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-(2,4-dichlorobenzoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid (NP0197402)

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Record Information

Version

2.0

Created at

2022-09-04 15:39:30 UTC

Updated at

2022-09-04 15:39:30 UTC

NP-MRD ID

NP0197402

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-(2,4-dichlorobenzoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid

Description

2,4-Dichlorobenzoyl-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. (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-(2,4-dichlorobenzoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid is found in Apis cerana. (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-(2,4-dichlorobenzoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid was first documented in 1996 (PMID: 8626335). Based on a literature review very few articles have been published on 2,4-dichlorobenzoyl-CoA.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042217392D          

 58 61  0  0  1  0            999 V2000
   -5.2497   -3.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5853   -3.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9209   -4.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316   -4.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -3.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -4.0136    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -3.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461   -4.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -4.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -3.8642    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -3.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -4.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -3.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -4.8826    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -4.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -5.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   -5.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3390   -3.4918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4252   -2.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0064   -3.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9202   -4.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7601   -3.6412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4275   -4.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1812   -3.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8486   -4.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7624   -5.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6023   -3.9399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2698   -4.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1835   -5.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8510   -5.7303    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7647   -6.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0110   -6.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4322   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3459   -7.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0134   -8.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7670   -8.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4345   -8.4904    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -13.8533   -7.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1858   -6.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2721   -5.8796    0.0000 Cl  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
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 18 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  4  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  4  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  2  0  0  0  0
 51 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

 96 99  0  0  0  0  0  0  0  0999 V2000
    1.7570   -1.0481   -2.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8051   -0.6486   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243    0.8046   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560   -0.9333   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836   -0.1563   -1.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -0.4638   -0.3775 P   0  0  1  0  0  5  0  0  0  0  0  0
   -2.1713    0.2428    0.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2309    0.0369   -1.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2364   -2.1113   -0.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624   -2.3382    0.9916 P   0  0  2  0  0  5  0  0  0  0  0  0
   -3.3381   -1.5628    2.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578   -3.9975    1.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0097   -1.9698    0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9606   -1.4130    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2316   -1.1191    0.3486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1582   -0.5900    1.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8283    0.3904    0.5922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7445    1.1996    1.2669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5550    2.1547    2.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7369    2.7256    2.5580 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7134    2.1401    1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0903    2.3304    1.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7356    3.3303    2.6610 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7956    1.5478    1.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2068    0.6249    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8565    0.4295    0.2452 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1109    1.1987    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6089    1.1353    0.0395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8556    2.2060   -0.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0275   -0.0918   -0.7100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6451   -0.2961   -1.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0368    0.1538   -3.3072 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.5731   -0.2057   -3.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0843    1.8509   -3.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7637   -0.6147   -4.6532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459   -1.5322   -0.2104 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0283   -1.2454   -0.9675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143   -1.0884    1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546   -0.5096    1.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035   -1.2123    1.7247 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737   -1.8040    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4533   -2.2466    1.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5137   -2.8718    1.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1406   -4.1405    0.5791 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5372   -2.3123    0.8465 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6857   -1.6899    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1652   -1.6773   -0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7402   -0.7627   -0.9292 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    0.9623   -0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2538    1.4067   -0.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5438    1.8824   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5140    2.6712    0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5469    3.5488    1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6061    3.6634    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8860    4.7927    0.5213 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.6302    2.8952   -0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6060    2.0132   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6208    1.0187   -2.6400 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -2.0927   -2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -0.3304   -2.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994   -0.9036   -2.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689    1.3509   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268    1.1947   -1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7737    1.0117    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452   -2.0225   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -0.7953    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    0.8920   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4017   -4.5495    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5400   -0.4096    1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1080   -2.0182    2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5952   -2.0968   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3291   -0.1759   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6272    2.4882    2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6565    4.3562    2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2935    3.1166    3.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8605    0.0281   -0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9695    1.3743    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1892    2.9236   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9808    0.1498   -0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0346    2.1739   -3.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6782   -0.8772   -4.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705   -2.5812   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0268   -0.2425   -1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3414    0.3978    2.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062   -2.7226    0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8247   -1.0078    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533   -1.3492    2.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934   -2.9686    2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805   -4.2052   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6663   -0.5701    0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5985   -2.1081    1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4203   -1.1535   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3168   -2.7131   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6758    2.5777    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47 92  1  0
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 52 94  1  0
 53 95  1  0
 56 96  1  0
M  END


  Mrv1652309042217392D          

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   -6.4252   -2.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9202   -4.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7601   -3.6412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4275   -4.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1812   -3.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8486   -4.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7624   -5.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6023   -3.9399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2698   -4.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1835   -5.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8510   -5.7303    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7647   -6.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0110   -6.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4322   -7.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3459   -7.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0134   -8.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7670   -8.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4345   -8.4904    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -13.8533   -7.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1858   -6.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2721   -5.8796    0.0000 Cl  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
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
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 18 19  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
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 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 18 27  1  0  0  0  0
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 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  4  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  4  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  2  0  0  0  0
 51 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197402

> <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=C(N)N=CN=C12)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)C1=CC=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C28H38Cl2N7O17P3S/c1-28(2,22(40)25(41)33-6-5-18(38)32-7-8-58-27(42)15-4-3-14(29)9-16(15)30)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)37-13-36-19-23(31)34-12-35-24(19)37/h3-4,9,12-13,17,20-22,26,39-40H,5-8,10-11H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t17-,20-,21-,22+,26-/m1/s1

> <INCHI_KEY>
MBVYUVNTXZVQRL-TYHXJLICSA-N

> <FORMULA>
C28H38Cl2N7O17P3S

> <MOLECULAR_WEIGHT>
940.53

> <EXACT_MASS>
939.0634804

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
82.36650153812946

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(2,4-dichlorobenzoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid

> <JCHEM_LOGP>
-0.9834251373127733

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.89143728145998

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8201765691743517

> <JCHEM_PKA_STRONGEST_BASIC>
4.139491424345103

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
203.53149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(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-(2,4-dichlorobenzoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.800  -5.738   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.426  -7.144   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.052  -8.551   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.019  -7.771   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.773  -6.866   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      -6.366  -7.492   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      -5.740  -6.085   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -6.993  -8.899   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -4.959  -8.118   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0      -3.714  -7.213   0.000  0.00  0.00           P+0
HETATM   11  O   UNK     0      -4.619  -5.967   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.808  -8.459   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.468  -6.308   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.061  -6.934   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.185  -6.029   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.185  -4.489   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       4.924   1.777   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       6.258  -0.533   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       4.924  -2.843   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.555  -5.259   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.095  -5.259   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.650  -6.505   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.126  -7.970   0.000  0.00  0.00           O+0
HETATM   32  P   UNK     0       1.095  -9.114   0.000  0.00  0.00           P+0
HETATM   33  O   UNK     0      -0.049  -8.084   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.240 -10.145   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.065 -10.259   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -11.833  -6.518   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -11.994  -4.987   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -13.079  -7.423   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -12.918  -8.955   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0     -14.485  -6.797   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0     -15.731  -7.702   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -17.138  -7.076   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -18.384  -7.981   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -18.223  -9.512   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0     -19.791  -7.355   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0     -21.037  -8.260   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -20.876  -9.791   0.000  0.00  0.00           C+0
HETATM   48  S   UNK     0     -22.122 -10.696   0.000  0.00  0.00           S+0
HETATM   49  C   UNK     0     -21.961 -12.228   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -20.554 -12.854   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -23.207 -13.133   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -23.046 -14.665   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -24.292 -15.570   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -25.698 -14.944   0.000  0.00  0.00           C+0
HETATM   55 Cl   UNK     0     -26.944 -15.849   0.000  0.00  0.00          Cl+0
HETATM   56  C   UNK     0     -25.859 -13.412   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -24.614 -12.507   0.000  0.00  0.00           C+0
HETATM   58 Cl   UNK     0     -24.775 -10.975   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4   36                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   30                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   21   18                                                  
CONECT   28   17   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   15   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36    2   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   57                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   51   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

View in JSmol

Synonyms

Value	Source
2,4-Dichlorobenzoyl-coenzyme A	ChEBI

Chemical Formula

C₂₈H₃₈Cl₂N₇O₁₇P₃S

Average Mass

940.5300 Da

Monoisotopic Mass

939.06348 Da

IUPAC Name

(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(2,4-dichlorobenzoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid

Traditional 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-(2,4-dichlorobenzoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid

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=C(N)N=CN=C12)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)C1=CC=C(Cl)C=C1Cl

InChI Identifier

InChI=1S/C28H38Cl2N7O17P3S/c1-28(2,22(40)25(41)33-6-5-18(38)32-7-8-58-27(42)15-4-3-14(29)9-16(15)30)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)37-13-36-19-23(31)34-12-35-24(19)37/h3-4,9,12-13,17,20-22,26,39-40H,5-8,10-11H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t17-,20-,21-,22+,26-/m1/s1

InChI Key

MBVYUVNTXZVQRL-TYHXJLICSA-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
2-halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Thiobenzoic acid or derivatives
Benzoic acid or derivatives
Imidazopyrimidine
Purine
1,3-dichlorobenzene
Benzoyl
Chlorobenzene
Aminopyrimidine
Halobenzene
Monoalkyl phosphate
Aryl chloride
Fatty amide
Monocyclic benzene moiety
Monosaccharide
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Aryl halide
Alkyl phosphate
Benzenoid
Phosphoric acid ester
Imidolactam
Pyrimidine
Tetrahydrofuran
Vinylogous halide
Azole
Heteroaromatic compound
Imidazole
Carboxamide group
Amino acid or derivatives
Thiocarboxylic acid ester
Carbothioic s-ester
Secondary carboxylic acid amide
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Sulfenyl compound
Primary amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Alcohol
Organohalogen compound
Amine
Organochloride
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dichlorobenzoyl-CoA (CHEBI:15470 )

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	-0.98	ChemAxon
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.14	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	370.61 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	203.53 m³·mol⁻¹	ChemAxon
Polarizability	82.37 Å³	ChemAxon
Number of Rings	4	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

7822078

KEGG Compound ID

C06671

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9543105

PDB ID

Not Available

ChEBI ID

15470

Good Scents ID

Not Available

References

General References

Romanov V, Hausinger RP: NADPH-dependent reductive ortho dehalogenation of 2,4-dichlorobenzoic acid in Corynebacterium sepedonicum KZ-4 and Coryneform bacterium strainNTB-1 via 2,4-dichlorobenzoyl coenzyme A. J Bacteriol. 1996 May;178(9):2656-61. doi: 10.1128/jb.178.9.2656-2661.1996. [PubMed:8626335 ]
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-(2,4-dichlorobenzoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid (NP0197402)

MOL for NP0197402 ((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-(2,4-dichlorobenzoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

3D MOL for NP0197402 ((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-(2,4-dichlorobenzoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

3D SDF for NP0197402 ((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-(2,4-dichlorobenzoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

3D-SDF for NP0197402 ((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-(2,4-dichlorobenzoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

PDB for NP0197402 ((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-(2,4-dichlorobenzoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

3D PDB for NP0197402 ((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-(2,4-dichlorobenzoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

SMILES for NP0197402 ((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-(2,4-dichlorobenzoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

INCHI for NP0197402 ((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-(2,4-dichlorobenzoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

Structure for NP0197402 ((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-(2,4-dichlorobenzoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)

3D Structure for NP0197402 ((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-(2,4-dichlorobenzoylsulfanyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid)