  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.568   5.488   0.266  0.00  0.00           O+0
HETATM   63  H   UNK     0      12.291  -3.297   0.148  0.00  0.00           H+0
HETATM   64  H   UNK     0      12.377  -3.875   1.841  0.00  0.00           H+0
HETATM   65  H   UNK     0      13.177  -2.277   1.390  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.165  -2.754   1.146  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.620  -3.085   3.441  0.00  0.00           H+0
HETATM   68  H   UNK     0      11.818  -1.700   3.500  0.00  0.00           H+0
HETATM   69  H   UNK     0      10.018  -1.402   3.223  0.00  0.00           H+0
HETATM   70  H   UNK     0      10.175  -0.272   1.113  0.00  0.00           H+0
HETATM   71  H   UNK     0      11.989  -0.271   1.325  0.00  0.00           H+0
HETATM   72  H   UNK     0      12.258  -1.478  -0.781  0.00  0.00           H+0
HETATM   73  H   UNK     0      11.490   0.115  -0.981  0.00  0.00           H+0
HETATM   74  H   UNK     0      10.387  -1.739  -2.320  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.200  -2.691  -0.814  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.568  -0.986   0.106  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.083  -1.845  -1.357  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.444  -0.096  -2.831  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.272   0.296  -1.597  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.454   2.156  -2.391  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.058   1.454  -2.191  0.00  0.00           H+0
HETATM   82  H   UNK     0      10.078   1.805   0.179  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.717   3.266  -0.732  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.594   3.248  -0.930  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.216   3.459   2.064  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.808   2.895   2.791  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.704   0.049   2.865  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.450   1.168   3.429  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.220  -1.024   2.529  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.732  -0.408  -0.373  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.639  -2.658  -0.540  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.867  -2.698   0.495  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.783  -2.881   1.199  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.214  -1.150  -0.618  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.827   1.383   0.884  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.442   0.412  -1.537  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.022   1.440  -1.467  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.426   0.766  -1.532  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.383   1.363  -2.781  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.043   3.153  -2.527  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.717   2.670  -3.433  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.193   0.993  -3.799  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.465   2.793  -6.324  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.824   1.934  -7.090  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.179   2.697   0.067  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.405  -1.385   1.094  0.00  0.00           H+0
HETATM  107  H   UNK     0      -9.948  -1.650  -0.669  0.00  0.00           H+0
HETATM  108  H   UNK     0      -9.699   0.113  -1.202  0.00  0.00           H+0
HETATM  109  H   UNK     0     -10.315   0.880   1.071  0.00  0.00           H+0
HETATM  110  H   UNK     0     -10.599  -0.802   1.589  0.00  0.00           H+0
HETATM  111  H   UNK     0     -12.960   1.623   1.198  0.00  0.00           H+0
HETATM  112  H   UNK     0     -13.830   0.059   1.423  0.00  0.00           H+0
HETATM  113  H   UNK     0      -7.684  -1.217  -1.725  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.556  -2.420   1.565  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.784  -3.928   1.912  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.227  -3.809   0.166  0.00  0.00           H+0
HETATM  117  H   UNK     0      -8.774  -6.524   1.144  0.00  0.00           H+0
HETATM  118  H   UNK     0      -8.186  -6.307  -1.384  0.00  0.00           H+0
HETATM  119  H   UNK     0      -6.126  -4.740  -1.605  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.382  -1.818   2.507  0.00  0.00           H+0
HETATM  121  H   UNK     0       4.065   4.570   1.312  0.00  0.00           H+0
HETATM  122  H   UNK     0       4.558   4.459  -1.577  0.00  0.00           H+0
HETATM  123  H   UNK     0       3.056   4.035  -0.623  0.00  0.00           H+0
HETATM  124  H   UNK     0       4.307   2.810  -0.977  0.00  0.00           H+0
HETATM  125  H   UNK     0       5.270   6.205   0.878  0.00  0.00           H+0
CONECT    1    2   63   64   65                                             
CONECT    2    1    3    4   66                                             
CONECT    3    2   67   68   69                                             
CONECT    4    2    5   70   71                                             
CONECT    5    4    6   72   73                                             
CONECT    6    5    7   74   75                                             
CONECT    7    6    8   76   77                                             
CONECT    8    7    9   78   79                                             
CONECT    9    8   10   80   81                                             
CONECT   10    9   11   82   83                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   84                                                  
CONECT   14   13   15   60   85                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   86                                                  
CONECT   18   17   19   87   88                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   89                                                  
CONECT   22   21   23   24   90                                             
CONECT   23   22   91   92   93                                             
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   94                                                  
CONECT   27   26   28   58   95                                             
CONECT   28   27   29   96   97                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   38   98                                             
CONECT   33   32   34   99  100                                             
CONECT   34   33   35  101  102                                             
CONECT   35   34   36   37                                                  
CONECT   36   35  103  104                                                  
CONECT   37   35                                                            
CONECT   38   32   39  105                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   47  106                                             
CONECT   42   41   43  107  108                                             
CONECT   43   42   44  109  110                                             
CONECT   44   43   45   46                                                  
CONECT   45   44  111  112                                                  
CONECT   46   44                                                            
CONECT   47   41   48  113                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   57  114                                             
CONECT   51   50   52  115  116                                             
CONECT   52   51   53   56                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55  117                                                  
CONECT   55   54   56  118                                                  
CONECT   56   55   52  119                                                  
CONECT   57   50   58  120                                                  
CONECT   58   57   59   27                                                  
CONECT   59   58                                                            
CONECT   60   14   61   62  121                                             
CONECT   61   60  122  123  124                                             
CONECT   62   60  125                                                       
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    2                                                            
CONECT   67    3                                                            
CONECT   68    3                                                            
CONECT   69    3                                                            
CONECT   70    4                                                            
CONECT   71    4                                                            
CONECT   72    5                                                            
CONECT   73    5                                                            
CONECT   74    6                                                            
CONECT   75    6                                                            
CONECT   76    7                                                            
CONECT   77    7                                                            
CONECT   78    8                                                            
CONECT   79    8                                                            
CONECT   80    9                                                            
CONECT   81    9                                                            
CONECT   82   10                                                            
CONECT   83   10                                                            
CONECT   84   13                                                            
CONECT   85   14                                                            
CONECT   86   17                                                            
CONECT   87   18                                                            
CONECT   88   18                                                            
CONECT   89   21                                                            
CONECT   90   22                                                            
CONECT   91   23                                                            
CONECT   92   23                                                            
CONECT   93   23                                                            
CONECT   94   26                                                            
CONECT   95   27                                                            
CONECT   96   28                                                            
CONECT   97   28                                                            
CONECT   98   32                                                            
CONECT   99   33                                                            
CONECT  100   33                                                            
CONECT  101   34                                                            
CONECT  102   34                                                            
CONECT  103   36                                                            
CONECT  104   36                                                            
CONECT  105   38                                                            
CONECT  106   41                                                            
CONECT  107   42                                                            
CONECT  108   42                                                            
CONECT  109   43                                                            
CONECT  110   43                                                            
CONECT  111   45                                                            
CONECT  112   45                                                            
CONECT  113   47                                                            
CONECT  114   50                                                            
CONECT  115   51                                                            
CONECT  116   51                                                            
CONECT  117   54                                                            
CONECT  118   55                                                            
CONECT  119   56                                                            
CONECT  120   57                                                            
CONECT  121   60                                                            
CONECT  122   61                                                            
CONECT  123   61                                                            
CONECT  124   61                                                            
CONECT  125   62                                                            
MASTER        0    0    0    0    0    0    0    0  125    0  252    0
END
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3D PDB for NP0003525 (Kurstakin 1)

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SMILES for NP0003525 (Kurstakin 1)
[H]O[C@@]([H])(C([H])([H])[H])[C@]([H])(N([H])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])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)OC1([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C1=NC([H])=C([H])N1[H])C([H])([H])[H]
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INCHI for NP0003525 (Kurstakin 1)
InChI=1S/C39H63N11O12/c1-21(2)10-8-6-5-7-9-11-31(54)50-33(23(4)51)38(60)44-19-32(55)45-22(3)34(56)49-27-20-62-39(61)25(13-15-29(41)53)47-35(57)24(12-14-28(40)52)46-36(58)26(48-37(27)59)18-30-42-16-17-43-30/h16-17,21-27,33,51H,5-15,18-20H2,1-4H3,(H2,40,52)(H2,41,53)(H,42,43)(H,44,60)(H,45,55)(H,46,58)(H,47,57)(H,48,59)(H,49,56)(H,50,54)/t22-,23-,24+,25-,26+,27-,33-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
N-{2-hydroxy-1-[({[1-({5,8,11-trihydroxy-3,6-bis[2-(C-hydroxycarbonimidoyl)ethyl]-9-[(1H-imidazol-2-yl)methyl]-2-oxo-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-12-yl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]propyl}-9-methyldecanimidateGenerator
Chemical FormulaC39H63N11O12
Average Mass877.9980 Da
Monoisotopic Mass877.46577 Da
IUPAC NameN-[(1S,2S)-1-[({[(1S)-1-{[(3S,6R,9R,12S)-3,6-bis(2-carbamoylethyl)-9-[(1H-imidazol-2-yl)methyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]-9-methyldecanamide
Traditional NameN-[(1S,2S)-1-[({[(1S)-1-{[(3S,6R,9R,12S)-3,6-bis(2-carbamoylethyl)-9-(1H-imidazol-2-ylmethyl)-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]carbamoyl}ethyl]carbamoyl}methyl)carbamoyl]-2-hydroxypropyl]-9-methyldecanamide
CAS Registry NumberNot Available
SMILES
CC(C)CCCCCCCC(=O)NC(C(C)O)C(=O)NCC(=O)NC(C)C(=O)NC1COC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CC2=NC=CN2)NC1=O
InChI Identifier
InChI=1S/C39H63N11O12/c1-21(2)10-8-6-5-7-9-11-31(54)50-33(23(4)51)38(60)44-19-32(55)45-22(3)34(56)49-27-20-62-39(61)25(13-15-29(41)53)47-35(57)24(12-14-28(40)52)46-36(58)26(48-37(27)59)18-30-42-16-17-43-30/h16-17,21-27,33,51H,5-15,18-20H2,1-4H3,(H2,40,52)(H2,41,53)(H,42,43)(H,44,60)(H,45,55)(H,46,58)(H,47,57)(H,48,59)(H,49,56)(H,50,54)
InChI KeyINIRFNMIJAKSGR-UHFFFAOYSA-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
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.12ALOGPS
logP-4.2ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)10.27ChemAxon
pKa (Strongest Basic)6.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area365.09 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity216.7 m³·mol⁻¹ChemAxon
Polarizability91.52 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA006372  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78444044  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139584888  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References