NP-MRD: Showing NP-Card for Nicotinamide dinucleotide (NP0002604)

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Record Information

Version

1.0

Created at

2020-11-23 18:25:04 UTC

Updated at

2021-08-19 23:59:12 UTC

NP-MRD ID

NP0002604

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nicotinamide dinucleotide

Provided By

BMRB

Description

NAD is also known as beta-nad or DPN. NAD exists in both E. Coli (prokaryote) and yeast (eukaryote). In humans, NAD is involved in the thyroid hormone synthesis pathway. NAD is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Nicotinamide dinucleotide is found in Trypanosoma brucei. It was first documented in 2008 (PMID: 17984079). Based on a literature review a significant number of articles have been published on NAD (PMID: 34375044) (PMID: 34374896) (PMID: 34374810) (PMID: 34374300).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652305271900232D          

 44 48  0  0  1  0            999 V2000
    5.1419    0.5876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621    0.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347   -0.7835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6127    1.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    0.4144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567   -0.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -1.5520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1306    1.9060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269    0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937   -0.7684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8536   -1.5520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1720   -2.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232    1.6462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    2.8817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215   -0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -2.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622   -0.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   -0.4934    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -0.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   -1.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770    0.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -0.4934    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366   -0.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513   -1.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551    0.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916   -0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563   -0.7572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0382   -0.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -1.5934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6974   -0.8175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4186   -1.6123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0851   -2.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5073   -0.0263    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.8820   -2.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782    0.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2908    0.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8745    1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3021    1.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090    1.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1926    1.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1926    2.4410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580    1.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  1  0  0  0
 32 35  1  6  0  0  0
 33 36  1  1  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 32 33  1  0  0  0  0
 40 41  2  0  0  0  0
M  CHG  1  35   1
M  END

NP0002604
     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
   11.0487   -0.1231    0.5939 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5535    1.1809    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3284    2.0385    1.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1283    1.4530    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6528    2.7003    1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3171    2.9927    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905    2.0085    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9288    0.7793    0.0608 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.0499   -0.2426   -0.4583 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9657    0.2838   -1.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2113   -0.8659   -1.3863 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8420   -0.5536   -1.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    0.2408   -1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201    0.6472   -1.5976 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7345    1.1091   -3.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341    1.9126   -0.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -0.7150   -1.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -1.2133    0.1076 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1594   -2.6357    0.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -0.2657    1.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245   -1.2568    0.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -0.2770    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948   -0.4178    0.9377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0250    0.5305    0.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1702    0.0971    1.1775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3492    0.7894    0.7604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8339    1.9059    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9535    2.3101    0.7103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2009    1.4404   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2118    1.3583   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2340    2.3370   -1.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1341    0.3267   -2.1070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1381   -0.5851   -2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1679   -0.5023   -1.1183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1961    0.5010   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2090   -1.3781    1.0702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2771   -1.9965    2.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988   -1.7034    0.5556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2775   -2.8079    1.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999   -1.4926   -0.0294 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9803   -2.8685   -0.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4307   -1.0943    0.6037 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1940   -2.2553    0.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2520    0.5333    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8168   -0.5981   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687   -0.6358    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3188    3.4663    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653    3.9882    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4473    2.2558    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5700   -0.9264   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806   -1.5577   -2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909   -0.1632   -2.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -1.5327   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243    2.3780   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453    0.3710    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172    0.7000    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -0.4560   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0154   -0.4017    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628    0.3559    2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4227    2.4592    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6570    2.6002   -2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5831    2.8080   -0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1790   -1.3737   -2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9903   -1.8208    0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0753   -2.9625    2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861   -1.7731   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6581   -3.6095    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486   -1.1008    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695   -3.1900   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2832   -0.5644    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5461   -2.4836   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6111   -0.4581   -0.0115 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 25 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 11 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
  8 44  2  0
 44  4  1  0
 42  9  1  0
 38 23  1  0
 35 26  1  0
 35 29  1  0
  1 45  1  0
  1 46  1  0
  5 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  6
 11 51  1  6
 12 52  1  0
 12 53  1  0
 16 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  1
 25 59  1  1
 27 60  1  0
 31 61  1  0
 31 62  1  0
 33 63  1  0
 36 64  1  6
 37 65  1  0
 38 66  1  6
 39 67  1  0
 40 68  1  1
 41 69  1  0
 42 70  1  1
 43 71  1  0
 44 72  1  0
M  CHG  1   8   1
M  END


  Mrv1652305271900232D          

 44 48  0  0  1  0            999 V2000
    5.1419    0.5876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621    0.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347   -0.7835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6127    1.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    0.4144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567   -0.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -1.5520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1306    1.9060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269    0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937   -0.7684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8536   -1.5520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1720   -2.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232    1.6462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    2.8817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215   -0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -2.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622   -0.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   -0.4934    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -0.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   -1.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770    0.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -0.4934    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366   -0.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8513   -1.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551    0.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5916   -0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3563   -0.7572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0382   -0.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711   -1.5934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6974   -0.8175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4186   -1.6123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0851   -2.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5073   -0.0263    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.8820   -2.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782    0.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2908    0.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8745    1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3021    1.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090    1.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1926    1.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1926    2.4410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4580    1.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  1  0  0  0
 32 35  1  6  0  0  0
 33 36  1  1  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 32 33  1  0  0  0  0
 40 41  2  0  0  0  0
M  CHG  1  35   1
M  END
> <DATABASE_ID>
NP0002604

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

> <INCHI_KEY>
BAWFJGJZGIEFAR-NNYOXOHSSA-O

> <FORMULA>
C21H28N7O14P2

> <MOLECULAR_WEIGHT>
664.433

> <EXACT_MASS>
664.116946663

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
55.833807292893255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-5-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-9.866487273821402

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.1873599316560752

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8536300079335266

> <JCHEM_PKA_STRONGEST_BASIC>
4.009031974187107

> <JCHEM_POLAR_SURFACE_AREA>
318.2599999999999

> <JCHEM_REFRACTIVITY>
141.99689999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

NP0002604
     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
   11.0487   -0.1231    0.5939 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5535    1.1809    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3284    2.0385    1.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1283    1.4530    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6528    2.7003    1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3171    2.9927    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905    2.0085    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9288    0.7793    0.0608 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.0499   -0.2426   -0.4583 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9657    0.2838   -1.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2113   -0.8659   -1.3863 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8420   -0.5536   -1.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    0.2408   -1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201    0.6472   -1.5976 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7345    1.1091   -3.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341    1.9126   -0.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -0.7150   -1.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -1.2133    0.1076 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1594   -2.6357    0.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -0.2657    1.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245   -1.2568    0.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -0.2770    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948   -0.4178    0.9377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0250    0.5305    0.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1702    0.0971    1.1775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3492    0.7894    0.7604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8339    1.9059    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9535    2.3101    0.7103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2009    1.4404   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2118    1.3583   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2340    2.3370   -1.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1341    0.3267   -2.1070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1381   -0.5851   -2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1679   -0.5023   -1.1183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1961    0.5010   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2090   -1.3781    1.0702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2771   -1.9965    2.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988   -1.7034    0.5556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2775   -2.8079    1.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999   -1.4926   -0.0294 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9803   -2.8685   -0.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4307   -1.0943    0.6037 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1940   -2.2553    0.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2520    0.5333    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8168   -0.5981   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687   -0.6358    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3188    3.4663    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653    3.9882    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4473    2.2558    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5700   -0.9264   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806   -1.5577   -2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909   -0.1632   -2.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -1.5327   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243    2.3780   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453    0.3710    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172    0.7000    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -0.4560   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0154   -0.4017    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628    0.3559    2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4227    2.4592    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6570    2.6002   -2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5831    2.8080   -0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1790   -1.3737   -2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9903   -1.8208    0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0753   -2.9625    2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861   -1.7731   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6581   -3.6095    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486   -1.1008    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695   -3.1900   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2832   -0.5644    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5461   -2.4836   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6111   -0.4581   -0.0115 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 25 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 11 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
  8 44  2  0
 44  4  1  0
 42  9  1  0
 38 23  1  0
 35 26  1  0
 35 29  1  0
  1 45  1  0
  1 46  1  0
  5 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  6
 11 51  1  6
 12 52  1  0
 12 53  1  0
 16 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  1
 25 59  1  1
 27 60  1  0
 31 61  1  0
 31 62  1  0
 33 63  1  0
 36 64  1  6
 37 65  1  0
 38 66  1  6
 39 67  1  0
 40 68  1  1
 41 69  1  0
 42 70  1  1
 43 71  1  0
 44 72  1  0
M  CHG  1   8   1
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  N   UNK     0       9.598   1.097   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       8.143   1.554   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.211  -1.463   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.477   2.342   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.129   3.080   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.807   0.774   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       7.946  -0.549   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.747  -2.897   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       9.577   3.558   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.792   3.853   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.464   1.519   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.708  -1.434   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.193  -2.897   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.654  -4.135   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       5.457   3.073   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       6.786   5.379   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       5.267  -0.984   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.315  -4.135   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.036  -0.928   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0       2.384  -0.921   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0       0.316  -0.928   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.384  -2.707   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.384   0.788   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      -1.596  -0.921   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      -3.242  -0.935   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.589  -2.630   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.596   0.795   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.838  -0.914   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.265  -1.413   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.538  -0.570   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.666  -2.974   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.768  -1.526   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.248  -3.010   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.759  -4.099   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0     -10.280  -0.049   0.000  0.00  0.00           N+1
HETATM   36  O   UNK     0      -9.113  -4.212   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -9.106   0.816   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.743   0.752   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.099   2.356   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.764   2.194   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.470   3.038   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.826   3.199   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      -7.826   4.557   0.000  0.00  0.00           N+0
HETATM   44  O   UNK     0      -6.455   2.510   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10    9                                                  
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    3   13   14                                                  
CONECT    9    4    5                                                       
CONECT   10    5   15   16                                                  
CONECT   11    6   15                                                       
CONECT   12    7   17   13                                                  
CONECT   13    8   18   12                                                  
CONECT   14    8                                                            
CONECT   15   10   11                                                       
CONECT   16   10                                                            
CONECT   17   12   19                                                       
CONECT   18   13                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20   24                                                       
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   21   25   26   27                                             
CONECT   25   24   28                                                       
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   32                                                       
CONECT   31   29   33   34                                                  
CONECT   32   30   35   33                                                  
CONECT   33   31   36   32                                                  
CONECT   34   31                                                            
CONECT   35   32   37   38                                                  
CONECT   36   33                                                            
CONECT   37   35   39                                                       
CONECT   38   35   40                                                       
CONECT   39   37   41   42                                                  
CONECT   40   38   41                                                       
CONECT   41   39   40                                                       
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    NP0002604
HETATM    1  N1  UNL     1      11.049  -0.123   0.594  1.00  0.00           N  
HETATM    2  C1  UNL     1      10.553   1.181   0.929  1.00  0.00           C  
HETATM    3  O1  UNL     1      11.328   2.038   1.372  1.00  0.00           O  
HETATM    4  C2  UNL     1       9.128   1.453   0.731  1.00  0.00           C  
HETATM    5  C3  UNL     1       8.653   2.700   1.051  1.00  0.00           C  
HETATM    6  C4  UNL     1       7.317   2.993   0.878  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.491   2.009   0.382  1.00  0.00           C  
HETATM    8  N2  UNL     1       6.929   0.779   0.061  1.00  0.00           N1+
HETATM    9  C6  UNL     1       6.050  -0.243  -0.458  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.966   0.284  -1.158  1.00  0.00           O  
HETATM   11  C7  UNL     1       4.211  -0.866  -1.386  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.842  -0.554  -1.954  1.00  0.00           C  
HETATM   13  O3  UNL     1       2.168   0.241  -1.055  1.00  0.00           O  
HETATM   14  P1  UNL     1       0.620   0.647  -1.598  1.00  0.00           P  
HETATM   15  O4  UNL     1       0.734   1.109  -3.049  1.00  0.00           O  
HETATM   16  O5  UNL     1      -0.034   1.913  -0.724  1.00  0.00           O  
HETATM   17  O6  UNL     1      -0.377  -0.715  -1.487  1.00  0.00           O  
HETATM   18  P2  UNL     1      -0.401  -1.213   0.108  1.00  0.00           P  
HETATM   19  O7  UNL     1       0.159  -2.636   0.161  1.00  0.00           O  
HETATM   20  O8  UNL     1       0.611  -0.266   1.070  1.00  0.00           O  
HETATM   21  O9  UNL     1      -1.924  -1.257   0.787  1.00  0.00           O  
HETATM   22  C9  UNL     1      -2.761  -0.277   0.249  1.00  0.00           C  
HETATM   23  C10 UNL     1      -4.095  -0.418   0.938  1.00  0.00           C  
HETATM   24  O10 UNL     1      -5.025   0.531   0.469  1.00  0.00           O  
HETATM   25  C11 UNL     1      -6.170   0.097   1.178  1.00  0.00           C  
HETATM   26  N3  UNL     1      -7.349   0.789   0.760  1.00  0.00           N  
HETATM   27  C12 UNL     1      -7.834   1.906   1.334  1.00  0.00           C  
HETATM   28  N4  UNL     1      -8.954   2.310   0.710  1.00  0.00           N  
HETATM   29  C13 UNL     1      -9.201   1.440  -0.287  1.00  0.00           C  
HETATM   30  C14 UNL     1     -10.212   1.358  -1.251  1.00  0.00           C  
HETATM   31  N5  UNL     1     -11.234   2.337  -1.274  1.00  0.00           N  
HETATM   32  N6  UNL     1     -10.134   0.327  -2.107  1.00  0.00           N  
HETATM   33  C15 UNL     1      -9.138  -0.585  -2.047  1.00  0.00           C  
HETATM   34  N7  UNL     1      -8.168  -0.502  -1.118  1.00  0.00           N  
HETATM   35  C16 UNL     1      -8.196   0.501  -0.244  1.00  0.00           C  
HETATM   36  C17 UNL     1      -6.209  -1.378   1.070  1.00  0.00           C  
HETATM   37  O11 UNL     1      -6.277  -1.996   2.339  1.00  0.00           O  
HETATM   38  C18 UNL     1      -4.799  -1.703   0.556  1.00  0.00           C  
HETATM   39  O12 UNL     1      -4.277  -2.808   1.190  1.00  0.00           O  
HETATM   40  C19 UNL     1       4.100  -1.493  -0.029  1.00  0.00           C  
HETATM   41  O13 UNL     1       3.980  -2.868  -0.076  1.00  0.00           O  
HETATM   42  C20 UNL     1       5.431  -1.094   0.604  1.00  0.00           C  
HETATM   43  O14 UNL     1       6.194  -2.255   0.762  1.00  0.00           O  
HETATM   44  C21 UNL     1       8.252   0.533   0.247  1.00  0.00           C  
HETATM   45  H1  UNL     1      10.817  -0.598  -0.296  1.00  0.00           H  
HETATM   46  H2  UNL     1      11.669  -0.636   1.254  1.00  0.00           H  
HETATM   47  H3  UNL     1       9.319   3.466   1.441  1.00  0.00           H  
HETATM   48  H4  UNL     1       6.965   3.988   1.139  1.00  0.00           H  
HETATM   49  H5  UNL     1       5.447   2.256   0.253  1.00  0.00           H  
HETATM   50  H6  UNL     1       6.570  -0.926  -1.172  1.00  0.00           H  
HETATM   51  H7  UNL     1       4.781  -1.558  -2.068  1.00  0.00           H  
HETATM   52  H8  UNL     1       2.891  -0.163  -2.976  1.00  0.00           H  
HETATM   53  H9  UNL     1       2.302  -1.533  -2.002  1.00  0.00           H  
HETATM   54  H10 UNL     1       0.624   2.378  -0.171  1.00  0.00           H  
HETATM   55  H11 UNL     1       0.045   0.371   1.570  1.00  0.00           H  
HETATM   56  H12 UNL     1      -2.317   0.700   0.508  1.00  0.00           H  
HETATM   57  H13 UNL     1      -2.839  -0.456  -0.823  1.00  0.00           H  
HETATM   58  H14 UNL     1      -4.015  -0.402   2.026  1.00  0.00           H  
HETATM   59  H15 UNL     1      -5.963   0.356   2.236  1.00  0.00           H  
HETATM   60  H16 UNL     1      -7.423   2.459   2.192  1.00  0.00           H  
HETATM   61  H17 UNL     1     -11.657   2.600  -2.189  1.00  0.00           H  
HETATM   62  H18 UNL     1     -11.583   2.808  -0.410  1.00  0.00           H  
HETATM   63  H19 UNL     1      -9.179  -1.374  -2.790  1.00  0.00           H  
HETATM   64  H20 UNL     1      -6.990  -1.821   0.468  1.00  0.00           H  
HETATM   65  H21 UNL     1      -6.075  -2.962   2.154  1.00  0.00           H  
HETATM   66  H22 UNL     1      -4.786  -1.773  -0.550  1.00  0.00           H  
HETATM   67  H23 UNL     1      -4.658  -3.610   0.742  1.00  0.00           H  
HETATM   68  H24 UNL     1       3.249  -1.101   0.549  1.00  0.00           H  
HETATM   69  H25 UNL     1       3.369  -3.190  -0.774  1.00  0.00           H  
HETATM   70  H26 UNL     1       5.283  -0.564   1.554  1.00  0.00           H  
HETATM   71  H27 UNL     1       6.546  -2.484  -0.133  1.00  0.00           H  
HETATM   72  H28 UNL     1       8.611  -0.458  -0.011  1.00  0.00           H  
CONECT    1    2   45   46
CONECT    2    3    3    4
CONECT    4    5    5   44
CONECT    5    6   47
CONECT    6    7    7   48
CONECT    7    8   49
CONECT    8    9   44   44
CONECT    9   10   42   50
CONECT   10   11
CONECT   11   12   40   51
CONECT   12   13   52   53
CONECT   13   14
CONECT   14   15   15   16   17
CONECT   16   54
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   55
CONECT   21   22
CONECT   22   23   56   57
CONECT   23   24   38   58
CONECT   24   25
CONECT   25   26   36   59
CONECT   26   27   35
CONECT   27   28   28   60
CONECT   28   29
CONECT   29   30   30   35
CONECT   30   31   32
CONECT   31   61   62
CONECT   32   33   33
CONECT   33   34   63
CONECT   34   35   35
CONECT   36   37   38   64
CONECT   37   65
CONECT   38   39   66
CONECT   39   67
CONECT   40   41   42   68
CONECT   41   69
CONECT   42   43   70
CONECT   43   71
CONECT   44   72
END

NP0002604
     RDKit          3D

72 76  0  0  0  0  0  0  0  0999 V2000
   11.0487   -0.1231    0.5939 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5535    1.1809    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3284    2.0385    1.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1283    1.4530    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6528    2.7003    1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3171    2.9927    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905    2.0085    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9288    0.7793    0.0608 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.0499   -0.2426   -0.4583 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9657    0.2838   -1.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2113   -0.8659   -1.3863 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8420   -0.5536   -1.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    0.2408   -1.0554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201    0.6472   -1.5976 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.7345    1.1091   -3.0488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341    1.9126   -0.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3770   -0.7150   -1.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008   -1.2133    0.1076 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.1594   -2.6357    0.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -0.2657    1.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245   -1.2568    0.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -0.2770    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948   -0.4178    0.9377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0250    0.5305    0.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1702    0.0971    1.1775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3492    0.7894    0.7604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8339    1.9059    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9535    2.3101    0.7103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2009    1.4404   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2118    1.3583   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2340    2.3370   -1.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1341    0.3267   -2.1070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1381   -0.5851   -2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1679   -0.5023   -1.1183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1961    0.5010   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2090   -1.3781    1.0702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2771   -1.9965    2.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988   -1.7034    0.5556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2775   -2.8079    1.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999   -1.4926   -0.0294 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9803   -2.8685   -0.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4307   -1.0943    0.6037 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1940   -2.2553    0.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2520    0.5333    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8168   -0.5981   -0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687   -0.6358    1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3188    3.4663    1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653    3.9882    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4473    2.2558    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5700   -0.9264   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806   -1.5577   -2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909   -0.1632   -2.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -1.5327   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243    2.3780   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453    0.3710    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172    0.7000    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -0.4560   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0154   -0.4017    2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628    0.3559    2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4227    2.4592    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6570    2.6002   -2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5831    2.8080   -0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1790   -1.3737   -2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9903   -1.8208    0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0753   -2.9625    2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861   -1.7731   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6581   -3.6095    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486   -1.1008    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695   -3.1900   -0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2832   -0.5644    1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5461   -2.4836   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6111   -0.4581   -0.0115 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 25 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 11 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
  8 44  2  0
 44  4  1  0
 42  9  1  0
 38 23  1  0
 35 26  1  0
 35 29  1  0
  1 45  1  0
  1 46  1  0
  5 47  1  0
  6 48  1  0
  7 49  1  0
  9 50  1  6
 11 51  1  6
 12 52  1  0
 12 53  1  0
 16 54  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  1
 25 59  1  1
 27 60  1  0
 31 61  1  0
 31 62  1  0
 33 63  1  0
 36 64  1  6
 37 65  1  0
 38 66  1  6
 39 67  1  0
 40 68  1  1
 41 69  1  0
 42 70  1  1
 43 71  1  0
 44 72  1  0
M  CHG  1   8   1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
beta-NAD	ChEBI
Diphosphopyridine nucleotide	ChEBI
DPN	ChEBI
NAD+	ChEBI
Nadide	ChEBI
Nicotinamide adenine dinucleotide	ChEBI
beta-NAD+	Kegg
b-NAD	Generator
Β-nad	Generator
b-NAD+	Generator
Β-nad+	Generator
3-Carbamoyl-1-beta-D-ribofuranosylpyridinium hydroxide 5'-ester with adenosine 5'-pyrophosphate inner salt	HMDB
3-Carbamoyl-1-beta-delta-ribofuranosylpyridinium hydroxide 5'-ester with adenosine 5'-pyrophosphate inner salt	HMDB
3-Carbamoyl-1-D-ribofuranosylpyridinium hydroxide 5'-ester with adenosine 5'-pyrophosphate	HMDB
3-Carbamoyl-1-delta-ribofuranosylpyridinium hydroxide 5'-ester with adenosine 5'-pyrophosphate	HMDB
Adenine-nicotinamide dinucleotide	HMDB
beta-Diphosphopyridine nucleotide	HMDB
beta-Nicotinamide adenine dinucleotide	HMDB
beta-Nicotinamide adenine dinucleotide trihydrate	HMDB
CO-I	HMDB
Codehydrase I	HMDB
Codehydrogenase I	HMDB
Coenzyme I	HMDB, MeSH
Cozymase	HMDB
Cozymase I	HMDB
Diphosphopyridine nucleotide oxidized	HMDB
Endopride	HMDB
NAD trihydrate	HMDB
NAD-oxidized	HMDB
Nicotinamide adenine dinucleotide oxidized	HMDB
Nicotinamide dinucleotide	HMDB
Nicotineamide adenine dinucleotide	HMDB
Oxidized diphosphopyridine nucleotide	HMDB
Pyridine nucleotide diphosphate	HMDB
[(3S,2R,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[(3S,2R,4R,5R)-5-(3-carbamoylpyridyl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxyphosphoryl) hydrogen phosphate	HMDB
[Adenylate-32-P]-NAD	HMDB
Dihydronicotinamide adenine dinucleotide	MeSH, HMDB
NADH	MeSH, HMDB
Nucleotide, diphosphopyridine	MeSH, HMDB
Adenine dinucleotide, dihydronicotinamide	MeSH, HMDB
Dinucleotide, dihydronicotinamide adenine	MeSH, HMDB
Dinucleotide, nicotinamide-adenine	MeSH, HMDB
Nicotinamide-adenine dinucleotide	MeSH, HMDB

Chemical Formula

C₂₁H₂₈N₇O₁₄P₂

Average Mass

664.4330 Da

Monoisotopic Mass

664.11695 Da

IUPAC Name

1-[(2R,3R,4S,5R)-5-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium

Traditional Name

1-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1lambda5-pyridin-1-ylium

CAS Registry Number

Not Available

SMILES

NC(=O)C1=C[N+](=CC=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1

InChI Key

BAWFJGJZGIEFAR-NNYOXOHSSA-O

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
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, 25 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	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, 50 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, 75 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	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, 126 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	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, 201 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
Arabidopsis thaliana	KNApSAcK Database	22123792
Trypanosoma brucei	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Escherichia coli	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as (5'->5')-dinucleotides. These are dinucleotides where the two bases are connected via a (5'->5')-phosphodiester linkage.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

(5'->5')-dinucleotides

Sub Class

Not Available

Direct Parent

(5'->5')-dinucleotides

Alternative Parents

Substituents

(5'->5')-dinucleotide
Purine nucleotide sugar
Purine ribonucleoside diphosphate
Purine ribonucleoside monophosphate
Nicotinamide-nucleotide
Pyridine nucleotide
Pentose-5-phosphate
Pentose phosphate
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Purine
Imidazopyrimidine
Nicotinamide
Monoalkyl phosphate
Aminopyrimidine
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Imidolactam
Phosphoric acid ester
Alkyl phosphate
Pyrimidine
Pyridinium
Pyridine
Tetrahydrofuran
Azole
Imidazole
Heteroaromatic compound
Secondary alcohol
Carboximidic acid derivative
Carboximidic acid
Organoheterocyclic compound
Oxacycle
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Primary amine
Organonitrogen compound
Amine
Organic nitrogen compound
Alcohol
Organic oxygen compound
Organooxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

NAD(P)(+) (CHEBI:15846 )
NAD (CHEBI:15846 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4124 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.2	ALOGPS
logP	-9.9	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	4.01	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	318.26 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	142 m³·mol⁻¹	ChemAxon
Polarizability	55.83 Å³	ChemAxon
Number of Rings	5	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

NAD

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

15846

Good Scents ID

rw1349891

References

General References

Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
Kobayashi D, Nishimura N, Hazama A: Cesium Treatment Depresses Glycolysis Pathway in HeLa Cell. Cell Physiol Biochem. 2021 Aug 11;55(4):477-488. doi: 10.33594/000000399. [PubMed:34375044 ]
Ramadan AM, Alnufaei AA, Khan TK, Ali HM, Eissa HF, Hassan SM: The first report of RNA U to C or G editing in the mitochondrial NADH dehydrogenase subunit 5 (Nad5) transcript of wild barley. Mol Biol Rep. 2021 Aug 10. pii: 10.1007/s11033-021-06609-1. doi: 10.1007/s11033-021-06609-1. [PubMed:34374896 ]
Camaya I, Mok TY, Lund M, To J, Braidy N, Robinson MW, Santos J, O'Brien B, Donnelly S: The parasite-derived peptide FhHDM-1 activates the PI3K/Akt pathway to prevent cytokine-induced apoptosis of beta-cells. J Mol Med (Berl). 2021 Aug 10. pii: 10.1007/s00109-021-02122-x. doi: 10.1007/s00109-021-02122-x. [PubMed:34374810 ]
Chiao YA, Chakraborty AD, Light CM, Tian R, Sadoshima J, Shi X, Gu H, Lee CF: NAD(+) Redox Imbalance in the Heart Exacerbates Diabetic Cardiomyopathy. Circ Heart Fail. 2021 Aug 10:CIRCHEARTFAILURE120008170. doi: 10.1161/CIRCHEARTFAILURE.120.008170. [PubMed:34374300 ]

Showing NP-Card for Nicotinamide dinucleotide (NP0002604)

MOL for NP0002604 (Nicotinamide dinucleotide)

3D MOL for NP0002604 (Nicotinamide dinucleotide)

3D SDF for NP0002604 (Nicotinamide dinucleotide)

3D-SDF for NP0002604 (Nicotinamide dinucleotide)

PDB for NP0002604 (Nicotinamide dinucleotide)

3D PDB for NP0002604 (Nicotinamide dinucleotide)

SMILES for NP0002604 (Nicotinamide dinucleotide)

INCHI for NP0002604 (Nicotinamide dinucleotide)

Structure for NP0002604 (Nicotinamide dinucleotide)

3D Structure for NP0002604 (Nicotinamide dinucleotide)