NP-MRD: Showing NP-Card for Spumigin E (NP0008683)

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Record Information

Version

2.0

Created at

2020-12-09 06:13:04 UTC

Updated at

2021-07-15 17:01:07 UTC

NP-MRD ID

NP0008683

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Spumigin E

Provided By

NPAtlas

Description

SPUMIGIN E belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Spumigin E is found in Nodularia spumigena. Spumigin E was first documented in 2009 (PMID: 19691450). Based on a literature review very few articles have been published on SPUMIGIN E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119573D          

 86 88  0  0  0  0            999 V2000
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    3.2520    0.3279    1.3917 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888    1.1674    1.3931 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4581    0.3349    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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   -0.8019   -2.9738    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781   -2.1284    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175   -1.6709   -1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -2.6308   -2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7223   -2.8075   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8734   -4.9203   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7896   -7.8180   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -7.0482   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -4.9197   -1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323    1.0020   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6343    1.1819   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615    2.7676   -2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9554    1.5207    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372    2.5836    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856    4.7216   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8319    6.7217   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8337    7.2311   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3517    4.2316   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9652    2.2763   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149   -2.1954    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -2.8742    0.1385 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 21 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 18 44  1  0
 44  2  1  0
 30 24  1  0
 43 37  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  1
  3 49  1  0
  3 50  1  0
  4 51  1  1
  7 52  1  0
  8 53  1  1
  9 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 21 65  1  6
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 26 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 34 76  1  6
 35 77  1  0
 36 78  1  0
 36 79  1  0
 38 80  1  0
 39 81  1  0
 41 82  1  0
 42 83  1  0
 43 84  1  0
 44 85  1  0
 44 86  1  0
M  END


  Mrv1652307012119573D          

 86 88  0  0  0  0            999 V2000
    2.4562   -4.4392    2.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853   -3.3084    2.3068 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7680   -2.2656    3.4054 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5245   -0.9250    2.7797 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7318   -0.0961    2.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083    0.2312    3.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520    0.3279    1.3917 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888    1.1674    1.3931 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4581    0.3349    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812   -0.7490    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.4201    0.7034 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9964    3.5259    0.5707 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2453    3.2585   -0.1764 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9361    2.7786   -1.5003 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181    2.2364   -2.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4452    1.7856   -3.5544 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1414    2.1136   -1.7630 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437   -1.2691    1.4698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935   -0.5272    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    0.5294    1.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396   -0.8419   -0.4188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4898   -2.1609   -0.2473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1123   -2.5039   -1.5718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8659   -3.7769   -1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742   -3.7179   -1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516   -4.9304   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1989   -6.1088   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192   -7.3578   -1.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642   -6.1400   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741   -4.9531   -1.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    0.2025   -0.7967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.3554   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654   -0.4435    0.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971    1.5372   -1.0258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0168    2.3871   -1.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847    2.2537    0.1930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1778    3.4288   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5518    4.6508   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3127    5.7455   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6704    5.5979   -0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4281    6.7289   -1.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2751    4.3645   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207    3.2708   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109   -2.4237    1.0917 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1328   -4.4895    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571   -5.4303    2.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -4.3022    3.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381   -3.6546    2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -2.4506    4.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875   -2.4300    3.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990   -0.3709    3.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476    0.1077    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    1.3507    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    0.5506    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    2.8285    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    2.1458   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    3.8930    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747    4.3911    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9540    2.6397    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7577    4.2888   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9289    0.8846   -3.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6718    2.3334   -4.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4151    1.2903   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8418    2.8447   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -0.9660   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019   -2.9738    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781   -2.1284    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175   -1.6709   -1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -2.6308   -2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7223   -2.8075   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8734   -4.9203   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7896   -7.8180   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -7.0482   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -4.9197   -1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323    1.0020   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6343    1.1819   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615    2.7676   -2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9554    1.5207    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372    2.5836    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856    4.7216   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8319    6.7217   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8337    7.2311   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3517    4.2316   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9652    2.2763   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149   -2.1954    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -2.8742    0.1385 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  1  0  0  0  0
  5  6  2  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  2  0  0  0  0
  8 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 18 44  1  0  0  0  0
 44  2  1  0  0  0  0
 30 24  1  0  0  0  0
 43 37  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  1  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  4 51  1  1  0  0  0
  7 52  1  0  0  0  0
  8 53  1  1  0  0  0
  9 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 63  1  0  0  0  0
 17 64  1  0  0  0  0
 21 65  1  6  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 34 76  1  6  0  0  0
 35 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 38 80  1  0  0  0  0
 39 81  1  0  0  0  0
 41 82  1  0  0  0  0
 42 83  1  0  0  0  0
 43 84  1  0  0  0  0
 44 85  1  0  0  0  0
 44 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008683

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@]([H])(O[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C(=O)N1C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C([H])=O)C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H42N6O7/c1-19-15-26(28(42)35-22(18-38)3-2-14-34-31(32)33)37(17-19)30(44)25(13-8-20-4-9-23(39)10-5-20)36-29(43)27(41)16-21-6-11-24(40)12-7-21/h4-7,9-12,18-19,22,25-27,39-41H,2-3,8,13-17H2,1H3,(H,35,42)(H,36,43)(H4,32,33,34)/t19-,22+,25+,26-,27+/m0/s1

> <INCHI_KEY>
GNEMRCVXTBTWCG-NBJYBXKZSA-N

> <FORMULA>
C31H42N6O7

> <MOLECULAR_WEIGHT>
610.712

> <EXACT_MASS>
610.311497716

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
65.5360593409468

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-N-[(2R)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]-1-[(2R)-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-4-(4-hydroxyphenyl)butanoyl]-4-methylpyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
-0.19601808187872594

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.793232747749704

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.19896007498119

> <JCHEM_PKA_STRONGEST_BASIC>
11.245902780890095

> <JCHEM_POLAR_SURFACE_AREA>
220.66999999999996

> <JCHEM_REFRACTIVITY>
162.90109999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-N-[(2R)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]-1-[(2R)-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-4-(4-hydroxyphenyl)butanoyl]-4-methylpyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 88  0  0  0  0  0  0  0  0999 V2000
    2.4562   -4.4392    2.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853   -3.3084    2.3068 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7680   -2.2656    3.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -0.9250    2.7797 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7318   -0.0961    2.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083    0.2312    3.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520    0.3279    1.3917 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888    1.1674    1.3931 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4581    0.3349    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812   -0.7490    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.4201    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    3.5259    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2453    3.2585   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361    2.7786   -1.5003 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181    2.2364   -2.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4452    1.7856   -3.5544 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1414    2.1136   -1.7630 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5517    0.5294    1.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4898   -2.1609   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123   -2.5039   -1.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659   -3.7769   -1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742   -3.7179   -1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516   -4.9304   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1989   -6.1088   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192   -7.3578   -1.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642   -6.1400   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741   -4.9531   -1.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    0.2025   -0.7967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.3554   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654   -0.4435    0.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971    1.5372   -1.0258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0168    2.3871   -1.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847    2.2537    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1778    3.4288   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5518    4.6508   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3127    5.7455   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6704    5.5979   -0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4281    6.7289   -1.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2751    4.3645   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207    3.2708   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109   -2.4237    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328   -4.4895    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571   -5.4303    2.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -4.3022    3.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381   -3.6546    2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -2.4506    4.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875   -2.4300    3.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990   -0.3709    3.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8476    0.1077    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    1.3507    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    0.5506    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    2.8285    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    2.1458   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    3.8930    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747    4.3911    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9540    2.6397    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7577    4.2888   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9289    0.8846   -3.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6718    2.3334   -4.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4151    1.2903   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8418    2.8447   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -0.9660   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019   -2.9738    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781   -2.1284    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175   -1.6709   -1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -2.6308   -2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7223   -2.8075   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8734   -4.9203   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7896   -7.8180   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -7.0482   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -4.9197   -1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323    1.0020   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6343    1.1819   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615    2.7676   -2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9554    1.5207    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372    2.5836    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856    4.7216   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8319    6.7217   -0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8337    7.2311   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3517    4.2316   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9652    2.2763   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149   -2.1954    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -2.8742    0.1385 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 21 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 18 44  1  0
 44  2  1  0
 30 24  1  0
 43 37  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  1
  3 49  1  0
  3 50  1  0
  4 51  1  1
  7 52  1  0
  8 53  1  1
  9 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 21 65  1  6
 22 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 25 70  1  0
 26 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 31 75  1  0
 34 76  1  6
 35 77  1  0
 36 78  1  0
 36 79  1  0
 38 80  1  0
 39 81  1  0
 41 82  1  0
 42 83  1  0
 43 84  1  0
 44 85  1  0
 44 86  1  0
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       2.456  -4.439   2.402  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.485  -3.308   2.307  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.768  -2.266   3.405  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.525  -0.925   2.780  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.732  -0.096   2.611  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.308   0.231   3.705  0.00  0.00           O+0
HETATM    7  N   UNK     0       3.252   0.328   1.392  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.489   1.167   1.393  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.458   0.335   0.657  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.081  -0.749   0.159  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.057   2.420   0.703  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.996   3.526   0.571  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.245   3.259  -0.176  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.936   2.779  -1.500  0.00  0.00           N+0
HETATM   15  C   UNK     0       6.818   2.236  -2.261  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.445   1.786  -3.554  0.00  0.00           N+0
HETATM   17  N   UNK     0       8.141   2.114  -1.763  0.00  0.00           N+0
HETATM   18  N   UNK     0       0.944  -1.269   1.470  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.094  -0.527   0.867  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.552   0.529   1.452  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.740  -0.842  -0.419  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.490  -2.161  -0.247  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.112  -2.504  -1.572  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.866  -3.777  -1.413  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.174  -3.718  -1.041  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.852  -4.930  -0.902  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.199  -6.109  -1.136  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.819  -7.358  -1.015  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.864  -6.140  -1.514  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.174  -4.953  -1.658  0.00  0.00           C+0
HETATM   31  N   UNK     0      -1.656   0.203  -0.797  0.00  0.00           N+0
HETATM   32  C   UNK     0      -3.010   0.355  -0.510  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.665  -0.444   0.173  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.797   1.537  -1.026  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.017   2.387  -1.772  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.385   2.254   0.193  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.178   3.429  -0.172  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.552   4.651  -0.265  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.313   5.745  -0.608  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.670   5.598  -0.848  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.428   6.729  -1.196  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.275   4.364  -0.749  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.521   3.271  -0.408  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.711  -2.424   1.092  0.00  0.00           C+0
HETATM   45  H   UNK     0       3.133  -4.489   1.525  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.957  -5.430   2.546  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.090  -4.302   3.317  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.438  -3.655   2.341  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.060  -2.451   4.253  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.788  -2.430   3.750  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.799  -0.371   3.404  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.848   0.108   0.489  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.820   1.351   2.413  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.492   0.551   0.489  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.130   2.829   1.237  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.633   2.146  -0.327  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.245   3.893   1.630  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.475   4.391   0.059  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.954   2.640   0.345  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.758   4.289  -0.365  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.929   0.885  -3.695  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.672   2.333  -4.401  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.415   1.290  -1.198  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.842   2.845  -1.960  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.013  -0.966  -1.264  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.802  -2.974   0.107  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.278  -2.128   0.515  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.717  -1.671  -1.931  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.310  -2.631  -2.363  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.722  -2.808  -0.847  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.873  -4.920  -0.614  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.790  -7.818  -0.123  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.324  -7.048  -1.705  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.129  -4.920  -1.951  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.232   1.002  -1.399  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.634   1.182  -1.658  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.462   2.768  -2.555  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.955   1.521   0.796  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.537   2.584   0.830  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.486   4.722  -0.068  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.832   6.722  -0.686  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.834   7.231  -0.408  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.352   4.232  -0.937  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.965   2.276  -0.319  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.815  -2.195   1.115  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.509  -2.874   0.139  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3   44   48                                             
CONECT    3    2    4   49   50                                             
CONECT    4    3    5   18   51                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   52                                                  
CONECT    8    7    9   11   53                                             
CONECT    9    8   10   54                                                  
CONECT   10    9                                                            
CONECT   11    8   12   55   56                                             
CONECT   12   11   13   57   58                                             
CONECT   13   12   14   59   60                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   61   62                                                  
CONECT   17   15   63   64                                                  
CONECT   18    4   19   44                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   31   65                                             
CONECT   22   21   23   66   67                                             
CONECT   23   22   24   68   69                                             
CONECT   24   23   25   30                                                  
CONECT   25   24   26   70                                                  
CONECT   26   25   27   71                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   72                                                       
CONECT   29   27   30   73                                                  
CONECT   30   29   24   74                                                  
CONECT   31   21   32   75                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36   76                                             
CONECT   35   34   77                                                       
CONECT   36   34   37   78   79                                             
CONECT   37   36   38   43                                                  
CONECT   38   37   39   80                                                  
CONECT   39   38   40   81                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   82                                                       
CONECT   42   40   43   83                                                  
CONECT   43   42   37   84                                                  
CONECT   44   18    2   85   86                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   31                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   36                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   41                                                            
CONECT   83   42                                                            
CONECT   84   43                                                            
CONECT   85   44                                                            
CONECT   86   44                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  176    0
END

RDKit          3D

86 88  0  0  0  0  0  0  0  0999 V2000
    2.4562   -4.4392    2.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853   -3.3084    2.3068 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7680   -2.2656    3.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -0.9250    2.7797 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7318   -0.0961    2.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083    0.2312    3.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520    0.3279    1.3917 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888    1.1674    1.3931 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4581    0.3349    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812   -0.7490    0.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.4201    0.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    3.5259    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2453    3.2585   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361    2.7786   -1.5003 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181    2.2364   -2.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4452    1.7856   -3.5544 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1414    2.1136   -1.7630 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437   -1.2691    1.4698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935   -0.5272    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    0.5294    1.4515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396   -0.8419   -0.4188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4898   -2.1609   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123   -2.5039   -1.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659   -3.7769   -1.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742   -3.7179   -1.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8516   -4.9304   -0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1989   -6.1088   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8192   -7.3578   -1.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642   -6.1400   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741   -4.9531   -1.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    0.2025   -0.7967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.3554   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654   -0.4435    0.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971    1.5372   -1.0258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0168    2.3871   -1.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847    2.2537    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1778    3.4288   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5518    4.6508   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3127    5.7455   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6704    5.5979   -0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4281    6.7289   -1.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2751    4.3645   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207    3.2708   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109   -2.4237    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328   -4.4895    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4381   -3.6546    2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8476    0.1077    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    1.3507    2.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4920    0.5506    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    2.8285    1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    2.1458   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    3.8930    1.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747    4.3911    0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9540    2.6397    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7577    4.2888   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9289    0.8846   -3.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6718    2.3334   -4.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4151    1.2903   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8418    2.8447   -1.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -0.9660   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019   -2.9738    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781   -2.1284    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175   -1.6709   -1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -2.6308   -2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7223   -2.8075   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8734   -4.9203   -0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7896   -7.8180   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -7.0482   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -4.9197   -1.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323    1.0020   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6343    1.1819   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615    2.7676   -2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3517    4.2316   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9652    2.2763   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149   -2.1954    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -2.8742    0.1385 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  1  0
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  4 18  1  0
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 30 24  1  0
 43 37  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  1
  3 49  1  0
  3 50  1  0
  4 51  1  1
  7 52  1  0
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 11 55  1  0
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 44 86  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,4S)-N-(5-Carbamimidamido-1-oxopentan-2-yl)-1-[(2R)-2-{[(2R)-1,2-dihydroxy-3-(4-hydroxyphenyl)propylidene]amino}-4-(4-hydroxyphenyl)butanoyl]-4-methylpyrrolidine-2-carboximidate	Generator

Chemical Formula

C₃₁H₄₂N₆O₇

Average Mass

610.7120 Da

Monoisotopic Mass

610.31150 Da

IUPAC Name

(2S,4S)-N-[(2R)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]-1-[(2R)-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-4-(4-hydroxyphenyl)butanoyl]-4-methylpyrrolidine-2-carboxamide

Traditional Name

(2S,4S)-N-[(2R)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]-1-[(2R)-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]-4-(4-hydroxyphenyl)butanoyl]-4-methylpyrrolidine-2-carboxamide

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@H](N(C1)C(=O)[C@@H](CCC1=CC=C(O)C=C1)NC(=O)[C@H](O)CC1=CC=C(O)C=C1)C(=O)NC(CCCN=C(N)N)C=O

InChI Identifier

InChI=1S/C31H42N6O7/c1-19-15-26(28(42)35-22(18-38)3-2-14-34-31(32)33)37(17-19)30(44)25(13-8-20-4-9-23(39)10-5-20)36-29(43)27(41)16-21-6-11-24(40)12-7-21/h4-7,9-12,18-19,22,25-27,39-41H,2-3,8,13-17H2,1H3,(H,35,42)(H,36,43)(H4,32,33,34)/t19-,22?,25+,26-,27+/m0/s1

InChI Key

GNEMRCVXTBTWCG-NBJYBXKZSA-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
Nodularia spumigena	NPAtlas	19691450

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Guanidine
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Aldehyde
Organonitrogen compound
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.12	ALOGPS
logP	-0.2	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.2	ChemAxon
pKa (Strongest Basic)	11.25	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	220.67 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	162.9 m³·mol⁻¹	ChemAxon
Polarizability	65.54 Å³	ChemAxon
Number of Rings	3	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

NPA020367

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28650262

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71449303

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fewer DP, Jokela J, Rouhiainen L, Wahlsten M, Koskenniemi K, Stal LJ, Sivonen K: The non-ribosomal assembly and frequent occurrence of the protease inhibitors spumigins in the bloom-forming cyanobacterium Nodularia spumigena. Mol Microbiol. 2009 Sep;73(5):924-37. doi: 10.1111/j.1365-2958.2009.06816.x. Epub 2009 Aug 19. [PubMed:19691450 ]

Showing NP-Card for Spumigin E (NP0008683)

MOL for NP0008683 (Spumigin E)

3D MOL for NP0008683 (Spumigin E)

3D SDF for NP0008683 (Spumigin E)

3D-SDF for NP0008683 (Spumigin E)

PDB for NP0008683 (Spumigin E)

3D PDB for NP0008683 (Spumigin E)

SMILES for NP0008683 (Spumigin E)

INCHI for NP0008683 (Spumigin E)

Structure for NP0008683 (Spumigin E)

3D Structure for NP0008683 (Spumigin E)