NP-MRD: Showing NP-Card for Dibenarthin (NP0010450)

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Record Information

Version

2.0

Created at

2021-01-05 19:57:54 UTC

Updated at

2021-07-15 17:06:08 UTC

NP-MRD ID

NP0010450

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dibenarthin

Provided By

NPAtlas

Description

Dibenarthin 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. Dibenarthin is found in Streptomyces sp. YM5-799. Dibenarthin was first documented in 2011 (PMID: 22014204). Based on a literature review very few articles have been published on Dibenarthin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121323D          

105106  0  0  0  0            999 V2000
    3.0715    0.9536   -4.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    0.2886   -3.6357 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6848   -1.0192   -4.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.3337   -2.0630 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9352   -0.4714   -1.6554 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986    0.0831   -1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    1.3076   -1.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3578   -0.7958   -0.9419 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1762   -1.1751    0.5025 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2254   -2.1058    1.0089 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0764   -2.3514    2.5124 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3406   -1.1194    3.1498 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6839   -0.4422    3.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2125    0.8079    4.4771 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255   -0.8881    4.4506 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5494    0.0879   -1.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029    0.0646   -2.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1020   -0.7667   -3.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5757    0.8898   -2.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2726    0.7665   -3.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3618    1.5454   -3.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8180    2.4659   -2.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1583    2.6160   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6131    3.5415   -0.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0455    1.8106   -1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3891    1.9663   -0.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935   -0.2737   -1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650   -1.3922   -1.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591    0.3959   -2.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779    0.0496   -1.9074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7007    0.0917   -3.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127    0.9315   -0.8941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0816    0.5238   -0.9299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152   -0.2086    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2252   -0.5890    1.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2423   -0.5548   -0.1668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1424    0.5823   -0.5242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2481    1.6902    0.4497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0042    2.4435    0.7622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3534    3.4924    1.7450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4039    3.9608    2.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1034    3.4189    2.3239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6692    4.9695    3.4691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7603   -1.3168    0.9644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2713   -2.6177    0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2515   -3.1073   -0.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7885   -3.3438    1.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7984   -2.7517    3.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2986   -3.3939    4.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7922   -4.6632    4.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8141   -5.3094    2.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3235   -6.6029    2.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3031   -4.6348    1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3412   -5.3141    0.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548    2.3453   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226    3.2002   -1.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    2.7809   -1.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511    2.0018   -3.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    1.1030   -5.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080    0.4342   -3.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596    0.8540   -4.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338   -1.2672   -4.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671    1.3832   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582   -1.5150   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492   -1.6404   -1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333   -0.2224    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888   -1.6607    0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1575   -3.0536    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400   -1.7146    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721   -2.7753    2.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8172   -3.1180    2.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546    1.0939    5.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8268    1.3749    3.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198   -1.5040    3.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263   -0.6528    5.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6856    0.7125   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9362    0.0516   -4.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9195    1.4643   -4.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6883    3.1004   -3.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1970    3.6845    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6159    2.5727    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188   -0.9880   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -0.4575   -3.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045    1.1295   -3.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820   -0.4443   -3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    0.6970    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353    0.8161   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2882   -1.2667   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7146    1.0179   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1112    0.1616   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9720    2.4377    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6978    1.3786    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6524    3.0229   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2093    1.8760    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040    3.9909    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855    2.4758    2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9704    5.1543    4.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5389    5.5381    3.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7270   -0.8315    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4161   -1.7458    3.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3044   -2.9362    5.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1939   -5.1877    5.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6786   -7.0482    3.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0627   -5.0787   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345    2.3844   -0.5831 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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  3  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
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 23 25  2  0  0  0  0
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  4 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 40 41  2  3  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 36 44  1  0  0  0  0
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 25 19  1  0  0  0  0
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M  END

     RDKit          3D

105106  0  0  0  0  0  0  0  0999 V2000
    3.0715    0.9536   -4.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    0.2886   -3.6357 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6848   -1.0192   -4.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.3337   -2.0630 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9352   -0.4714   -1.6554 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986    0.0831   -1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    1.3076   -1.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3578   -0.7958   -0.9419 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1762   -1.1751    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2254   -2.1058    1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764   -2.3514    2.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4255   -0.8881    4.4506 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5494    0.0879   -1.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029    0.0646   -2.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1020   -0.7667   -3.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2726    0.7665   -3.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3618    1.5454   -3.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8180    2.4659   -2.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1583    2.6160   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3650   -1.3922   -1.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7007    0.0917   -3.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127    0.9315   -0.8941 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.8152   -0.2086    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2252   -0.5890    1.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2423   -0.5548   -0.1668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1424    0.5823   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2481    1.6902    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0042    2.4435    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012121323D          

105106  0  0  0  0            999 V2000
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   -9.1939   -5.1877    5.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6786   -7.0482    3.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0627   -5.0787   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345    2.3844   -0.5831 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
  9 10  1  0  0  0  0
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  8 16  1  0  0  0  0
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  4 27  1  0  0  0  0
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 53 47  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  2 61  1  6  0  0  0
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  4 63  1  6  0  0  0
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 49101  1  0  0  0  0
 50102  1  0  0  0  0
 52103  1  0  0  0  0
 54104  1  0  0  0  0
 57105  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010450

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H48N10O13/c1-15(45)23(43-29(52)19(9-5-13-39-33(35)36)41-27(50)17-7-3-11-21(46)25(17)48)32(56)57-16(2)24(31(54)55)44-30(53)20(10-6-14-40-34(37)38)42-28(51)18-8-4-12-22(47)26(18)49/h3-4,7-8,11-12,15-16,19-20,23-24,45-49H,5-6,9-10,13-14H2,1-2H3,(H,41,50)(H,42,51)(H,43,52)(H,44,53)(H,54,55)(H4,35,36,39)(H4,37,38,40)/t15-,16-,19+,20+,23+,24+/m1/s1

> <INCHI_KEY>
WUGMTNYESVFCDC-MEVGPWJASA-N

> <FORMULA>
C34H48N10O13

> <MOLECULAR_WEIGHT>
804.815

> <EXACT_MASS>
804.340231646

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
80.93140293353309

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-[(2S)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-{[(2S,3R)-2-[(2S)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-hydroxybutanoyl]oxy}butanoic acid

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-5.462872836531623

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.979862267813019

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.83097172288822

> <JCHEM_PKA_STRONGEST_BASIC>
10.984202470673

> <JCHEM_POLAR_SURFACE_AREA>
409.94999999999993

> <JCHEM_REFRACTIVITY>
198.4404

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-[(2S)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-{[(2S,3R)-2-[(2S)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-hydroxybutanoyl]oxy}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

105106  0  0  0  0  0  0  0  0999 V2000
    3.0715    0.9536   -4.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    0.2886   -3.6357 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6848   -1.0192   -4.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.3337   -2.0630 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9352   -0.4714   -1.6554 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986    0.0831   -1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    1.3076   -1.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3578   -0.7958   -0.9419 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1762   -1.1751    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2254   -2.1058    1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764   -2.3514    2.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3406   -1.1194    3.1498 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6839   -0.4422    3.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2125    0.8079    4.4771 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255   -0.8881    4.4506 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5494    0.0879   -1.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029    0.0646   -2.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1020   -0.7667   -3.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5757    0.8898   -2.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2726    0.7665   -3.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3618    1.5454   -3.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8180    2.4659   -2.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1583    2.6160   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6131    3.5415   -0.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0455    1.8106   -1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3891    1.9663   -0.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935   -0.2737   -1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650   -1.3922   -1.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7007    0.0917   -3.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127    0.9315   -0.8941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0816    0.5238   -0.9299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152   -0.2086    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2252   -0.5890    1.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2423   -0.5548   -0.1668 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.0042    2.4435    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7603   -1.3168    0.9644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2713   -2.6177    0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2515   -3.1073   -0.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7885   -3.3438    1.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7984   -2.7517    3.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2986   -3.3939    4.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7922   -4.6632    4.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8141   -5.3094    2.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3235   -6.6029    2.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3031   -4.6348    1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3412   -5.3141    0.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548    2.3453   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226    3.2002   -1.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    2.7809   -1.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511    2.0018   -3.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    1.1030   -5.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080    0.4342   -3.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596    0.8540   -4.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338   -1.2672   -4.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671    1.3832   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582   -1.5150   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492   -1.6404   -1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333   -0.2224    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1575   -3.0536    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400   -1.7146    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721   -2.7753    2.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8172   -3.1180    2.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546    1.0939    5.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9362    0.0516   -4.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9195    1.4643   -4.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6883    3.1004   -3.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
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  6  7  2  0
  6  8  1  0
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  9 10  1  0
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 55 57  1  0
 25 19  1  0
 53 47  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  2 61  1  6
  3 62  1  0
  4 63  1  6
  5 64  1  0
  8 65  1  6
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 14 72  1  0
 14 73  1  0
 15 74  1  0
 15 75  1  0
 16 76  1  0
 20 77  1  0
 21 78  1  0
 22 79  1  0
 24 80  1  0
 26 81  1  0
 30 82  1  1
 31 83  1  0
 31 84  1  0
 31 85  1  0
 32 86  1  1
 33 87  1  0
 36 88  1  6
 37 89  1  0
 37 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 42 95  1  0
 42 96  1  0
 43 97  1  0
 43 98  1  0
 44 99  1  0
 48100  1  0
 49101  1  0
 50102  1  0
 52103  1  0
 54104  1  0
 57105  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       3.071   0.954  -4.148  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.833   0.289  -3.636  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.685  -1.019  -4.044  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.840   0.334  -2.063  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.935  -0.471  -1.655  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.199   0.083  -1.344  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.374   1.308  -1.408  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.358  -0.796  -0.942  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.176  -1.175   0.502  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.225  -2.106   1.009  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.076  -2.351   2.512  0.00  0.00           C+0
HETATM   12  N   UNK     0       6.341  -1.119   3.150  0.00  0.00           N+0
HETATM   13  C   UNK     0       5.684  -0.442   3.987  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.213   0.808   4.477  0.00  0.00           N+0
HETATM   15  N   UNK     0       4.426  -0.888   4.451  0.00  0.00           N+0
HETATM   16  N   UNK     0       6.549   0.088  -1.039  0.00  0.00           N+0
HETATM   17  C   UNK     0       7.403   0.065  -2.135  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.102  -0.767  -3.062  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.576   0.890  -2.312  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.273   0.767  -3.524  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.362   1.545  -3.759  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.818   2.466  -2.842  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.158   2.616  -1.636  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.613   3.542  -0.708  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.046   1.811  -1.413  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.389   1.966  -0.201  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.494  -0.274  -1.747  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.365  -1.392  -1.196  0.00  0.00           O+0
HETATM   29  O   UNK     0      -0.659   0.396  -2.066  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.978   0.050  -1.907  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.701   0.092  -3.227  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.713   0.932  -0.894  0.00  0.00           C+0
HETATM   33  N   UNK     0      -4.082   0.524  -0.930  0.00  0.00           N+0
HETATM   34  C   UNK     0      -4.815  -0.209   0.017  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.225  -0.589   1.074  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.242  -0.555  -0.167  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.142   0.582  -0.524  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.248   1.690   0.450  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.004   2.443   0.762  0.00  0.00           C+0
HETATM   40  N   UNK     0      -6.353   3.492   1.745  0.00  0.00           N+0
HETATM   41  C   UNK     0      -5.404   3.961   2.506  0.00  0.00           C+0
HETATM   42  N   UNK     0      -4.103   3.419   2.324  0.00  0.00           N+0
HETATM   43  N   UNK     0      -5.669   4.970   3.469  0.00  0.00           N+0
HETATM   44  N   UNK     0      -6.760  -1.317   0.964  0.00  0.00           N+0
HETATM   45  C   UNK     0      -7.271  -2.618   0.847  0.00  0.00           C+0
HETATM   46  O   UNK     0      -7.252  -3.107  -0.312  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.789  -3.344   1.981  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.798  -2.752   3.222  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.299  -3.394   4.352  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.792  -4.663   4.189  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.814  -5.309   2.991  0.00  0.00           C+0
HETATM   52  O   UNK     0      -9.323  -6.603   2.850  0.00  0.00           O+0
HETATM   53  C   UNK     0      -8.303  -4.635   1.873  0.00  0.00           C+0
HETATM   54  O   UNK     0      -8.341  -5.314   0.684  0.00  0.00           O+0
HETATM   55  C   UNK     0      -2.455   2.345  -1.208  0.00  0.00           C+0
HETATM   56  O   UNK     0      -3.323   3.200  -1.490  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.122   2.781  -1.193  0.00  0.00           O+0
HETATM   58  H   UNK     0       3.151   2.002  -3.750  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.035   1.103  -5.263  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.008   0.434  -3.956  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.960   0.854  -4.013  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.834  -1.267  -4.433  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.867   1.383  -1.824  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.758  -1.515  -1.593  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.449  -1.640  -1.584  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.133  -0.222   1.073  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.189  -1.661   0.658  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.157  -3.054   0.436  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.240  -1.715   0.860  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.072  -2.775   2.747  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.817  -3.118   2.785  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.955   1.094   5.422  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.827   1.375   3.881  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.820  -1.504   3.844  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.026  -0.653   5.372  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.686   0.713  -0.231  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.936   0.052  -4.267  0.00  0.00           H+0
HETATM   78  H   UNK     0      10.919   1.464  -4.702  0.00  0.00           H+0
HETATM   79  H   UNK     0      11.688   3.100  -3.013  0.00  0.00           H+0
HETATM   80  H   UNK     0      10.197   3.684   0.171  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.616   2.573   0.527  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.119  -0.988  -1.488  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.086  -0.458  -3.999  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.905   1.129  -3.564  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.682  -0.444  -3.203  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.253   0.697   0.120  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.635   0.816  -1.796  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.288  -1.267  -1.044  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.715   1.018  -1.480  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.111   0.162  -0.837  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.972   2.438   0.017  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.698   1.379   1.424  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.652   3.023  -0.135  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.209   1.876   1.248  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.404   3.991   1.820  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.886   2.476   2.691  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.970   5.154   4.207  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.539   5.538   3.468  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.727  -0.832   1.869  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.416  -1.746   3.367  0.00  0.00           H+0
HETATM  101  H   UNK     0      -8.304  -2.936   5.309  0.00  0.00           H+0
HETATM  102  H   UNK     0      -9.194  -5.188   5.071  0.00  0.00           H+0
HETATM  103  H   UNK     0      -9.679  -7.048   3.680  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.063  -5.079  -0.214  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.435   2.384  -0.583  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3    4   61                                             
CONECT    3    2   62                                                       
CONECT    4    2    5   27   63                                             
CONECT    5    4    6   64                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   16   65                                             
CONECT    9    8   10   66   67                                             
CONECT   10    9   11   68   69                                             
CONECT   11   10   12   70   71                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   72   73                                                  
CONECT   15   13   74   75                                                  
CONECT   16    8   17   76                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   25                                                  
CONECT   20   19   21   77                                                  
CONECT   21   20   22   78                                                  
CONECT   22   21   23   79                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   80                                                       
CONECT   25   23   26   19                                                  
CONECT   26   25   81                                                       
CONECT   27    4   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32   82                                             
CONECT   31   30   83   84   85                                             
CONECT   32   30   33   55   86                                             
CONECT   33   32   34   87                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   44   88                                             
CONECT   37   36   38   89   90                                             
CONECT   38   37   39   91   92                                             
CONECT   39   38   40   93   94                                             
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41   95   96                                                  
CONECT   43   41   97   98                                                  
CONECT   44   36   45   99                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   53                                                  
CONECT   48   47   49  100                                                  
CONECT   49   48   50  101                                                  
CONECT   50   49   51  102                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51  103                                                       
CONECT   53   51   54   47                                                  
CONECT   54   53  104                                                       
CONECT   55   32   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55  105                                                       
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    2                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    5                                                            
CONECT   65    8                                                            
CONECT   66    9                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   10                                                            
CONECT   70   11                                                            
CONECT   71   11                                                            
CONECT   72   14                                                            
CONECT   73   14                                                            
CONECT   74   15                                                            
CONECT   75   15                                                            
CONECT   76   16                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   22                                                            
CONECT   80   24                                                            
CONECT   81   26                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   38                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   42                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
CONECT   98   43                                                            
CONECT   99   44                                                            
CONECT  100   48                                                            
CONECT  101   49                                                            
CONECT  102   50                                                            
CONECT  103   52                                                            
CONECT  104   54                                                            
CONECT  105   57                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  212    0
END

RDKit          3D

105106  0  0  0  0  0  0  0  0999 V2000
    3.0715    0.9536   -4.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    0.2886   -3.6357 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6848   -1.0192   -4.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.3337   -2.0630 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9352   -0.4714   -1.6554 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986    0.0831   -1.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    1.3076   -1.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3578   -0.7958   -0.9419 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1762   -1.1751    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2254   -2.1058    1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764   -2.3514    2.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3406   -1.1194    3.1498 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6839   -0.4422    3.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2125    0.8079    4.4771 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255   -0.8881    4.4506 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5494    0.0879   -1.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4029    0.0646   -2.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1020   -0.7667   -3.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5757    0.8898   -2.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2726    0.7665   -3.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3618    1.5454   -3.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8180    2.4659   -2.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1583    2.6160   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6131    3.5415   -0.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0455    1.8106   -1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3891    1.9663   -0.2009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4935   -0.2737   -1.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650   -1.3922   -1.1960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6591    0.3959   -2.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779    0.0496   -1.9074 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7007    0.0917   -3.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127    0.9315   -0.8941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0816    0.5238   -0.9299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152   -0.2086    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2252   -0.5890    1.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2423   -0.5548   -0.1668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1424    0.5823   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2481    1.6902    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0042    2.4435    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3534    3.4924    1.7450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4039    3.9608    2.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1034    3.4189    2.3239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6692    4.9695    3.4691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7603   -1.3168    0.9644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2713   -2.6177    0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2515   -3.1073   -0.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7885   -3.3438    1.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7984   -2.7517    3.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2986   -3.3939    4.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7922   -4.6632    4.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8141   -5.3094    2.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3235   -6.6029    2.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3031   -4.6348    1.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3412   -5.3141    0.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4548    2.3453   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226    3.2002   -1.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    2.7809   -1.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511    2.0018   -3.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    1.1030   -5.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080    0.4342   -3.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596    0.8540   -4.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338   -1.2672   -4.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671    1.3832   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582   -1.5150   -1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492   -1.6404   -1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333   -0.2224    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1888   -1.6607    0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1575   -3.0536    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2400   -1.7146    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721   -2.7753    2.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8172   -3.1180    2.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546    1.0939    5.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8268    1.3749    3.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198   -1.5040    3.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0263   -0.6528    5.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6856    0.7125   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9362    0.0516   -4.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9195    1.4643   -4.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6883    3.1004   -3.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1970    3.6845    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6159    2.5727    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188   -0.9880   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0863   -0.4575   -3.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045    1.1295   -3.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820   -0.4443   -3.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    0.6970    0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353    0.8161   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2882   -1.2667   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7146    1.0179   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1112    0.1616   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9720    2.4377    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6978    1.3786    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6524    3.0229   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2093    1.8760    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040    3.9909    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855    2.4758    2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9704    5.1543    4.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5389    5.5381    3.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7270   -0.8315    1.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4161   -1.7458    3.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3044   -2.9362    5.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1939   -5.1877    5.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6786   -7.0482    3.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0627   -5.0787   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345    2.3844   -0.5831 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
  9 10  1  0
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 12 13  2  3
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  8 16  1  0
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 17 19  1  0
 19 20  2  0
 20 21  1  0
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 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
  4 27  1  0
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 37 38  1  0
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 57105  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3R)-2-{[(2S)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-3-{[(2S,3R)-2-{[(2S)-5-carbamimidamido-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxypentylidene]amino}-3-hydroxybutanoyl]oxy}butanoate	Generator

Chemical Formula

C₃₄H₄₈N₁₀O₁₃

Average Mass

804.8150 Da

Monoisotopic Mass

804.34023 Da

IUPAC Name

(2S,3R)-2-[(2S)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-{[(2S,3R)-2-[(2S)-5-[(diaminomethylidene)amino]-2-[(2,3-dihydroxyphenyl)formamido]pentanamido]-3-hydroxybutanoyl]oxy}butanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C34H48N10O13/c1-15(45)23(43-29(52)19(9-5-13-39-33(35)36)41-27(50)17-7-3-11-21(46)25(17)48)32(56)57-16(2)24(31(54)55)44-30(53)20(10-6-14-40-34(37)38)42-28(51)18-8-4-12-22(47)26(18)49/h3-4,7-8,11-12,15-16,19-20,23-24,45-49H,5-6,9-10,13-14H2,1-2H3,(H,41,50)(H,42,51)(H,43,52)(H,44,53)(H,54,55)(H4,35,36,39)(H4,37,38,40)/t15-,16-,19+,20+,23+,24+/m1/s1

InChI Key

WUGMTNYESVFCDC-MEVGPWJASA-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 sp. YM5-799	NPAtlas	22014204

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
Alpha-amino acid ester
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Hippuric acid or derivatives
Alpha-amino acid amide
Salicylamide
Salicylic acid or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Benzamide
Benzoic acid or derivatives
Catechol
Benzoyl
Phenol
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Fatty amide
Monocyclic benzene moiety
Hydroxy acid
N-acyl-amine
Benzenoid
Vinylogous acid
Carboxylic acid ester
Guanidine
Secondary carboxylic acid amide
Carboxamide group
Secondary alcohol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Carboxylic acid
Organic oxygen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
Organonitrogen compound
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

peptide (CHEBI:68886 )

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	-0.03	ALOGPS
logP	-5.5	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.83	ChemAxon
pKa (Strongest Basic)	10.98	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	409.95 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	198.44 m³·mol⁻¹	ChemAxon
Polarizability	80.93 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

NPA003377

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27025794

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70698060

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Matsuo Y, Kanoh K, Jang JH, Adachi K, Matsuda S, Miki O, Kato T, Shizuri Y: Streptobactin, a tricatechol-type siderophore from marine-derived Streptomyces sp. YM5-799. J Nat Prod. 2011 Nov 28;74(11):2371-6. doi: 10.1021/np200290j. Epub 2011 Oct 20. [PubMed:22014204 ]

Showing NP-Card for Dibenarthin (NP0010450)

MOL for NP0010450 (Dibenarthin)

3D MOL for NP0010450 (Dibenarthin)

3D SDF for NP0010450 (Dibenarthin)

3D-SDF for NP0010450 (Dibenarthin)

PDB for NP0010450 (Dibenarthin)

3D PDB for NP0010450 (Dibenarthin)

SMILES for NP0010450 (Dibenarthin)

INCHI for NP0010450 (Dibenarthin)

Structure for NP0010450 (Dibenarthin)

3D Structure for NP0010450 (Dibenarthin)