NP-MRD: Showing NP-Card for Coelichelin (NP0006170)

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Record Information

Version

2.0

Created at

2020-12-09 03:13:05 UTC

Updated at

2021-07-15 16:54:02 UTC

NP-MRD ID

NP0006170

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Coelichelin

Provided By

NPAtlas

Description

Coelichelin 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. Coelichelin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Coelichelin is found in Streptomyces albidoflavus, Streptomyces coelicolor, Streptomyces nodosus and Streptomyces spectabilis. Coelichelin was first documented in 2005 (PMID: 16408055). Based on a literature review very few articles have been published on coelichelin (PMID: 21342472).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119033D          

 78 77  0  0  0  0            999 V2000
   -0.8069   -2.3216    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723   -1.6700    0.7272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2669   -2.0710    2.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -0.2024    0.4989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6018    0.0480    0.6964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352    0.5224   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107    0.7728   -1.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8876    0.7379   -0.0276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1571    0.3674    1.3443 N   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7699    0.0017   -0.9800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2281    0.1750   -0.7033 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.6106   -2.4633   -2.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2513    0.5231    2.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2455    1.8633    1.5790 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.2585   -2.9076   -2.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7069    3.8416    1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8940    1.4209    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6345    3.2554   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 15 16  2  0  0  0  0
  4 17  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 24 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  6  0  0  0
  3 44  1  0  0  0  0
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  5 46  1  0  0  0  0
  8 47  1  1  0  0  0
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  9 49  1  0  0  0  0
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 35 77  1  0  0  0  0
 39 78  1  0  0  0  0
M  END

     RDKit          3D

 78 77  0  0  0  0  0  0  0  0999 V2000
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    8.0850   -0.1095   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8242   -0.7793    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2937   -3.0764    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1811   -1.2633   -3.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    5.6908    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  4 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 24 37  1  0
 37 38  2  0
 37 39  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  6
  3 44  1  0
  4 45  1  6
  5 46  1  0
  8 47  1  1
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 14 56  1  0
 15 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  6
 25 66  1  0
 28 67  1  1
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 34 76  1  0
 35 77  1  0
 39 78  1  0
M  END


  Mrv1652307012119033D          

 78 77  0  0  0  0            999 V2000
   -0.8069   -2.3216    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723   -1.6700    0.7272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2669   -2.0710    2.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -0.2024    0.4989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6018    0.0480    0.6964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352    0.5224   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107    0.7728   -1.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8876    0.7379   -0.0276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1571    0.3674    1.3443 N   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7699    0.0017   -0.9800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2281    0.1750   -0.7033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0027   -0.6213   -1.7529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6514   -2.0052   -1.6964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6106   -2.4633   -2.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3497   -2.9163   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0535   -4.1453   -0.8124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    0.6870    1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    1.7420    1.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    0.5231    2.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176   -0.5377    1.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    1.4920    3.0008 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0962    2.5243    2.2487 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2455    1.8633    1.5790 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1483    2.7954    0.7849 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2026    1.9343    0.2430 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589    1.7241   -1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998    2.2640   -2.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    0.8072   -1.5151 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6330    0.6781   -2.9479 N   0  0  2  0  0  0  0  0  0  0  0  0
    5.3648   -0.5098   -0.8226 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4403   -1.5170   -1.1393 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8072   -1.0231   -0.7088 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7758   -2.0396   -1.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0583   -2.9943   -0.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4146   -2.0307   -2.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2585   -2.9076   -2.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7069    3.8416    1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601    3.9002    1.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284    4.8040    2.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -3.1139   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993   -2.9335    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760   -1.6447   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861   -2.1232    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -1.2208    2.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753    0.0382   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116   -0.1375    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0995    1.8390   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6812    0.9435    2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9787   -0.6363    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5279    0.3878   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4540   -1.0574   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4298   -0.3041    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4846    1.2331   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7402   -0.1914   -2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0842   -0.4530   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8817   -3.2745   -2.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1661   -2.5497   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594   -0.7392    2.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    0.9810    3.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058    1.9357    3.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387    3.2603    3.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970    3.0245    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    1.4209    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467    1.0171    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345    3.2554   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832    1.4611    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5560    1.2141   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166    1.4300   -3.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -0.2309   -3.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541   -0.9372   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3573   -0.3525    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841   -2.4675   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4761   -1.7664   -2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0850   -0.1095   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8242   -0.7793    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2937   -3.0764    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1811   -1.2633   -3.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    5.6908    1.8376 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
  2  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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 24 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  6  0  0  0
  3 44  1  0  0  0  0
  4 45  1  6  0  0  0
  5 46  1  0  0  0  0
  8 47  1  1  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 54  1  0  0  0  0
 12 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  6  0  0  0
 25 66  1  0  0  0  0
 28 67  1  1  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 32 74  1  0  0  0  0
 32 75  1  0  0  0  0
 34 76  1  0  0  0  0
 35 77  1  0  0  0  0
 39 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006170

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C([H])=O)C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(N([H])[H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C([H])=O)[C@]([H])(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H39N7O11/c1-13(31)17(25-19(33)15(23)6-3-9-27(38)12-30)20(34)28(39)10-4-7-16(21(35)36)24-18(32)14(22)5-2-8-26(37)11-29/h11-17,31,37-39H,2-10,22-23H2,1H3,(H,24,32)(H,25,33)(H,35,36)/t13-,14-,15-,16+,17-/m1/s1

> <INCHI_KEY>
ZPJLQAOTGYKOBJ-OVYGPGRDSA-N

> <FORMULA>
C21H39N7O11

> <MOLECULAR_WEIGHT>
565.581

> <EXACT_MASS>
565.270755104

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.75190758791175

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-amino-5-(N-hydroxyformamido)pentanamido]-5-[(2R,3R)-2-[(2R)-2-amino-5-(N-hydroxyformamido)pentanamido]-N,3-dihydroxybutanamido]pentanoic acid

> <ALOGPS_LOGP>
-2.58

> <JCHEM_LOGP>
-8.077148495038529

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.25534817834325

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2079611986658407

> <JCHEM_PKA_STRONGEST_BASIC>
7.91693261340531

> <JCHEM_POLAR_SURFACE_AREA>
289.39

> <JCHEM_REFRACTIVITY>
131.68599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-amino-5-(N-hydroxyformamido)pentanamido]-5-[(2R,3R)-2-[(2R)-2-amino-5-(N-hydroxyformamido)pentanamido]-N,3-dihydroxybutanamido]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 77  0  0  0  0  0  0  0  0999 V2000
   -0.8069   -2.3216    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723   -1.6700    0.7272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2669   -2.0710    2.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -0.2024    0.4989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6018    0.0480    0.6964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352    0.5224   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107    0.7728   -1.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8876    0.7379   -0.0276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1571    0.3674    1.3443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7699    0.0017   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2281    0.1750   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0027   -0.6213   -1.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6514   -2.0052   -1.6964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6106   -2.4633   -2.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3497   -2.9163   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0535   -4.1453   -0.8124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    0.6870    1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    1.7420    1.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    0.5231    2.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176   -0.5377    1.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    1.4920    3.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962    2.5243    2.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    1.8633    1.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483    2.7954    0.7849 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2026    1.9343    0.2430 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589    1.7241   -1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998    2.2640   -2.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    0.8072   -1.5151 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6330    0.6781   -2.9479 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3648   -0.5098   -0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4403   -1.5170   -1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8072   -1.0231   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7758   -2.0396   -1.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0583   -2.9943   -0.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4146   -2.0307   -2.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2585   -2.9076   -2.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7069    3.8416    1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601    3.9002    1.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284    4.8040    2.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -3.1139   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993   -2.9335    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760   -1.6447   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861   -2.1232    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -1.2208    2.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753    0.0382   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116   -0.1375    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0995    1.8390   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6812    0.9435    2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9787   -0.6363    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5279    0.3878   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4540   -1.0574   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4298   -0.3041    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4846    1.2331   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7402   -0.1914   -2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0842   -0.4530   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8817   -3.2745   -2.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1661   -2.5497   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594   -0.7392    2.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    0.9810    3.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058    1.9357    3.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387    3.2603    3.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970    3.0245    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    1.4209    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467    1.0171    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345    3.2554   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832    1.4611    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5560    1.2141   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166    1.4300   -3.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -0.2309   -3.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541   -0.9372   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3573   -0.3525    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841   -2.4675   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4761   -1.7664   -2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0850   -0.1095   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8242   -0.7793    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2937   -3.0764    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1811   -1.2633   -3.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    5.6908    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  4 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 24 37  1  0
 37 38  2  0
 37 39  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  6
  3 44  1  0
  4 45  1  6
  5 46  1  0
  8 47  1  1
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 14 56  1  0
 15 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  6
 25 66  1  0
 28 67  1  1
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  0
 31 73  1  0
 32 74  1  0
 32 75  1  0
 34 76  1  0
 35 77  1  0
 39 78  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      -0.807  -2.322   0.086  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.972  -1.670   0.727  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.267  -2.071   2.029  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.144  -0.202   0.499  0.00  0.00           C+0
HETATM    5  N   UNK     0      -3.602   0.048   0.696  0.00  0.00           N+0
HETATM    6  C   UNK     0      -4.435   0.522  -0.333  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.011   0.773  -1.502  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.888   0.738  -0.028  0.00  0.00           C+0
HETATM    9  N   UNK     0      -6.157   0.367   1.344  0.00  0.00           N+0
HETATM   10  C   UNK     0      -6.770   0.002  -0.980  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.228   0.175  -0.703  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.003  -0.621  -1.753  0.00  0.00           C+0
HETATM   13  N   UNK     0      -8.651  -2.005  -1.696  0.00  0.00           N+0
HETATM   14  O   UNK     0      -7.611  -2.463  -2.462  0.00  0.00           O+0
HETATM   15  C   UNK     0      -9.350  -2.916  -0.872  0.00  0.00           C+0
HETATM   16  O   UNK     0      -9.053  -4.145  -0.812  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.503   0.687   1.470  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.148   1.742   1.848  0.00  0.00           O+0
HETATM   19  N   UNK     0      -0.251   0.523   2.051  0.00  0.00           N+0
HETATM   20  O   UNK     0       0.518  -0.538   1.774  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.298   1.492   3.001  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.096   2.524   2.249  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.245   1.863   1.579  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.148   2.795   0.785  0.00  0.00           C+0
HETATM   25  N   UNK     0       4.203   1.934   0.243  0.00  0.00           N+0
HETATM   26  C   UNK     0       4.459   1.724  -1.123  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.800   2.264  -2.039  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.575   0.807  -1.515  0.00  0.00           C+0
HETATM   29  N   UNK     0       5.633   0.678  -2.948  0.00  0.00           N+0
HETATM   30  C   UNK     0       5.365  -0.510  -0.823  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.440  -1.517  -1.139  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.807  -1.023  -0.709  0.00  0.00           C+0
HETATM   33  N   UNK     0       8.776  -2.040  -1.040  0.00  0.00           N+0
HETATM   34  O   UNK     0       9.058  -2.994  -0.139  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.415  -2.031  -2.292  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.258  -2.908  -2.595  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.707   3.842   1.652  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.960   3.900   1.896  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.928   4.804   2.241  0.00  0.00           O+0
HETATM   40  H   UNK     0      -1.125  -3.114  -0.678  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.199  -2.934   0.801  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.176  -1.645  -0.547  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.886  -2.123   0.150  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.180  -1.221   2.570  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.875   0.038  -0.537  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.012  -0.138   1.637  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.099   1.839  -0.143  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.681   0.944   2.043  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.979  -0.636   1.527  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.528   0.388  -2.018  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.454  -1.057  -1.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      -8.430  -0.304   0.299  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.485   1.233  -0.713  0.00  0.00           H+0
HETATM   54  H   UNK     0      -8.740  -0.191  -2.752  0.00  0.00           H+0
HETATM   55  H   UNK     0     -10.084  -0.453  -1.552  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.882  -3.275  -2.983  0.00  0.00           H+0
HETATM   57  H   UNK     0     -10.166  -2.550  -0.271  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.159  -0.739   2.506  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.009   0.981   3.691  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.506   1.936   3.627  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.439   3.260   3.037  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.397   3.025   1.534  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.894   1.421   2.395  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.947   1.017   0.932  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.635   3.255  -0.066  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.783   1.461   0.966  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.556   1.214  -1.190  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.117   1.430  -3.455  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.251  -0.231  -3.285  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.354  -0.937  -1.038  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.357  -0.353   0.289  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.184  -2.467  -0.601  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.476  -1.766  -2.207  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.085  -0.110  -1.243  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.824  -0.779   0.377  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.294  -3.076   0.480  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.181  -1.263  -3.006  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.706   5.691   1.838  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3    4   43                                             
CONECT    3    2   44                                                       
CONECT    4    2    5   17   45                                             
CONECT    5    4    6   46                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   47                                             
CONECT    9    8   48   49                                                  
CONECT   10    8   11   50   51                                             
CONECT   11   10   12   52   53                                             
CONECT   12   11   13   54   55                                             
CONECT   13   12   14   15                                                  
CONECT   14   13   56                                                       
CONECT   15   13   16   57                                                  
CONECT   16   15                                                            
CONECT   17    4   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19   58                                                       
CONECT   21   19   22   59   60                                             
CONECT   22   21   23   61   62                                             
CONECT   23   22   24   63   64                                             
CONECT   24   23   25   37   65                                             
CONECT   25   24   26   66                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   67                                             
CONECT   29   28   68   69                                                  
CONECT   30   28   31   70   71                                             
CONECT   31   30   32   72   73                                             
CONECT   32   31   33   74   75                                             
CONECT   33   32   34   35                                                  
CONECT   34   33   76                                                       
CONECT   35   33   36   77                                                  
CONECT   36   35                                                            
CONECT   37   24   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   78                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
CONECT   78   39                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  154    0
END

RDKit          3D

78 77  0  0  0  0  0  0  0  0999 V2000
   -0.8069   -2.3216    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723   -1.6700    0.7272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2669   -2.0710    2.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444   -0.2024    0.4989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6018    0.0480    0.6964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352    0.5224   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0107    0.7728   -1.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8876    0.7379   -0.0276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1571    0.3674    1.3443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7699    0.0017   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2281    0.1750   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0027   -0.6213   -1.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6514   -2.0052   -1.6964 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6106   -2.4633   -2.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3497   -2.9163   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0535   -4.1453   -0.8124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    0.6870    1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1480    1.7420    1.8476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    0.5231    2.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176   -0.5377    1.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    1.4920    3.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962    2.5243    2.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    1.8633    1.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483    2.7954    0.7849 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2026    1.9343    0.2430 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589    1.7241   -1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7998    2.2640   -2.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    0.8072   -1.5151 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6330    0.6781   -2.9479 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3648   -0.5098   -0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4403   -1.5170   -1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8072   -1.0231   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7758   -2.0396   -1.0399 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0583   -2.9943   -0.1394 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4146   -2.0307   -2.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2585   -2.9076   -2.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7069    3.8416    1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601    3.9002    1.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1993   -2.9335    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760   -1.6447   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861   -2.1232    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -1.2208    2.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753    0.0382   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116   -0.1375    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0995    1.8390   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6812    0.9435    2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9787   -0.6363    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5279    0.3878   -2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4540   -1.0574   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4298   -0.3041    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4846    1.2331   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7402   -0.1914   -2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0842   -0.4530   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8817   -3.2745   -2.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1661   -2.5497   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594   -0.7392    2.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0093    0.9810    3.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058    1.9357    3.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387    3.2603    3.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970    3.0245    1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    1.4209    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467    1.0171    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6345    3.2554   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832    1.4611    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5560    1.2141   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166    1.4300   -3.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -0.2309   -3.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541   -0.9372   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3573   -0.3525    0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841   -2.4675   -0.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4761   -1.7664   -2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0850   -0.1095   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8242   -0.7793    0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2937   -3.0764    0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1811   -1.2633   -3.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7057    5.6908    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₁H₃₉N₇O₁₁

Average Mass

565.5810 Da

Monoisotopic Mass

565.27076 Da

IUPAC Name

(2S)-2-[(2R)-2-amino-5-(N-hydroxyformamido)pentanamido]-5-[(2R,3R)-2-[(2R)-2-amino-5-(N-hydroxyformamido)pentanamido]-N,3-dihydroxybutanamido]pentanoic acid

Traditional Name

(2S)-2-[(2R)-2-amino-5-(N-hydroxyformamido)pentanamido]-5-[(2R,3R)-2-[(2R)-2-amino-5-(N-hydroxyformamido)pentanamido]-N,3-dihydroxybutanamido]pentanoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H](O)[C@@H](NC(=O)[C@H](N)CCCN(O)C=O)C(=O)N(O)CCC[C@H](NC(=O)[C@H](N)CCCN(O)C=O)C(O)=O

InChI Identifier

InChI=1S/C21H39N7O11/c1-13(31)17(25-19(33)15(23)6-3-9-27(38)12-30)20(34)28(39)10-4-7-16(21(35)36)24-18(32)14(22)5-2-8-26(37)11-29/h11-17,31,37-39H,2-10,22-23H2,1H3,(H,24,32)(H,25,33)(H,35,36)/t13-,14-,15-,16+,17-/m1/s1

InChI Key

ZPJLQAOTGYKOBJ-OVYGPGRDSA-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
Streptomyces albidoflavus	LOTUS Database	35616633
Streptomyces coelicolor	NPAtlas	16408055
Streptomyces nodosus	LOTUS Database	35616633
Streptomyces spectabilis	LOTUS Database	35616633

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
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Fatty amide
N-acyl-amine
Fatty acid
Fatty acyl
Amino acid
Amino acid or derivatives
Carboxamide group
Hydroxamic acid
Secondary alcohol
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Organopnictogen compound
Primary aliphatic amine
Organic nitrogen compound
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Organonitrogen compound
Organooxygen compound
Primary amine
Amine
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

formamides (CHEBI:80049 )
tetrapeptide (CHEBI:80049 )
hydroxamic acid (CHEBI:80049 )

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	-2.6	ALOGPS
logP	-8.1	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	7.92	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	289.39 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	131.69 m³·mol⁻¹	ChemAxon
Polarizability	55.75 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA009051

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2497530

KEGG Compound ID

C15719

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3247071

PDB ID

Not Available

ChEBI ID

80049

Good Scents ID

Not Available

References

General References

Lautru S, Deeth RJ, Bailey LM, Challis GL: Discovery of a new peptide natural product by Streptomyces coelicolor genome mining. Nat Chem Biol. 2005 Oct;1(5):265-9. doi: 10.1038/nchembio731. Epub 2005 Sep 11. [PubMed:16408055 ]
Tierrafria VH, Ramos-Aboites HE, Gosset G, Barona-Gomez F: Disruption of the siderophore-binding desE receptor gene in Streptomyces coelicolor A3(2) results in impaired growth in spite of multiple iron-siderophore transport systems. Microb Biotechnol. 2011 Mar;4(2):275-85. doi: 10.1111/j.1751-7915.2010.00240.x. Epub 2011 Jan 10. [PubMed:21342472 ]

Showing NP-Card for Coelichelin (NP0006170)

MOL for NP0006170 (Coelichelin)

3D MOL for NP0006170 (Coelichelin)

3D SDF for NP0006170 (Coelichelin)

3D-SDF for NP0006170 (Coelichelin)

PDB for NP0006170 (Coelichelin)

3D PDB for NP0006170 (Coelichelin)

SMILES for NP0006170 (Coelichelin)

INCHI for NP0006170 (Coelichelin)

Structure for NP0006170 (Coelichelin)

3D Structure for NP0006170 (Coelichelin)