NP-MRD: Showing NP-Card for Detoxin C1 (NP0021730)

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Record Information

Version

2.0

Created at

2021-01-06 07:00:22 UTC

Updated at

2021-07-15 17:37:07 UTC

NP-MRD ID

NP0021730

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Detoxin C1

Provided By

NPAtlas

Description

(3S)-3-[(2S,3R)-3-(acetyloxy)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-{[(2S)-2-[(1-hydroxyethylidene)amino]-3-phenylpropanoyl]oxy}propanoic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Detoxin C1 is found in Streptomyces and Streptomyces caespitosus. Detoxin C1 was first documented in 1968 (PMID: 5726294). Based on a literature review very few articles have been published on (3S)-3-[(2S,3R)-3-(acetyloxy)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-{[(2S)-2-[(1-hydroxyethylidene)amino]-3-phenylpropanoyl]oxy}propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105183D          

 71 72  0  0  0  0            999 V2000
    5.5483   -2.0986   -2.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -1.9933   -1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968   -2.8634   -0.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773   -0.8934   -1.4298 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -0.6574   -0.2075 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5458    0.6444    0.4394 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9874    0.6667    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291    1.1463   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2477    1.1529    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978    0.6958    1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7065    0.2128    2.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750    0.1969    2.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -0.8735   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7193    2.3103    3.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711    2.3482    4.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681    2.9795    2.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881    2.4947    0.2013 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.3876    3.3634    4.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319    2.2943    5.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4758    3.3983    0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3292    1.7457    0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526    1.2188    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1948   -1.8439   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0342   -0.1759    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3628    0.7128   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9814   -1.8360   -2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007   -0.0202   -4.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2841   -1.0270   -1.4564 H   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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  5  6  1  0  0  0  0
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 12  7  1  0  0  0  0
 29 21  1  0  0  0  0
  1 37  1  0  0  0  0
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  1 39  1  0  0  0  0
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 32 62  1  1  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 34 65  1  6  0  0  0
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 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
M  END

     RDKit          3D

 71 72  0  0  0  0  0  0  0  0999 V2000
    5.5483   -2.0986   -2.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -1.9933   -1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968   -2.8634   -0.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773   -0.8934   -1.4298 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -0.6574   -0.2075 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5458    0.6444    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874    0.6667    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291    1.1463   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 56  1  0
 25 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 32 62  1  1
 33 63  1  0
 33 64  1  0
 34 65  1  6
 35 66  1  0
 35 67  1  0
 35 68  1  0
 36 69  1  0
 36 70  1  0
 36 71  1  0
M  END


  Mrv1652306242105183D          

 71 72  0  0  0  0            999 V2000
    5.5483   -2.0986   -2.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -1.9933   -1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968   -2.8634   -0.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773   -0.8934   -1.4298 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -0.6574   -0.2075 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5458    0.6444    0.4394 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9874    0.6667    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291    1.1463   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2477    1.1529    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978    0.6958    1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7065    0.2128    2.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750    0.1969    2.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -0.8735   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027   -1.2920   -1.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -0.6309    0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -0.8013    0.2867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1062   -1.8697    1.1507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9014   -1.7845    2.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -0.9198    3.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -2.8113    3.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047    0.4256    0.0023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1208    1.6562    0.8074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4542    1.6166    2.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193    2.3103    3.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711    2.3482    4.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681    2.9795    2.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881    2.4947    0.2013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3723    1.4294    0.5603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7461    0.3170   -0.1813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739   -0.6437   -0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656   -1.5081   -1.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9128   -0.8097   -1.0479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7608    0.0956   -0.3762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752   -0.9075   -2.5105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0101    0.3100   -3.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8885   -1.0276   -2.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2190   -2.9622   -3.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780   -1.1606   -3.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835   -2.0962   -3.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696   -0.1749   -2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916   -1.4559    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    0.7224    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330    1.5413   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    1.5338   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    1.5308   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7380    0.6921    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613   -0.1471    3.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6602   -0.1936    2.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823   -1.2993   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532   -2.8860    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   -2.0622    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088   -2.5794    4.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    0.7639   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439    2.2552    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232    1.6160    4.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876    3.3634    4.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319    2.2943    5.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497    2.5742   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758    3.3983    0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3292    1.7457    0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526    1.2188    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1948   -1.8439   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0342   -0.1759    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3628    0.7128   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9814   -1.8360   -2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007   -0.0202   -4.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963    1.1393   -2.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8544    0.5915   -3.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2335   -1.9401   -3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2841   -1.0270   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3420   -0.1464   -2.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 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
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  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
 12  7  1  0  0  0  0
 29 21  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  1  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 48  1  0  0  0  0
 16 49  1  6  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  6  0  0  0
 22 54  1  1  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 32 62  1  1  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 34 65  1  6  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021730

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H35N3O8/c1-14(2)22(26)24(33)28-11-10-19(35-16(4)30)23(28)20(13-21(31)32)36-25(34)18(27-15(3)29)12-17-8-6-5-7-9-17/h5-9,14,18-20,22-23H,10-13,26H2,1-4H3,(H,27,29)(H,31,32)/t18-,19+,20-,22-,23-/m0/s1

> <INCHI_KEY>
WVEVNNJWNJDGSX-QWCYLASJSA-N

> <FORMULA>
C25H35N3O8

> <MOLECULAR_WEIGHT>
505.568

> <EXACT_MASS>
505.242415099

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
52.842668749228

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2S,3R)-3-(acetyloxy)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-{[(2S)-2-acetamido-3-phenylpropanoyl]oxy}propanoic acid

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-1.9110267998550081

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.21962021908639

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9246853042010663

> <JCHEM_PKA_STRONGEST_BASIC>
8.50659133889633

> <JCHEM_POLAR_SURFACE_AREA>
165.33

> <JCHEM_REFRACTIVITY>
126.6035

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2S,3R)-3-(acetyloxy)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-{[(2S)-2-acetamido-3-phenylpropanoyl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 72  0  0  0  0  0  0  0  0999 V2000
    5.5483   -2.0986   -2.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -1.9933   -1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968   -2.8634   -0.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773   -0.8934   -1.4298 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -0.6574   -0.2075 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5458    0.6444    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874    0.6667    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291    1.1463   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2477    1.1529    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978    0.6958    1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7065    0.2128    2.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750    0.1969    2.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -0.8735   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027   -1.2920   -1.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -0.6309    0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -0.8013    0.2867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1062   -1.8697    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -1.7845    2.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -0.9198    3.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -2.8113    3.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047    0.4256    0.0023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1208    1.6562    0.8074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4542    1.6166    2.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193    2.3103    3.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711    2.3482    4.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681    2.9795    2.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881    2.4947    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723    1.4294    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7461    0.3170   -0.1813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739   -0.6437   -0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656   -1.5081   -1.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9128   -0.8097   -1.0479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7608    0.0956   -0.3762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752   -0.9075   -2.5105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0101    0.3100   -3.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8885   -1.0276   -2.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2190   -2.9622   -3.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780   -1.1606   -3.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835   -2.0962   -3.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696   -0.1749   -2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916   -1.4559    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    0.7224    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330    1.5413   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    1.5338   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    1.5308   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7380    0.6921    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613   -0.1471    3.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6602   -0.1936    2.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823   -1.2993   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532   -2.8860    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   -2.0622    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088   -2.5794    4.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    0.7639   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439    2.2552    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232    1.6160    4.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876    3.3634    4.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319    2.2943    5.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497    2.5742   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758    3.3983    0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3292    1.7457    0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526    1.2188    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1948   -1.8439   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0342   -0.1759    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3628    0.7128   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9814   -1.8360   -2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007   -0.0202   -4.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963    1.1393   -2.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8544    0.5915   -3.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2335   -1.9401   -3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2841   -1.0270   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3420   -0.1464   -2.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 12  7  1  0
 29 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  5 41  1  1
  6 42  1  0
  6 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 12 48  1  0
 16 49  1  6
 17 50  1  0
 17 51  1  0
 20 52  1  0
 21 53  1  6
 22 54  1  1
 25 55  1  0
 25 56  1  0
 25 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 32 62  1  1
 33 63  1  0
 33 64  1  0
 34 65  1  6
 35 66  1  0
 35 67  1  0
 35 68  1  0
 36 69  1  0
 36 70  1  0
 36 71  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       5.548  -2.099  -2.940  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.834  -1.993  -1.646  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.997  -2.863  -0.779  0.00  0.00           O+0
HETATM    4  N   UNK     0       3.977  -0.893  -1.430  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.221  -0.657  -0.208  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.546   0.644   0.439  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.987   0.667   0.789  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.929   1.146  -0.084  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.248   1.153   0.276  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.698   0.696   1.490  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.707   0.213   2.357  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.375   0.197   2.017  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.790  -0.874  -0.500  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.403  -1.292  -1.620  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.833  -0.631   0.416  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.574  -0.801   0.287  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.106  -1.870   1.151  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.901  -1.785   2.587  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.289  -0.920   3.225  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.464  -2.811   3.375  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.305   0.426   0.002  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.121   1.656   0.807  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.454   1.617   2.158  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.719   2.310   3.094  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.971   2.348   4.549  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.268   2.979   2.659  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.288   2.495   0.201  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.372   1.429   0.560  0.00  0.00           C+0
HETATM   29  N   UNK     0      -2.746   0.317  -0.181  0.00  0.00           N+0
HETATM   30  C   UNK     0      -3.474  -0.644  -0.915  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.766  -1.508  -1.568  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.913  -0.810  -1.048  0.00  0.00           C+0
HETATM   33  N   UNK     0      -5.761   0.096  -0.376  0.00  0.00           N+0
HETATM   34  C   UNK     0      -5.375  -0.908  -2.510  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.010   0.310  -3.308  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.888  -1.028  -2.513  0.00  0.00           C+0
HETATM   37  H   UNK     0       6.219  -2.962  -3.010  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.178  -1.161  -3.020  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.784  -2.096  -3.766  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.870  -0.175  -2.209  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.592  -1.456   0.509  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.973   0.722   1.391  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.333   1.541  -0.187  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.670   1.534  -1.075  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.039   1.531  -0.389  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.738   0.692   1.799  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.061  -0.147   3.317  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.660  -0.194   2.746  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.582  -1.299  -0.764  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.653  -2.886   0.880  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.192  -2.062   0.901  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.909  -2.579   4.235  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.963   0.764  -1.051  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.244   2.255   0.563  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.723   1.616   4.895  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.388   3.363   4.781  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.032   2.294   5.153  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.150   2.574  -0.875  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.476   3.398   0.762  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.329   1.746   0.194  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.253   1.219   1.619  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.195  -1.844  -0.637  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.034  -0.176   0.568  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.363   0.713  -0.913  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.981  -1.836  -2.976  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.201  -0.020  -4.015  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.596   1.139  -2.726  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.854   0.592  -3.953  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.234  -1.940  -3.052  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.284  -1.027  -1.456  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.342  -0.146  -2.995  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   40                                                  
CONECT    5    4    6   13   41                                             
CONECT    6    5    7   42   43                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9   44                                                  
CONECT    9    8   10   45                                                  
CONECT   10    9   11   46                                                  
CONECT   11   10   12   47                                                  
CONECT   12   11    7   48                                                  
CONECT   13    5   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   21   49                                             
CONECT   17   16   18   50   51                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   52                                                       
CONECT   21   16   22   29   53                                             
CONECT   22   21   23   27   54                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   55   56   57                                             
CONECT   26   24                                                            
CONECT   27   22   28   58   59                                             
CONECT   28   27   29   60   61                                             
CONECT   29   28   30   21                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   62                                             
CONECT   33   32   63   64                                                  
CONECT   34   32   35   36   65                                             
CONECT   35   34   66   67   68                                             
CONECT   36   34   69   70   71                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   25                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
CONECT   58   27                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   32                                                            
CONECT   63   33                                                            
CONECT   64   33                                                            
CONECT   65   34                                                            
CONECT   66   35                                                            
CONECT   67   35                                                            
CONECT   68   35                                                            
CONECT   69   36                                                            
CONECT   70   36                                                            
CONECT   71   36                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  144    0
END

RDKit          3D

71 72  0  0  0  0  0  0  0  0999 V2000
    5.5483   -2.0986   -2.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -1.9933   -1.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968   -2.8634   -0.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9773   -0.8934   -1.4298 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -0.6574   -0.2075 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5458    0.6444    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874    0.6667    0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291    1.1463   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2477    1.1529    0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6978    0.6958    1.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7065    0.2128    2.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3750    0.1969    2.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900   -0.8735   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027   -1.2920   -1.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -0.6309    0.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -0.8013    0.2867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1062   -1.8697    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014   -1.7845    2.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -0.9198    3.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642   -2.8113    3.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047    0.4256    0.0023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1208    1.6562    0.8074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4542    1.6166    2.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193    2.3103    3.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711    2.3482    4.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681    2.9795    2.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2881    2.4947    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723    1.4294    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7461    0.3170   -0.1813 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739   -0.6437   -0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656   -1.5081   -1.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9128   -0.8097   -1.0479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7608    0.0956   -0.3762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752   -0.9075   -2.5105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0101    0.3100   -3.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8885   -1.0276   -2.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2190   -2.9622   -3.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780   -1.1606   -3.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835   -2.0962   -3.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8696   -0.1749   -2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916   -1.4559    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    0.7224    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330    1.5413   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    1.5338   -1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    1.5308   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7380    0.6921    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613   -0.1471    3.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6602   -0.1936    2.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823   -1.2993   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6532   -2.8860    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922   -2.0622    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088   -2.5794    4.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626    0.7639   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439    2.2552    0.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232    1.6160    4.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876    3.3634    4.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319    2.2943    5.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497    2.5742   -0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758    3.3983    0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3292    1.7457    0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526    1.2188    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1948   -1.8439   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0342   -0.1759    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3628    0.7128   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9814   -1.8360   -2.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007   -0.0202   -4.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963    1.1393   -2.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8544    0.5915   -3.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2335   -1.9401   -3.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2841   -1.0270   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3420   -0.1464   -2.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
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 32 33  1  0
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 34 35  1  0
 34 36  1  0
 12  7  1  0
 29 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  5 41  1  1
  6 42  1  0
  6 43  1  0
  8 44  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3S)-3-[(2S,3R)-3-(Acetyloxy)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-{[(2S)-2-[(1-hydroxyethylidene)amino]-3-phenylpropanoyl]oxy}propanoate	Generator

Chemical Formula

C₂₅H₃₅N₃O₈

Average Mass

505.5680 Da

Monoisotopic Mass

505.24242 Da

IUPAC Name

3-[(2S,3R)-3-(acetyloxy)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-{[(2S)-2-acetamido-3-phenylpropanoyl]oxy}propanoic acid

Traditional Name

3-[(2S,3R)-3-(acetyloxy)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-3-{[(2S)-2-acetamido-3-phenylpropanoyl]oxy}propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@H](N)C(=O)N1CC[C@@H](OC(C)=O)[C@H]1[C@H](CC(O)=O)OC(=O)[C@H](CC1=CC=CC=C1)NC(C)=O

InChI Identifier

InChI=1S/C25H35N3O8/c1-14(2)22(26)24(33)28-11-10-19(35-16(4)30)23(28)20(13-21(31)32)36-25(34)18(27-15(3)29)12-17-8-6-5-7-9-17/h5-9,14,18-20,22-23H,10-13,26H2,1-4H3,(H,27,29)(H,31,32)/t18-,19+,20-,22-,23-/m0/s1

InChI Key

WVEVNNJWNJDGSX-QWCYLASJSA-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	NPAtlas	5726294
Streptomyces caespitosus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Valine or derivatives
Alpha-amino acid amide
Amphetamine or derivatives
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
N-acylpyrrolidine
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Acetamide
Pyrrolidine
Tertiary carboxylic acid amide
Amino acid or derivatives
Amino acid
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Azacycle
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Primary aliphatic amine
Hydrocarbon derivative
Amine
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
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	-0.79	ALOGPS
logP	-1.9	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.92	ChemAxon
pKa (Strongest Basic)	8.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.33 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	126.6 m³·mol⁻¹	ChemAxon
Polarizability	52.84 Å³	ChemAxon
Number of Rings	2	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

NPA021234

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

16735772

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20054889

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Otake N, Kakinuma K, Yonehara H: Separation of detoxin complex and characterization of two active principles, detoxin C1 and D1. J Antibiot (Tokyo). 1968 May;21(5):371-3. doi: 10.7164/antibiotics.21.371. [PubMed:5726294 ]

Showing NP-Card for Detoxin C1 (NP0021730)

MOL for NP0021730 (Detoxin C1)

3D MOL for NP0021730 (Detoxin C1)

3D SDF for NP0021730 (Detoxin C1)

3D-SDF for NP0021730 (Detoxin C1)

PDB for NP0021730 (Detoxin C1)

3D PDB for NP0021730 (Detoxin C1)

SMILES for NP0021730 (Detoxin C1)

INCHI for NP0021730 (Detoxin C1)

Structure for NP0021730 (Detoxin C1)

3D Structure for NP0021730 (Detoxin C1)