NP-MRD: Showing NP-Card for Zincmethylphyrin I (NP0014639)

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Record Information

Version

1.0

Created at

2021-01-05 23:45:12 UTC

Updated at

2021-07-15 17:17:49 UTC

NP-MRD ID

NP0014639

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Zincmethylphyrin I

Provided By

NPAtlas

Description

Zincmethylphyrin I is found in Sphingopyxis. It was first documented in 2016 (PMID: 26306814). Based on a literature review very few articles have been published on zinc(2+) ion 3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]Tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaen-4-yl]propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107083D          

 87 90  0  0  0  0            999 V2000
    0.3577    5.7338   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639    4.3593   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081    3.9757   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461    4.8984   -0.3623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4152    5.0846   -1.5490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4753    6.0715   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116    6.5843   -0.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4323    6.4161   -2.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471    2.5125   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104    1.6414   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748    0.4044   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157   -0.5658   -0.0669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615   -1.6544    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082   -2.8061    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065   -2.8544    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -1.9460    0.9887 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143   -2.4312    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723   -1.7871    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843   -0.3706    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521    0.4096   -0.4783 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    1.6797   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    2.8816   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291    3.1575   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793    2.1057   -0.7398 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328    1.7028    0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    2.8657    1.2063 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3754    3.5791    0.2717 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4536    2.8325   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7277    1.6380   -0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095    3.5438   -1.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074    0.3852    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038   -0.0873    1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -3.6533   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112   -4.5904   -0.7263 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2863   -5.3674    0.2810 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2402   -6.2657   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2987   -6.2779   -1.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0816   -7.1048    0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042   -3.9312   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919   -5.1928   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9598   -1.3304    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0934   -2.2164    0.9280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3011   -3.3996    0.0434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4338   -4.2306    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6209   -3.8555    0.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1940   -5.4359    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407   -0.0921    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383    0.6259   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Zn  0  2  0  0  0 15  0  0  0  0  0  0
   -0.1117    6.2771    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589    5.7230   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422    6.2531   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192    5.9074   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897    4.4867    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    5.5889   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465    4.2224   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4218    6.1661   -1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809    2.0696   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -3.6397    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -1.0221    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915   -2.3298    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545    0.0905   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    3.7535   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    2.5539    2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    3.6020    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8121    4.0905   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8250    4.4354    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140    3.5931   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822   -1.0042    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2557    0.6455    2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9809   -0.4548    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -3.8964   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -5.1700   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443   -5.9537    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733   -4.6883    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276   -8.1137    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -5.2038   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192   -6.0312   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635   -5.2593   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226   -2.5248    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0185   -1.6270    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5543   -3.1222   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260   -4.0613    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5065   -5.5120    2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9114    0.7828    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2546    1.6237   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1232    0.1068   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 25 31  2  0  0  0  0
 31 32  1  0  0  0  0
 17 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 13 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 41 47  2  0  0  0  0
 47 48  1  0  0  0  0
 23  2  1  0  0  0  0
 24  9  1  0  0  0  0
 47 11  1  0  0  0  0
 39 15  2  0  0  0  0
 31 19  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
  8 57  1  0  0  0  0
 10 58  1  0  0  0  0
 14 59  1  0  0  0  0
 16 60  1  0  0  0  0
 18 61  1  0  0  0  0
 20 62  1  0  0  0  0
 22 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 30 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 38 76  1  0  0  0  0
 40 77  1  0  0  0  0
 40 78  1  0  0  0  0
 40 79  1  0  0  0  0
 42 80  1  0  0  0  0
 42 81  1  0  0  0  0
 43 82  1  0  0  0  0
 43 83  1  0  0  0  0
 46 84  1  0  0  0  0
 48 85  1  0  0  0  0
 48 86  1  0  0  0  0
 48 87  1  0  0  0  0
M  CHG  1  49   2
M  END

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
    0.3577    5.7338   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639    4.3593   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081    3.9757   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461    4.8984   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152    5.0846   -1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753    6.0715   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116    6.5843   -0.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4323    6.4161   -2.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471    2.5125   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104    1.6414   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748    0.4044   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157   -0.5658   -0.0669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615   -1.6544    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082   -2.8061    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065   -2.8544    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -1.9460    0.9887 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143   -2.4312    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723   -1.7871    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843   -0.3706    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521    0.4096   -0.4783 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    1.6797   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    2.8816   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291    3.1575   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793    2.1057   -0.7398 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328    1.7028    0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    2.8657    1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754    3.5791    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4536    2.8325   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7277    1.6380   -0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095    3.5438   -1.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074    0.3852    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038   -0.0873    1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -3.6533   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112   -4.5904   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863   -5.3674    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -6.2657   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2987   -6.2779   -1.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0816   -7.1048    0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042   -3.9312   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919   -5.1928   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9598   -1.3304    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0934   -2.2164    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3011   -3.3996    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4338   -4.2306    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6209   -3.8555    0.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1940   -5.4359    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407   -0.0921    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383    0.6259   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Zn  0  0  0  0  0 15  0  0  0  0  0  0
   -0.1117    6.2771    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589    5.7230   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422    6.2531   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192    5.9074   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897    4.4867    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    5.5889   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465    4.2224   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4218    6.1661   -1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809    2.0696   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -3.6397    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -1.0221    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915   -2.3298    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545    0.0905   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    3.7535   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    2.5539    2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    3.6020    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8121    4.0905   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8250    4.4354    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140    3.5931   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822   -1.0042    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2557    0.6455    2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9809   -0.4548    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -3.8964   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -5.1700   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443   -5.9537    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733   -4.6883    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276   -8.1137    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -5.2038   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192   -6.0312   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635   -5.2593   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226   -2.5248    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0185   -1.6270    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5543   -3.1222   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260   -4.0613    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5065   -5.5120    2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9114    0.7828    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2546    1.6237   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1232    0.1068   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  2  0
 31 32  1  0
 17 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 33 39  1  0
 39 40  1  0
 13 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 41 47  2  0
 47 48  1  0
 23  2  1  0
 24  9  1  0
 47 11  1  0
 39 15  2  0
 31 19  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  8 57  1  0
 10 58  1  0
 14 59  1  0
 16 60  1  0
 18 61  1  0
 20 62  1  0
 22 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 30 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 34 72  1  0
 34 73  1  0
 35 74  1  0
 35 75  1  0
 38 76  1  0
 40 77  1  0
 40 78  1  0
 40 79  1  0
 42 80  1  0
 42 81  1  0
 43 82  1  0
 43 83  1  0
 46 84  1  0
 48 85  1  0
 48 86  1  0
 48 87  1  0
M  CHG  1  49   2
M  END


  Mrv1652307042107083D          

 87 90  0  0  0  0            999 V2000
    0.3577    5.7338   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639    4.3593   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081    3.9757   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461    4.8984   -0.3623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4152    5.0846   -1.5490 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4753    6.0715   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116    6.5843   -0.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4323    6.4161   -2.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471    2.5125   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104    1.6414   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748    0.4044   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157   -0.5658   -0.0669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615   -1.6544    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082   -2.8061    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065   -2.8544    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -1.9460    0.9887 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143   -2.4312    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723   -1.7871    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843   -0.3706    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521    0.4096   -0.4783 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    1.6797   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    2.8816   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291    3.1575   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793    2.1057   -0.7398 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328    1.7028    0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    2.8657    1.2063 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3754    3.5791    0.2717 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4536    2.8325   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7277    1.6380   -0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095    3.5438   -1.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074    0.3852    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038   -0.0873    1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -3.6533   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112   -4.5904   -0.7263 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2863   -5.3674    0.2810 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2402   -6.2657   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2987   -6.2779   -1.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0816   -7.1048    0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042   -3.9312   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919   -5.1928   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9598   -1.3304    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0934   -2.2164    0.9280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3011   -3.3996    0.0434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4338   -4.2306    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6209   -3.8555    0.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1940   -5.4359    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407   -0.0921    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383    0.6259   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Zn  0  2  0  0  0 15  0  0  0  0  0  0
   -0.1117    6.2771    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589    5.7230   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422    6.2531   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192    5.9074   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897    4.4867    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    5.5889   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465    4.2224   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4218    6.1661   -1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809    2.0696   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -3.6397    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -1.0221    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915   -2.3298    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545    0.0905   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    3.7535   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    2.5539    2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    3.6020    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8121    4.0905   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8250    4.4354    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140    3.5931   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822   -1.0042    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2557    0.6455    2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9809   -0.4548    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -3.8964   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -5.1700   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443   -5.9537    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733   -4.6883    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276   -8.1137    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -5.2038   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192   -6.0312   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635   -5.2593   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226   -2.5248    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0185   -1.6270    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5543   -3.1222   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260   -4.0613    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5065   -5.5120    2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9114    0.7828    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2546    1.6237   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1232    0.1068   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 25 31  2  0  0  0  0
 31 32  1  0  0  0  0
 17 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 13 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 41 47  2  0  0  0  0
 47 48  1  0  0  0  0
 23  2  1  0  0  0  0
 24  9  1  0  0  0  0
 47 11  1  0  0  0  0
 39 15  2  0  0  0  0
 31 19  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
  8 57  1  0  0  0  0
 10 58  1  0  0  0  0
 14 59  1  0  0  0  0
 16 60  1  0  0  0  0
 18 61  1  0  0  0  0
 20 62  1  0  0  0  0
 22 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 30 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 38 76  1  0  0  0  0
 40 77  1  0  0  0  0
 40 78  1  0  0  0  0
 40 79  1  0  0  0  0
 42 80  1  0  0  0  0
 42 81  1  0  0  0  0
 43 82  1  0  0  0  0
 43 83  1  0  0  0  0
 46 84  1  0  0  0  0
 48 85  1  0  0  0  0
 48 86  1  0  0  0  0
 48 87  1  0  0  0  0
M  CHG  1  49   2
M  END
> <DATABASE_ID>
NP0014639

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Zn++].[H]OC(=O)C([H])([H])C([H])([H])C1=C(C2=N\C\1=C([H])/C1=N/C(=C([H])\C3=C(C(=C(N3[H])\C([H])=C3/N([H])/C(=C\2/[H])C(=C3C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])[H])/C(=C1C([H])([H])[H])C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H38N4O8.Zn/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29;/h13-16,37-38H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q;+2/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-;

> <INCHI_KEY>
KLDGAELFBXYMPF-MXOXSBADSA-N

> <FORMULA>
C36H38N4O8Zn

> <MOLECULAR_WEIGHT>
720.1

> <EXACT_MASS>
718.197009

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
73.67484705723197

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
zinc(2+) ion 3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
5.284257090526471

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.8399432999799927

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.436056109989426

> <JCHEM_PKA_STRONGEST_BASIC>
5.131034408108374

> <JCHEM_POLAR_SURFACE_AREA>
206.55999999999995

> <JCHEM_REFRACTIVITY>
176.2558000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zinc(2+) ion 3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
    0.3577    5.7338   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639    4.3593   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081    3.9757   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461    4.8984   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152    5.0846   -1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753    6.0715   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116    6.5843   -0.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4323    6.4161   -2.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471    2.5125   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104    1.6414   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748    0.4044   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157   -0.5658   -0.0669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615   -1.6544    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082   -2.8061    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065   -2.8544    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -1.9460    0.9887 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143   -2.4312    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723   -1.7871    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843   -0.3706    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521    0.4096   -0.4783 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    1.6797   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    2.8816   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291    3.1575   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793    2.1057   -0.7398 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328    1.7028    0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    2.8657    1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754    3.5791    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4536    2.8325   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7277    1.6380   -0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095    3.5438   -1.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074    0.3852    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038   -0.0873    1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -3.6533   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112   -4.5904   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863   -5.3674    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -6.2657   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2987   -6.2779   -1.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0816   -7.1048    0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042   -3.9312   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919   -5.1928   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9598   -1.3304    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0934   -2.2164    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3011   -3.3996    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4338   -4.2306    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6209   -3.8555    0.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1940   -5.4359    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407   -0.0921    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383    0.6259   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Zn  0  0  0  0  0 15  0  0  0  0  0  0
   -0.1117    6.2771    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589    5.7230   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422    6.2531   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192    5.9074   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897    4.4867    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    5.5889   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465    4.2224   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4218    6.1661   -1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809    2.0696   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -3.6397    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -1.0221    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915   -2.3298    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545    0.0905   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    3.7535   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    2.5539    2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    3.6020    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8121    4.0905   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8250    4.4354    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140    3.5931   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822   -1.0042    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2557    0.6455    2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9809   -0.4548    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -3.8964   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -5.1700   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443   -5.9537    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733   -4.6883    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276   -8.1137    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -5.2038   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192   -6.0312   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635   -5.2593   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226   -2.5248    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0185   -1.6270    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5543   -3.1222   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260   -4.0613    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5065   -5.5120    2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9114    0.7828    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2546    1.6237   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1232    0.1068   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  2  0
 31 32  1  0
 17 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 33 39  1  0
 39 40  1  0
 13 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 41 47  2  0
 47 48  1  0
 23  2  1  0
 24  9  1  0
 47 11  1  0
 39 15  2  0
 31 19  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  8 57  1  0
 10 58  1  0
 14 59  1  0
 16 60  1  0
 18 61  1  0
 20 62  1  0
 22 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 30 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 34 72  1  0
 34 73  1  0
 35 74  1  0
 35 75  1  0
 38 76  1  0
 40 77  1  0
 40 78  1  0
 40 79  1  0
 42 80  1  0
 42 81  1  0
 43 82  1  0
 43 83  1  0
 46 84  1  0
 48 85  1  0
 48 86  1  0
 48 87  1  0
M  CHG  1  49   2
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       0.358   5.734  -0.268  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.164   4.359  -0.448  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.408   3.976  -0.504  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.546   4.898  -0.362  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.415   5.085  -1.549  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.475   6.072  -1.163  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.512   6.584  -0.026  0.00  0.00           O+0
HETATM    8  O   UNK     0      -5.432   6.416  -2.094  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.447   2.513  -0.695  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.510   1.641  -0.843  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.775   0.404  -0.319  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.916  -0.566  -0.067  0.00  0.00           N+0
HETATM   13  C   UNK     0      -2.562  -1.654   0.409  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.808  -2.806   0.749  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.407  -2.854   0.646  0.00  0.00           C+0
HETATM   16  N   UNK     0       0.533  -1.946   0.989  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.714  -2.431   0.529  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.972  -1.787   0.452  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.084  -0.371   0.239  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.252   0.410  -0.478  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.623   1.680  -0.232  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.016   2.882  -0.631  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.629   3.158  -0.599  0.00  0.00           C+0
HETATM   24  N   UNK     0      -0.179   2.106  -0.740  0.00  0.00           N+0
HETATM   25  C   UNK     0       3.733   1.703   0.654  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.482   2.866   1.206  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.375   3.579   0.272  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.454   2.833  -0.364  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.728   1.638  -0.234  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.309   3.544  -1.245  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.007   0.385   0.940  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.104  -0.087   1.866  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.516  -3.653  -0.086  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.511  -4.590  -0.726  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.286  -5.367   0.281  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.240  -6.266  -0.400  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.299  -6.278  -1.649  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.082  -7.105   0.304  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.204  -3.931  -0.022  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.392  -5.193  -0.576  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.960  -1.330   0.459  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.093  -2.216   0.928  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.301  -3.400   0.043  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.434  -4.231   0.552  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.621  -3.856   0.376  0.00  0.00           O+0
HETATM   46  O   UNK     0      -6.194  -5.436   1.231  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.141  -0.092   0.029  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.438   0.626  -0.077  0.00  0.00           C+0
HETATM   49 Zn   UNK     0       0.000   0.000   0.000  0.00  0.00          Zn+2
HETATM   50  H   UNK     0      -0.112   6.277   0.577  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.459   5.723  -0.069  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.242   6.253  -1.242  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.219   5.907  -0.023  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.190   4.487   0.458  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.876   5.589  -2.406  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.946   4.222  -1.937  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.422   6.166  -1.944  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.281   2.070  -1.537  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.403  -3.640   1.074  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.369  -1.022   1.586  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.892  -2.330   0.550  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.454   0.091  -1.189  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.570   3.753  -0.994  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.971   2.554   2.150  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.682   3.602   1.549  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.812   4.090  -0.561  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.825   4.435   0.861  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.314   3.593  -1.015  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.682  -1.004   2.389  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.256   0.646   2.654  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.981  -0.455   1.338  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.245  -3.896  -1.235  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.050  -5.170  -1.529  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.544  -5.954   0.880  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.873  -4.688   0.913  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.928  -8.114   0.260  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.121  -5.204  -1.647  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.119  -6.031  -0.046  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.464  -5.259  -0.387  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.823  -2.525   1.959  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.019  -1.627   1.016  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.554  -3.122  -1.002  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.426  -4.061   0.015  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.506  -5.512   2.189  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.911   0.783   0.914  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.255   1.624  -0.523  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.123   0.107  -0.803  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3   23                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5   53   54                                             
CONECT    5    4    6   55   56                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   57                                                       
CONECT    9    3   10   24                                                  
CONECT   10    9   11   58                                                  
CONECT   11   10   12   47                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   41                                                  
CONECT   14   13   15   59                                                  
CONECT   15   14   16   39                                                  
CONECT   16   15   17   60                                                  
CONECT   17   16   18   33                                                  
CONECT   18   17   19   61                                                  
CONECT   19   18   20   31                                                  
CONECT   20   19   21   62                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23   63                                                  
CONECT   23   22   24    2                                                  
CONECT   24   23    9                                                       
CONECT   25   21   26   31                                                  
CONECT   26   25   27   64   65                                             
CONECT   27   26   28   66   67                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   68                                                       
CONECT   31   25   32   19                                                  
CONECT   32   31   69   70   71                                             
CONECT   33   17   34   39                                                  
CONECT   34   33   35   72   73                                             
CONECT   35   34   36   74   75                                             
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   76                                                       
CONECT   39   33   40   15                                                  
CONECT   40   39   77   78   79                                             
CONECT   41   13   42   47                                                  
CONECT   42   41   43   80   81                                             
CONECT   43   42   44   82   83                                             
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   84                                                       
CONECT   47   41   48   11                                                  
CONECT   48   47   85   86   87                                             
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    8                                                            
CONECT   58   10                                                            
CONECT   59   14                                                            
CONECT   60   16                                                            
CONECT   61   18                                                            
CONECT   62   20                                                            
CONECT   63   22                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   30                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
CONECT   76   38                                                            
CONECT   77   40                                                            
CONECT   78   40                                                            
CONECT   79   40                                                            
CONECT   80   42                                                            
CONECT   81   42                                                            
CONECT   82   43                                                            
CONECT   83   43                                                            
CONECT   84   46                                                            
CONECT   85   48                                                            
CONECT   86   48                                                            
CONECT   87   48                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  180    0
END

RDKit          3D

87 90  0  0  0  0  0  0  0  0999 V2000
    0.3577    5.7338   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639    4.3593   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081    3.9757   -0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461    4.8984   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152    5.0846   -1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753    6.0715   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5116    6.5843   -0.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4323    6.4161   -2.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471    2.5125   -0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5104    1.6414   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748    0.4044   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157   -0.5658   -0.0669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615   -1.6544    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8082   -2.8061    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065   -2.8544    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -1.9460    0.9887 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143   -2.4312    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723   -1.7871    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843   -0.3706    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521    0.4096   -0.4783 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    1.6797   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0156    2.8816   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291    3.1575   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793    2.1057   -0.7398 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7328    1.7028    0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    2.8657    1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754    3.5791    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4536    2.8325   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7277    1.6380   -0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095    3.5438   -1.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074    0.3852    0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1038   -0.0873    1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5158   -3.6533   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112   -4.5904   -0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863   -5.3674    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -6.2657   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2987   -6.2779   -1.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0816   -7.1048    0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042   -3.9312   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919   -5.1928   -0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9598   -1.3304    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0934   -2.2164    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3011   -3.3996    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4338   -4.2306    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6209   -3.8555    0.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1940   -5.4359    1.2314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407   -0.0921    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383    0.6259   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Zn  0  0  0  0  0 15  0  0  0  0  0  0
   -0.1117    6.2771    0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4589    5.7230   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2422    6.2531   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2192    5.9074   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897    4.4867    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758    5.5889   -2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465    4.2224   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4218    6.1661   -1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809    2.0696   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -3.6397    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689   -1.0221    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915   -2.3298    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545    0.0905   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698    3.7535   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    2.5539    2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    3.6020    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8121    4.0905   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8250    4.4354    0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140    3.5931   -1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822   -1.0042    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2557    0.6455    2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9809   -0.4548    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -3.8964   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -5.1700   -1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443   -5.9537    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733   -4.6883    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276   -8.1137    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -5.2038   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192   -6.0312   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635   -5.2593   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226   -2.5248    1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0185   -1.6270    1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5543   -3.1222   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4260   -4.0613    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5065   -5.5120    2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9114    0.7828    0.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2546    1.6237   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1232    0.1068   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  2  0
 31 32  1  0
 17 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 33 39  1  0
 39 40  1  0
 13 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 41 47  2  0
 47 48  1  0
 23  2  1  0
 24  9  1  0
 47 11  1  0
 39 15  2  0
 31 19  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  8 57  1  0
 10 58  1  0
 14 59  1  0
 16 60  1  0
 18 61  1  0
 20 62  1  0
 22 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 30 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 34 72  1  0
 34 73  1  0
 35 74  1  0
 35 75  1  0
 38 76  1  0
 40 77  1  0
 40 78  1  0
 40 79  1  0
 42 80  1  0
 42 81  1  0
 43 82  1  0
 43 83  1  0
 46 84  1  0
 48 85  1  0
 48 86  1  0
 48 87  1  0
M  CHG  1  49   2
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Zinc(2+) ion 3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1,.1,.1,]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaen-4-yl]propanoate	Generator

Chemical Formula

C₃₆H₃₈N₄O₈Zn

Average Mass

720.1000 Da

Monoisotopic Mass

718.19701 Da

IUPAC Name

zinc(2+) ion 3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[Zn++].CC1=C(CCC(O)=O)/C2=C/C3=N\C(=C/C4=N\C(=C/C5=C(C)C(CCC(O)=O)=C(N5)\C=C\1/N\2)\C(CCC(O)=O)=C4C)\C(CCC(O)=O)=C3C

InChI Identifier

InChI=1S/C36H38N4O8.Zn/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29;/h13-16,37-38H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q;+2/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15-;

InChI Key

KLDGAELFBXYMPF-MXOXSBADSA-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
Sphingopyxis	NPAtlas	26306814

Chemical Taxonomy

Classification

Not classified

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	2.53	ALOGPS
logP	5.28	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	5.13	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	206.56 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	176.26 m³·mol⁻¹	ChemAxon
Polarizability	73.67 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA021470

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9379933

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

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References

General References

Bhuiyan MN, Takai R, Mitsuhashi S, Shigetomi K, Tanaka Y, Kamagata Y, Ubukata M: Zincmethylphyrins and coproporphyrins, novel growth factors released by Sphingopyxis sp., enable laboratory cultivation of previously uncultured Leucobacter sp. through interspecies mutualism. J Antibiot (Tokyo). 2016 Feb;69(2):97-103. doi: 10.1038/ja.2015.87. Epub 2015 Aug 26. [PubMed:26306814 ]

Showing NP-Card for Zincmethylphyrin I (NP0014639)

MOL for NP0014639 (Zincmethylphyrin I)

3D MOL for NP0014639 (Zincmethylphyrin I)

3D SDF for NP0014639 (Zincmethylphyrin I)

3D-SDF for NP0014639 (Zincmethylphyrin I)

PDB for NP0014639 (Zincmethylphyrin I)

3D PDB for NP0014639 (Zincmethylphyrin I)

SMILES for NP0014639 (Zincmethylphyrin I)

INCHI for NP0014639 (Zincmethylphyrin I)

Structure for NP0014639 (Zincmethylphyrin I)

3D Structure for NP0014639 (Zincmethylphyrin I)