NP-MRD: Showing NP-Card for Polyoxin L (NP0021611)

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Record Information

Version

2.0

Created at

2021-01-06 06:53:39 UTC

Updated at

2021-07-15 17:36:48 UTC

NP-MRD ID

NP0021611

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Polyoxin L

Provided By

NPAtlas

Description

Polyoxin L is found in Streptomyces and Streptomyces cacaoi. Based on a literature review very few articles have been published on (2S)-2-{[(2S,3S,4S)-2-amino-1,3,4-trihydroxy-5-(C-hydroxycarbonimidoyloxy)pentylidene]amino}-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]acetic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105173D          

 56 57  0  0  0  0            999 V2000
    8.0067    3.1394   -0.8321 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2814    1.9121   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8261    0.8205   -0.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    1.9680   -0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432    0.7640   -0.7227 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7080    1.1549   -0.9485 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3079    2.0746   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253   -0.0635   -0.9914 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2284   -1.0058   -1.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   -0.7004    0.3464 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8031   -1.3418    0.8742 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.4750   -1.6553    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -2.8290    0.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -1.2462   -0.1731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -2.1780   -0.2253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3972   -2.2657   -1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359   -1.5767   -2.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -3.0840   -2.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -1.5541    0.6005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4080   -0.3059    0.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762    0.0272    1.0762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1865    1.1295    0.6721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0603    2.3022    1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8195    3.3983    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7008    3.1961   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4193    4.1755   -0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0514    0.9609   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1669   -0.1449   -0.9496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -1.2226    1.4166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0521   -1.5491    2.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -2.2784    0.6465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2157   -3.4301    1.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3351    3.6116    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5077    0.0429   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992    0.3387    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4086    2.4313   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0940   -1.4036   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0686   -0.2785   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5012   -3.5399   -2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -1.4892    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2529   -3.6491    1.4748 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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
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 22 23  1  0  0  0  0
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  5 36  1  0  0  0  0
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  6 38  1  6  0  0  0
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M  END

     RDKit          3D

 56 57  0  0  0  0  0  0  0  0999 V2000
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    7.2814    1.9121   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8253   -0.0635   -0.9914 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2284   -1.0058   -1.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   -0.7004    0.3464 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.4750   -1.6553    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1999   -1.2462   -0.1731 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242105173D          

 56 57  0  0  0  0            999 V2000
    8.0067    3.1394   -0.8321 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2814    1.9121   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8261    0.8205   -0.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    1.9680   -0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432    0.7640   -0.7227 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7080    1.1549   -0.9485 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3079    2.0746   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2157   -3.4301    1.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5077    0.0429   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992    0.3387    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    1.6892   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    2.4313   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106    0.2903   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940   -1.4036   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    0.1172    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287   -2.2522    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297   -1.4468    1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686   -0.2785   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735   -3.1365    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -3.5399   -2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -1.4892    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133    0.3077    1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547    2.4339    2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674    4.3621    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4822    1.8673   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854   -1.2190    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7059   -0.7825    3.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071   -2.4425   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529   -3.6491    1.4748 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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 19  1  0  0  0  0
 28 22  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 38  1  6  0  0  0
  7 39  1  0  0  0  0
  8 40  1  6  0  0  0
  9 41  1  0  0  0  0
 10 42  1  1  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  1  0  0  0
 18 47  1  0  0  0  0
 19 48  1  1  0  0  0
 21 49  1  1  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 27 52  1  0  0  0  0
 30 53  1  6  0  0  0
 31 54  1  0  0  0  0
 32 55  1  6  0  0  0
 33 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021611

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])OC(=O)N([H])[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N5O12/c17-6(8(24)4(22)3-32-15(18)30)12(27)20-7(14(28)29)11-9(25)10(26)13(33-11)21-2-1-5(23)19-16(21)31/h1-2,4,6-11,13,22,24-26H,3,17H2,(H2,18,30)(H,20,27)(H,28,29)(H,19,23,31)/t4-,6-,7-,8+,9-,10+,11+,13+/m0/s1

> <INCHI_KEY>
XQOJMTZGJFOLKB-XLUGQHFYSA-N

> <FORMULA>
C16H23N5O12

> <MOLECULAR_WEIGHT>
477.383

> <EXACT_MASS>
477.134321201

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.93782075032389

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,3S,4S)-2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanamido]-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid

> <ALOGPS_LOGP>
-2.35

> <JCHEM_LOGP>
-7.83384015978008

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.701813967475555

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0283505558372528

> <JCHEM_PKA_STRONGEST_BASIC>
7.528670436870356

> <JCHEM_POLAR_SURFACE_AREA>
284.3

> <JCHEM_REFRACTIVITY>
98.64729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-[(2S,3S,4S)-2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanamido][(2R,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 57  0  0  0  0  0  0  0  0999 V2000
    8.0067    3.1394   -0.8321 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2814    1.9121   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8261    0.8205   -0.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    1.9680   -0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432    0.7640   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080    1.1549   -0.9485 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3079    2.0746   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253   -0.0635   -0.9914 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2284   -1.0058   -1.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   -0.7004    0.3464 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8031   -1.3418    0.8742 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750   -1.6553    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -2.8290    0.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -1.2462   -0.1731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -2.1780   -0.2253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3972   -2.2657   -1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359   -1.5767   -2.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -3.0840   -2.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -1.5541    0.6005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4080   -0.3059    0.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762    0.0272    1.0762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1865    1.1295    0.6721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0603    2.3022    1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8195    3.3983    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7008    3.1961   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4193    4.1755   -0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8039    2.0111   -0.7087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0514    0.9609   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1669   -0.1449   -0.9496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -1.2226    1.4166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0521   -1.5491    2.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -2.2784    0.6465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2157   -3.4301    1.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3351    3.6116    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1988    3.5444   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077    0.0429   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992    0.3387    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    1.6892   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    2.4313   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106    0.2903   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940   -1.4036   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    0.1172    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287   -2.2522    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297   -1.4468    1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686   -0.2785   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735   -3.1365    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -3.5399   -2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -1.4892    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133    0.3077    1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547    2.4339    2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674    4.3621    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4822    1.8673   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854   -1.2190    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7059   -0.7825    3.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071   -2.4425   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529   -3.6491    1.4748 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
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 21 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 19  1  0
 28 22  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  6
  7 39  1  0
  8 40  1  6
  9 41  1  0
 10 42  1  1
 11 43  1  0
 11 44  1  0
 14 45  1  0
 15 46  1  1
 18 47  1  0
 19 48  1  1
 21 49  1  1
 23 50  1  0
 24 51  1  0
 27 52  1  0
 30 53  1  6
 31 54  1  0
 32 55  1  6
 33 56  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  N   UNK     0       8.007   3.139  -0.832  0.00  0.00           N+0
HETATM    2  C   UNK     0       7.281   1.912  -0.694  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.826   0.821  -0.441  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.917   1.968  -0.852  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.143   0.764  -0.723  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.708   1.155  -0.949  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.308   2.075  -0.001  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.825  -0.064  -0.991  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.228  -1.006  -1.931  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.629  -0.700   0.346  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.803  -1.342   0.874  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.475  -1.655   0.297  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.696  -2.829   0.692  0.00  0.00           O+0
HETATM   14  N   UNK     0       0.200  -1.246  -0.173  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.940  -2.178  -0.225  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.397  -2.266  -1.636  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.836  -1.577  -2.534  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.427  -3.084  -2.015  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.005  -1.554   0.601  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.408  -0.306   0.126  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.376   0.027   1.076  0.00  0.00           C+0
HETATM   22  N   UNK     0      -4.186   1.129   0.672  0.00  0.00           N+0
HETATM   23  C   UNK     0      -4.060   2.302   1.319  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.819   3.398   0.966  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.701   3.196  -0.082  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.419   4.176  -0.441  0.00  0.00           O+0
HETATM   27  N   UNK     0      -5.804   2.011  -0.709  0.00  0.00           N+0
HETATM   28  C   UNK     0      -5.051   0.961  -0.344  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.167  -0.145  -0.950  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.140  -1.223   1.417  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.052  -1.549   2.770  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.324  -2.278   0.647  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.216  -3.430   1.418  0.00  0.00           O+0
HETATM   34  H   UNK     0       8.335   3.612   0.048  0.00  0.00           H+0
HETATM   35  H   UNK     0       8.199   3.544  -1.770  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.508   0.043  -1.480  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.299   0.339   0.293  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.629   1.689  -1.948  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.409   2.431  -0.195  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.811   0.290  -1.366  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.094  -1.404  -1.736  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.375   0.117   1.086  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.929  -2.252   0.384  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.730  -1.447   1.902  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.069  -0.279  -0.483  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.574  -3.136   0.147  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.501  -3.540  -2.912  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.658  -1.489   1.661  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.813   0.308   1.989  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.355   2.434   2.145  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.767   4.362   1.441  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.482   1.867  -1.511  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.185  -1.219   1.132  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.706  -0.783   3.314  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.807  -2.442  -0.313  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.253  -3.649   1.475  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   36   37                                             
CONECT    6    5    7    8   38                                             
CONECT    7    6   39                                                       
CONECT    8    6    9   10   40                                             
CONECT    9    8   41                                                       
CONECT   10    8   11   12   42                                             
CONECT   11   10   43   44                                                  
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   45                                                  
CONECT   15   14   16   19   46                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   47                                                       
CONECT   19   15   20   32   48                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   30   49                                             
CONECT   22   21   23   28                                                  
CONECT   23   22   24   50                                                  
CONECT   24   23   25   51                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   52                                                  
CONECT   28   27   29   22                                                  
CONECT   29   28                                                            
CONECT   30   21   31   32   53                                             
CONECT   31   30   54                                                       
CONECT   32   30   33   19   55                                             
CONECT   33   32   56                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    5                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    7                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   21                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   27                                                            
CONECT   53   30                                                            
CONECT   54   31                                                            
CONECT   55   32                                                            
CONECT   56   33                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  114    0
END

RDKit          3D

56 57  0  0  0  0  0  0  0  0999 V2000
    8.0067    3.1394   -0.8321 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2814    1.9121   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8261    0.8205   -0.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    1.9680   -0.8519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432    0.7640   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080    1.1549   -0.9485 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3079    2.0746   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8253   -0.0635   -0.9914 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2284   -1.0058   -1.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289   -0.7004    0.3464 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8031   -1.3418    0.8742 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750   -1.6553    0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -2.8290    0.6921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1999   -1.2462   -0.1731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -2.1780   -0.2253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3972   -2.2657   -1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359   -1.5767   -2.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -3.0840   -2.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -1.5541    0.6005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4080   -0.3059    0.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762    0.0272    1.0762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1865    1.1295    0.6721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0603    2.3022    1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8195    3.3983    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7008    3.1961   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4193    4.1755   -0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8039    2.0111   -0.7087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0514    0.9609   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1669   -0.1449   -0.9496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404   -1.2226    1.4166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0521   -1.5491    2.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -2.2784    0.6465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2157   -3.4301    1.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3351    3.6116    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1988    3.5444   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5077    0.0429   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992    0.3387    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    1.6892   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    2.4313   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106    0.2903   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940   -1.4036   -1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747    0.1172    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287   -2.2522    0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297   -1.4468    1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686   -0.2785   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735   -3.1365    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -3.5399   -2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576   -1.4892    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133    0.3077    1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547    2.4339    2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674    4.3621    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4822    1.8673   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854   -1.2190    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7059   -0.7825    3.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8071   -2.4425   -0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529   -3.6491    1.4748 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
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 21 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 19  1  0
 28 22  1  0
  1 34  1  0
  1 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  6
  7 39  1  0
  8 40  1  6
  9 41  1  0
 10 42  1  1
 11 43  1  0
 11 44  1  0
 14 45  1  0
 15 46  1  1
 18 47  1  0
 19 48  1  1
 21 49  1  1
 23 50  1  0
 24 51  1  0
 27 52  1  0
 30 53  1  6
 31 54  1  0
 32 55  1  6
 33 56  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[(2S,3S,4S)-2-amino-1,3,4-trihydroxy-5-(C-hydroxycarbonimidoyloxy)pentylidene]amino}-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]acetate	Generator

Chemical Formula

C₁₆H₂₃N₅O₁₂

Average Mass

477.3830 Da

Monoisotopic Mass

477.13432 Da

IUPAC Name

(2S)-2-[(2S,3S,4S)-2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanamido]-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid

Traditional Name

(S)-[(2S,3S,4S)-2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanamido][(2R,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid

CAS Registry Number

Not Available

SMILES

N[C@@H]([C@H](O)[C@@H](O)COC(N)=O)C(=O)N[C@@H]([C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)C(O)=O

InChI Identifier

InChI=1S/C16H23N5O12/c17-6(8(24)4(22)3-32-15(18)30)12(27)20-7(14(28)29)11-9(25)10(26)13(33-11)21-2-1-5(23)19-16(21)31/h1-2,4,6-11,13,22,24-26H,3,17H2,(H2,18,30)(H,20,27)(H,28,29)(H,19,23,31)/t4-,6-,7-,8+,9-,10+,11+,13+/m0/s1

InChI Key

XQOJMTZGJFOLKB-XLUGQHFYSA-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	5358618
Streptomyces cacaoi	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.4	ALOGPS
logP	-7.8	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.03	ChemAxon
pKa (Strongest Basic)	7.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	284.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	98.65 m³·mol⁻¹	ChemAxon
Polarizability	42.94 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

NPA024651

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9937230

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11762533

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Polyoxin L (NP0021611)

MOL for NP0021611 (Polyoxin L)

3D MOL for NP0021611 (Polyoxin L)

3D SDF for NP0021611 (Polyoxin L)

3D-SDF for NP0021611 (Polyoxin L)

PDB for NP0021611 (Polyoxin L)

3D PDB for NP0021611 (Polyoxin L)

SMILES for NP0021611 (Polyoxin L)

INCHI for NP0021611 (Polyoxin L)

Structure for NP0021611 (Polyoxin L)

3D Structure for NP0021611 (Polyoxin L)