NP-MRD: Showing NP-Card for IC-202-A (NP0001579)

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Record Information

Version

2.0

Created at

2020-09-23 01:57:16 UTC

Updated at

2021-08-10 02:55:24 UTC

NP-MRD ID

NP0001579

Secondary Accession Numbers

None

Natural Product Identification

Common Name

IC-202-A

Provided By

NPAtlas

Description

N-{5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}butanimine oxide belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. IC-202-A is found in Streptoalloteichus. Based on a literature review very few articles have been published on N-{5-[(3-{[5-({3-[(5-aminopentyl)(hydroxy)carbamoyl]-1-hydroxypropylidene}amino)pentyl](hydroxy)carbamoyl}-1-hydroxypropylidene)amino]pentyl}butanimine oxide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117043D          

 92 91  0  0  0  0            999 V2000
  -12.4878    0.7384   -1.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8773    0.1240   -3.2116 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3557   -1.2779   -2.9014 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3115   -1.0918   -1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1918   -1.7099   -1.8433 N   0  3  0  0  0  4  0  0  0  0  0  0
   -9.0139   -2.5737   -2.9275 O   0  5  0  0  0  1  0  0  0  0  0  0
   -8.1712   -1.6014   -0.8316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2528   -0.3356   -0.0172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0053    0.8524   -0.8969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1062    2.1747   -0.2345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2349    2.5314    0.8752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8576    2.6451    0.7084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8854    1.7079    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0284    0.5003    0.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689    2.2272    0.3035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4775    1.0936    0.2248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1269    1.7660    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361    2.5544   -0.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    1.5127    1.2247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    0.6473    2.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928    2.1430    1.2914 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1794    1.3227    0.6495 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4963    2.0954    0.6980 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8761    2.5277    2.0456 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1002    1.6060    3.1505 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1558    0.7008    3.2073 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5790   -0.3500    2.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647   -0.6181    1.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7753   -1.1691    2.7189 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2276   -2.1280    1.6824 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3758   -2.8675    2.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4754   -2.9069    3.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3320   -3.5164    1.4786 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2917   -4.2529    2.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -3.4196    0.0413 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3567   -2.2761   -0.3560 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5061   -2.2419   -1.8358 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2601   -2.0013   -2.6124 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6319   -0.6498   -2.2693 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4421   -0.4909   -3.1210 N   0  0  1  0  0  0  0  0  0  0  0  0
  -11.7132    1.2807   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3631    1.3770   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8801   -0.0903   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0635    0.7891   -3.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6811    0.0947   -3.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9236   -1.6789   -3.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1443   -1.9510   -2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5580   -0.4233   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1983   -1.6207   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2330   -2.4930   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4956   -0.4109    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2469   -0.2650    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7972    0.8347   -1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0113    0.7043   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2020    2.3134    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9967    2.9719   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6882    3.4913    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4458    1.7979    1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4559    3.6724    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937    2.8483    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    2.8596   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186    0.5365   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    0.4214    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567   -0.2844    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734    3.1238    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662    2.4115    2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597    1.1857   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247    0.3348    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    1.6237    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    3.0529    0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8132    3.1770    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251    3.3139    2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501    2.2738    4.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    1.0541    3.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8092    0.8086    4.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6231   -0.4210    2.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6981   -1.6642    3.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4161   -2.9102    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4653   -1.6518    0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0968   -5.2227    1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4266   -3.1672   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8174   -4.3839   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9111   -1.3083   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3186   -2.3952    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9087   -3.2518   -2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2810   -1.4564   -2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4878   -2.0502   -3.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751   -2.7716   -2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3497    0.1575   -2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480   -0.6793   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122    0.3611   -2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7803   -0.3126   -4.1116 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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  4 48  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
 10 55  1  0  0  0  0
 10 56  1  0  0  0  0
 11 57  1  0  0  0  0
 11 58  1  0  0  0  0
 12 59  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 16 62  1  0  0  0  0
 16 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  0  0  0  0
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 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
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 26 75  1  0  0  0  0
 29 76  1  0  0  0  0
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 34 80  1  0  0  0  0
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 37 86  1  0  0  0  0
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 38 88  1  0  0  0  0
 39 89  1  0  0  0  0
 39 90  1  0  0  0  0
 40 91  1  0  0  0  0
 40 92  1  0  0  0  0
M  CHG  2   5   1   6  -1
M  END

     RDKit          3D

 92 91  0  0  0  0  0  0  0  0999 V2000
  -12.4878    0.7384   -1.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8773    0.1240   -3.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3557   -1.2779   -2.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3115   -1.0918   -1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1918   -1.7099   -1.8433 N   0  0  0  0  0  4  0  0  0  0  0  0
   -9.0139   -2.5737   -2.9275 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.1712   -1.6014   -0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2528   -0.3356   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0053    0.8524   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1062    2.1747   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2349    2.5314    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8576    2.6451    0.7084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8854    1.7079    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0284    0.5003    0.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689    2.2272    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775    1.0936    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269    1.7660    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361    2.5544   -0.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    1.5127    1.2247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    0.6473    2.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928    2.1430    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794    1.3227    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963    2.0954    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    2.5277    2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002    1.6060    3.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558    0.7008    3.2073 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5790   -0.3500    2.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647   -0.6181    1.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7753   -1.1691    2.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2276   -2.1280    1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3758   -2.8675    2.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4754   -2.9069    3.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3320   -3.5164    1.4786 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2917   -4.2529    2.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -3.4196    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3567   -2.2761   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5061   -2.2419   -1.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2601   -2.0013   -2.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6319   -0.6498   -2.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4421   -0.4909   -3.1210 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7132    1.2807   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3631    1.3770   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8801   -0.0903   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0635    0.7891   -3.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6811    0.0947   -3.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9236   -1.6789   -3.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1443   -1.9510   -2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5580   -0.4233   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1983   -1.6207   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2330   -2.4930   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4956   -0.4109    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2469   -0.2650    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7972    0.8347   -1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0113    0.7043   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39 90  1  0
 40 91  1  0
 40 92  1  0
M  CHG  2   5   1   6  -1
M  END


  Mrv1652307012117043D          

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 40 92  1  0  0  0  0
M  CHG  2   5   1   6  -1
M  END
> <DATABASE_ID>
NP0001579

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C(=O)C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](\[O-])=C(/[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H52N6O7/c1-2-3-20-31(38)21-10-5-8-18-29-24(34)14-16-27(37)33(40)23-12-6-9-19-30-25(35)13-15-26(36)32(39)22-11-4-7-17-28/h20,39-40H,2-19,21-23,28H2,1H3,(H,29,34)(H,30,35)/b31-20-

> <INCHI_KEY>
ANTPZYRJTJVDSW-GTWSWNCMSA-N

> <FORMULA>
C27H52N6O7

> <MOLECULAR_WEIGHT>
572.748

> <EXACT_MASS>
572.389748038

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
64.75106486429138

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-(5-{3-[(5-{3-[(5-aminopentyl)(hydroxy)carbamoyl]propanamido}pentyl)(hydroxy)carbamoyl]propanamido}pentyl)(butylidene)oxidoazanium

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
-3.22918936952889

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
8.3207625901288

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.835384771538608

> <JCHEM_PKA_STRONGEST_BASIC>
10.22259146519352

> <JCHEM_POLAR_SURFACE_AREA>
191.37

> <JCHEM_REFRACTIVITY>
155.18069999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-(5-{3-[(5-{3-[(5-aminopentyl)(hydroxy)carbamoyl]propanamido}pentyl)(hydroxy)carbamoyl]propanamido}pentyl)(butylidene)oxidoazanium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 91  0  0  0  0  0  0  0  0999 V2000
  -12.4878    0.7384   -1.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8773    0.1240   -3.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3557   -1.2779   -2.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3115   -1.0918   -1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1918   -1.7099   -1.8433 N   0  0  0  0  0  4  0  0  0  0  0  0
   -9.0139   -2.5737   -2.9275 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.1712   -1.6014   -0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2528   -0.3356   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0053    0.8524   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1062    2.1747   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2349    2.5314    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8576    2.6451    0.7084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8854    1.7079    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0284    0.5003    0.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689    2.2272    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775    1.0936    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269    1.7660    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361    2.5544   -0.7616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    1.5127    1.2247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    0.6473    2.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928    2.1430    1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794    1.3227    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963    2.0954    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    2.5277    2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002    1.6060    3.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558    0.7008    3.2073 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5790   -0.3500    2.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647   -0.6181    1.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7753   -1.1691    2.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2276   -2.1280    1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3758   -2.8675    2.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4754   -2.9069    3.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3320   -3.5164    1.4786 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2917   -4.2529    2.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283   -3.4196    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3567   -2.2761   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5061   -2.2419   -1.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2601   -2.0013   -2.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6319   -0.6498   -2.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4421   -0.4909   -3.1210 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7132    1.2807   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3631    1.3770   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8801   -0.0903   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0635    0.7891   -3.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6811    0.0947   -3.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9236   -1.6789   -3.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1443   -1.9510   -2.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5580   -0.4233   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1983   -1.6207   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2330   -2.4930   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4956   -0.4109    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2469   -0.2650    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7972    0.8347   -1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0113    0.7043   -1.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2020    2.3134    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9967    2.9719   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6882    3.4913    1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4458    1.7979    1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4559    3.6724    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937    2.8483    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    2.8596   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186    0.5365   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    0.4214    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567   -0.2844    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734    3.1238    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662    2.4115    2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597    1.1857   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247    0.3348    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    1.6237    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    3.0529    0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8132    3.1770    1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1251    3.3139    2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501    2.2738    4.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    1.0541    3.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8092    0.8086    4.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6231   -0.4210    2.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6981   -1.6642    3.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4161   -2.9102    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4653   -1.6518    0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0968   -5.2227    1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4266   -3.1672   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8174   -4.3839   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9111   -1.3083   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3186   -2.3952    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9087   -3.2518   -2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2810   -1.4564   -2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4878   -2.0502   -3.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751   -2.7716   -2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3497    0.1575   -2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480   -0.6793   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122    0.3611   -2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7803   -0.3126   -4.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  0
 36 84  1  0
 37 85  1  0
 37 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
 39 90  1  0
 40 91  1  0
 40 92  1  0
M  CHG  2   5   1   6  -1
M  END

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     -12.488   0.738  -1.959  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.877   0.124  -3.212  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.356  -1.278  -2.901  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.312  -1.092  -1.831  0.00  0.00           C+0
HETATM    5  N   UNK     0      -9.192  -1.710  -1.843  0.00  0.00           N+1
HETATM    6  O   UNK     0      -9.014  -2.574  -2.928  0.00  0.00           O-1
HETATM    7  C   UNK     0      -8.171  -1.601  -0.832  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.253  -0.336  -0.017  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.005   0.852  -0.897  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.106   2.175  -0.235  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.235   2.531   0.875  0.00  0.00           C+0
HETATM   12  N   UNK     0      -5.858   2.645   0.708  0.00  0.00           N+0
HETATM   13  C   UNK     0      -4.885   1.708   0.411  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.028   0.500   0.227  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.469   2.227   0.304  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.478   1.094   0.225  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.127   1.766   0.190  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.836   2.554  -0.762  0.00  0.00           O+0
HETATM   19  N   UNK     0      -0.196   1.513   1.225  0.00  0.00           N+0
HETATM   20  O   UNK     0      -0.535   0.647   2.207  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.093   2.143   1.291  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.179   1.323   0.650  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.496   2.095   0.698  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.876   2.528   2.046  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.100   1.606   3.151  0.00  0.00           C+0
HETATM   26  N   UNK     0       5.156   0.701   3.207  0.00  0.00           N+0
HETATM   27  C   UNK     0       5.579  -0.350   2.371  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.965  -0.618   1.329  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.775  -1.169   2.719  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.228  -2.128   1.682  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.376  -2.868   2.235  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.475  -2.907   3.511  0.00  0.00           O+0
HETATM   33  N   UNK     0       9.332  -3.516   1.479  0.00  0.00           N+0
HETATM   34  O   UNK     0      10.292  -4.253   2.131  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.428  -3.420   0.041  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.357  -2.276  -0.356  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.506  -2.242  -1.836  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.260  -2.001  -2.612  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.632  -0.650  -2.269  0.00  0.00           C+0
HETATM   40  N   UNK     0       7.442  -0.491  -3.121  0.00  0.00           N+0
HETATM   41  H   UNK     0     -11.713   1.281  -1.372  0.00  0.00           H+0
HETATM   42  H   UNK     0     -13.363   1.377  -2.189  0.00  0.00           H+0
HETATM   43  H   UNK     0     -12.880  -0.090  -1.345  0.00  0.00           H+0
HETATM   44  H   UNK     0     -11.063   0.789  -3.542  0.00  0.00           H+0
HETATM   45  H   UNK     0     -12.681   0.095  -3.994  0.00  0.00           H+0
HETATM   46  H   UNK     0     -10.924  -1.679  -3.835  0.00  0.00           H+0
HETATM   47  H   UNK     0     -12.144  -1.951  -2.579  0.00  0.00           H+0
HETATM   48  H   UNK     0     -10.558  -0.423  -1.026  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.198  -1.621  -1.345  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.233  -2.493  -0.167  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.496  -0.411   0.787  0.00  0.00           H+0
HETATM   52  H   UNK     0      -9.247  -0.265   0.504  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.797   0.835  -1.719  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.011   0.704  -1.409  0.00  0.00           H+0
HETATM   55  H   UNK     0      -9.202   2.313   0.070  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.997   2.972  -1.075  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.688   3.491   1.333  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.446   1.798   1.750  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.456   3.672   0.836  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.194   2.848   1.180  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.378   2.860  -0.619  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.619   0.537  -0.754  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.534   0.421   1.065  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.557  -0.284   1.856  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.973   3.124   0.725  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.366   2.412   2.345  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.960   1.186  -0.448  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.225   0.335   1.097  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.251   1.624   0.063  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.241   3.053   0.122  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.813   3.177   1.915  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.125   3.314   2.388  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.150   2.274   4.094  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.122   1.054   3.367  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.809   0.809   4.083  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.623  -0.421   2.836  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.698  -1.664   3.689  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.416  -2.910   1.540  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.465  -1.652   0.705  0.00  0.00           H+0
HETATM   80  H   UNK     0      10.097  -5.223   1.993  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.427  -3.167  -0.353  0.00  0.00           H+0
HETATM   82  H   UNK     0       9.817  -4.384  -0.332  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.911  -1.308  -0.014  0.00  0.00           H+0
HETATM   84  H   UNK     0      11.319  -2.395   0.158  0.00  0.00           H+0
HETATM   85  H   UNK     0      10.909  -3.252  -2.151  0.00  0.00           H+0
HETATM   86  H   UNK     0      11.281  -1.456  -2.121  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.488  -2.050  -3.681  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.475  -2.772  -2.425  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.350   0.158  -2.448  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.248  -0.679  -1.237  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.912   0.361  -2.779  0.00  0.00           H+0
HETATM   92  H   UNK     0       7.780  -0.313  -4.112  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   44   45                                             
CONECT    3    2    4   46   47                                             
CONECT    4    3    5   48                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   49   50                                             
CONECT    8    7    9   51   52                                             
CONECT    9    8   10   53   54                                             
CONECT   10    9   11   55   56                                             
CONECT   11   10   12   57   58                                             
CONECT   12   11   13   59                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   60   61                                             
CONECT   16   15   17   62   63                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19   64                                                       
CONECT   21   19   22   65   66                                             
CONECT   22   21   23   67   68                                             
CONECT   23   22   24   69   70                                             
CONECT   24   23   25   71   72                                             
CONECT   25   24   26   73   74                                             
CONECT   26   25   27   75                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   76   77                                             
CONECT   30   29   31   78   79                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33   80                                                       
CONECT   35   33   36   81   82                                             
CONECT   36   35   37   83   84                                             
CONECT   37   36   38   85   86                                             
CONECT   38   37   39   87   88                                             
CONECT   39   38   40   89   90                                             
CONECT   40   39   91   92                                                  
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  182    0
END

RDKit          3D

92 91  0  0  0  0  0  0  0  0999 V2000
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  -11.3557   -1.2779   -2.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1794    1.3227    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963    2.0954    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8761    2.5277    2.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002    1.6060    3.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2276   -2.1280    1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3758   -2.8675    2.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4754   -2.9069    3.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3320   -3.5164    1.4786 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2917   -4.2529    2.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3567   -2.2761   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5061   -2.2419   -1.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2601   -2.0013   -2.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6319   -0.6498   -2.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4421   -0.4909   -3.1210 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.3631    1.3770   -2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8801   -0.0903   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0635    0.7891   -3.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6811    0.0947   -3.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5580   -0.4233   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6186    0.5365   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5567   -0.2844    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 20 64  1  0
 21 65  1  0
 21 66  1  0
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  0
 36 84  1  0
 37 85  1  0
 37 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
 39 90  1  0
 40 91  1  0
 40 92  1  0
M  CHG  2   5   1   6  -1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₅₂N₆O₇

Average Mass

572.7480 Da

Monoisotopic Mass

572.38975 Da

IUPAC Name

(Z)-(5-{3-[(5-{3-[(5-aminopentyl)(hydroxy)carbamoyl]propanamido}pentyl)(hydroxy)carbamoyl]propanamido}pentyl)(butylidene)oxidoazanium

Traditional Name

(Z)-(5-{3-[(5-{3-[(5-aminopentyl)(hydroxy)carbamoyl]propanamido}pentyl)(hydroxy)carbamoyl]propanamido}pentyl)(butylidene)oxidoazanium

CAS Registry Number

Not Available

SMILES

[H]ON(C(=O)C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[N+](\[O-])=C(/[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]

InChI Identifier

InChI=1S/C27H52N6O7/c1-2-3-20-31(38)21-10-5-8-18-29-24(34)14-16-27(37)33(40)23-12-6-9-19-30-25(35)13-15-26(36)32(39)22-11-4-7-17-28/h20,39-40H,2-19,21-23,28H2,1H3,(H,29,34)(H,30,35)/b31-20-

InChI Key

ANTPZYRJTJVDSW-GTWSWNCMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptoalloteichus	NPAtlas	10092193

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Amino acid or derivatives
Carboxamide group
Hydroxamic acid
Nitrone
Secondary carboxylic acid amide
Shiff base
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic salt
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Organic oxygen compound
Amine
Organic nitrogen compound
Organic zwitterion
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.72	ALOGPS
logP	-3.2	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	7.84	ChemAxon
pKa (Strongest Basic)	10.22	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	191.37 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	155.18 m³·mol⁻¹	ChemAxon
Polarizability	64.75 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA002883

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8091762

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9916114

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for IC-202-A (NP0001579)

MOL for NP0001579 (IC-202-A)

3D MOL for NP0001579 (IC-202-A)

3D SDF for NP0001579 (IC-202-A)

3D-SDF for NP0001579 (IC-202-A)

PDB for NP0001579 (IC-202-A)

3D PDB for NP0001579 (IC-202-A)

SMILES for NP0001579 (IC-202-A)

INCHI for NP0001579 (IC-202-A)

Structure for NP0001579 (IC-202-A)

3D Structure for NP0001579 (IC-202-A)