NP-MRD: Showing NP-Card for (2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(but-3-enoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid (NP0303606)

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Record Information

Version

2.0

Created at

2022-09-10 18:05:47 UTC

Updated at

2022-09-10 18:05:48 UTC

NP-MRD ID

NP0303606

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(but-3-enoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid

Description

Vinylacetyl-CoA, also known as 3-butenoyl-CoA, belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. Thus, vinylacetyl-CoA is considered to be a fatty ester lipid molecule. (2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(but-3-enoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid is found in Apis cerana. Vinylacetyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

 
  Mrv1533006051510352D          
 
 53 55  0  0  1  0            999 V2000
   17.4620  -20.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1765  -20.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8909  -20.9963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.6054  -20.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3199  -20.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0343  -20.5838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7488  -20.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4633  -20.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1777  -20.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8922  -20.5838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6067  -20.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3211  -20.5838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.0356  -20.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7501  -20.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4645  -20.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1765  -19.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7488  -21.8212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6067  -21.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3211  -19.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.2895  -20.9963    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.1145  -20.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2895  -21.8213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4613  -18.0675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.2863  -18.0675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.5412  -17.2829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.8738  -16.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2063  -17.2829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.3188  -17.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9763  -18.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7712  -18.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7800  -16.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2090  -17.0363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2090  -16.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4945  -15.7988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0656  -15.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3510  -16.2113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3510  -17.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0656  -14.9739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4869  -17.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.3119  -16.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1369  -17.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3119  -19.1824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7377  -20.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0281  -20.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  6  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 25 29  1  0  0  0  0
 27 30  1  6  0  0  0
 25 31  1  1  0  0  0
 26 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 37 42  1  0  0  0  0
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 38 45  1  0  0  0  0
 42 46  1  0  0  0  0
 29 39  1  6  0  0  0
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 48 51  1  0  0  0  0
 22 51  1  0  0  0  0
  1 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END

     RDKit          3D

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    5.1519   -1.0119    0.9943 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    0.2477    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1526    1.2615    0.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    0.4061    1.4785 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5636   -0.7761    1.8979 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    1.0012    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    0.0094   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935    2.3032   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708    1.1794    0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -0.0225    1.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948    0.1962    2.0474 P   0  0  2  0  0  5  0  0  0  0  0  0
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 22 77  1  0
 22 78  1  0
 26 79  1  0
 30 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  6
 35 84  1  6
 46 89  1  1
 47 90  1  0
 48 91  1  6
 52 92  1  0
 53 93  1  0
 37 85  1  0
 43 88  1  0
 41 86  1  0
 41 87  1  0
 17 69  1  1
 18 70  1  0
 14 68  1  0
 13 66  1  0
 13 67  1  0
 12 64  1  0
 12 65  1  0
  9 63  1  0
  8 61  1  0
  8 62  1  0
  7 59  1  0
  7 60  1  0
  3 57  1  0
  3 58  1  0
  2 56  1  0
  1 54  1  0
  1 55  1  0
M  END

 
  Mrv1533006051510352D          
 
 53 55  0  0  1  0            999 V2000
   17.4620  -20.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1765  -20.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8909  -20.9963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.6054  -20.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3199  -20.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0343  -20.5838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7488  -20.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4633  -20.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1777  -20.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8922  -20.5838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6067  -20.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3211  -20.5838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.0356  -20.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7501  -20.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4645  -20.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1765  -19.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7488  -21.8212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6067  -21.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3211  -19.7588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0356  -20.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0356  -21.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2895  -20.9963    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.1145  -20.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2895  -21.8213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4613  -18.0675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.2863  -18.0675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.5412  -17.2829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.8738  -16.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2063  -17.2829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.3188  -17.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9763  -18.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7712  -18.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5962  -18.7349    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.5962  -17.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4212  -18.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5962  -19.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7800  -16.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7800  -17.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2090  -17.0363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2090  -16.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4945  -15.7988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0656  -15.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3510  -16.2113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3510  -17.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0656  -17.4488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0656  -14.9739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4869  -17.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3119  -17.2849    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.3119  -16.4599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1369  -17.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3119  -19.1824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7377  -20.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0281  -20.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  6  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  6  0  0  0
 25 31  1  1  0  0  0
 26 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 38 45  1  0  0  0  0
 42 46  1  0  0  0  0
 29 39  1  6  0  0  0
 30 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 22 51  1  0  0  0  0
  1 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0303606

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4,12-14,18-20,24,35-36H,1,5-11H2,2-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1

> <INCHI_KEY>
UATIGEHITDTAGF-CITAKDKDSA-N

> <FORMULA>
C25H40N7O17P3S

> <MOLECULAR_WEIGHT>
835.61

> <EXACT_MASS>
835.141425024

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
73.05077360116589

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(but-3-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-5.083627896165921

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9035538370263239

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8207476508908789

> <JCHEM_PKA_STRONGEST_BASIC>
4.945907435196925

> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994

> <JCHEM_REFRACTIVITY>
181.48

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vinylacetyl-coa

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JUN-15         0                                  
HETATM    1  C   UNK     0      32.596 -39.193   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.929 -38.423   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0      35.263 -39.193   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0      36.597 -38.423   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      37.930 -39.193   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      39.264 -38.423   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      40.598 -39.193   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      41.931 -38.423   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      43.265 -39.193   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      44.599 -38.423   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      45.932 -39.193   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      47.266 -38.423   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      48.600 -39.193   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      49.934 -38.423   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      51.267 -39.193   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      33.929 -36.883   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      40.598 -40.733   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      45.932 -40.733   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      47.266 -36.883   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      48.600 -37.653   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      48.600 -40.733   0.000  0.00  0.00           C+0
HETATM   22  P   UNK     0      52.807 -39.193   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      54.347 -39.193   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      52.807 -40.733   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      45.661 -33.726   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      47.201 -33.726   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      47.677 -32.261   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      46.431 -31.356   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      45.185 -32.261   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      49.128 -31.790   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      44.756 -34.972   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      48.106 -34.972   0.000  0.00  0.00           O+0
HETATM   33  P   UNK     0      49.646 -34.972   0.000  0.00  0.00           P+0
HETATM   34  O   UNK     0      49.646 -33.432   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      51.186 -34.972   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      49.646 -36.512   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      40.656 -30.261   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      40.656 -31.801   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      43.323 -31.801   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      43.323 -30.261   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      41.990 -29.491   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      39.322 -29.491   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      37.989 -30.261   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      37.989 -31.801   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      39.322 -32.571   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      39.322 -27.951   0.000  0.00  0.00           N+0
HETATM   47  O   UNK     0      51.309 -32.265   0.000  0.00  0.00           O+0
HETATM   48  P   UNK     0      52.849 -32.265   0.000  0.00  0.00           P+0
HETATM   49  O   UNK     0      52.849 -30.725   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      54.389 -32.265   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      52.849 -35.807   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      31.244 -38.412   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      29.919 -39.177   0.000  0.00  0.00           C+0
CONECT    1    2   52                                                       
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   20   21                                             
CONECT   14   13   15                                                       
CONECT   15   14   22                                                       
CONECT   16    2                                                            
CONECT   17    7                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   13                                                            
CONECT   22   15   23   24   51                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   26   29   31                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   25   39                                                  
CONECT   30   27   47                                                       
CONECT   31   25                                                            
CONECT   32   26   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   38   41   42                                                  
CONECT   38   37   39   45                                                  
CONECT   39   38   40   29                                                  
CONECT   40   39   41                                                       
CONECT   41   40   37                                                       
CONECT   42   37   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   38                                                       
CONECT   46   42                                                            
CONECT   47   30   48                                                       
CONECT   48   47   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   22                                                       
CONECT   52    1   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

View in JSmol

Synonyms

Value	Source
3-Butenoyl-CoA	ChEBI
But-3-enoyl-CoA	ChEBI

Chemical Formula

C₂₅H₄₀N₇O₁₇P₃S

Average Mass

835.6100 Da

Monoisotopic Mass

835.14143 Da

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(but-3-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

Traditional Name

vinylacetyl-coa

CAS Registry Number

Not Available

SMILES

CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC=C

InChI Identifier

InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4,12-14,18-20,24,35-36H,1,5-11H2,2-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1

InChI Key

UATIGEHITDTAGF-CITAKDKDSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Apis cerana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

butenoyl-CoA (CHEBI:15543 )

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	-0.29	ALOGPS
logP	-5.1	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	181.48 m³·mol⁻¹	ChemAxon
Polarizability	73.05 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C02331

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11966119

PDB ID

Not Available

ChEBI ID

15543

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(but-3-enoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid (NP0303606)

MOL for NP0303606 ((2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(but-3-enoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

3D MOL for NP0303606 ((2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(but-3-enoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

3D SDF for NP0303606 ((2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(but-3-enoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

3D-SDF for NP0303606 ((2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(but-3-enoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

PDB for NP0303606 ((2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(but-3-enoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

3D PDB for NP0303606 ((2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(but-3-enoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

SMILES for NP0303606 ((2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(but-3-enoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

INCHI for NP0303606 ((2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(but-3-enoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

Structure for NP0303606 ((2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(but-3-enoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

3D Structure for NP0303606 ((2r)-4-[({[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-n-(2-{[2-(but-3-enoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)