KEGG   DRUG: ThiamineHelp
Entry
D08580                      Drug                                   

Name
Thiamine (INN);
Vitamin B1 (TN)
Formula
C12H17N4OS. Cl
Exact mass
300.0812
Mol weight
300.8076
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
ATC code: A11DA01
Chemical structure group: DG00125
Product (DG00125): D01225<JP> D02094<JP/US>
Efficacy
Supplement (vitamin B1)
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 A ALIMENTARY TRACT AND METABOLISM
  A11 VITAMINS
   A11D VITAMIN B1, PLAIN AND IN COMBINATION WITH VITAMIN B6 AND B12
    A11DA Vitamin B1, plain
     A11DA01 Thiamine (vit B1)
      D08580  Thiamine (INN)
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Thiamine
    D08580  Thiamine (INN)
BRITE hierarchy
Other DBs
CAS: 59-43-8
PubChem: 96025264
ChEBI: 18385
ChEMBL: CHEMBL1588
DrugBank: DB00152
LigandBox: D08580
NIKKAJI: J203.781E
LinkDB All DBs
KCF data Show

ATOM        19
            1   N5y N    24.2200  -17.3600 #+
            2   C8y C    25.3400  -18.2000
            3   C1b C    23.0300  -16.6600
            4   C8x C    24.7100  -16.0300
            5   C8y C    26.5300  -17.3600
            6   C1a C    25.3400  -19.6000
            7   C8y C    21.8400  -17.3600
            8   S2x S    26.1100  -16.0300
            9   C1b C    27.7200  -18.0600
            10  C8y C    21.8400  -18.7600
            11  C8x C    20.5800  -16.6600
            12  C1b C    28.9100  -17.2900
            13  N5x N    20.5800  -19.4600
            14  N1a N    23.0300  -19.4600
            15  N5x N    19.3900  -17.3600
            16  O1a O    30.1700  -17.9900
            17  C8y C    19.3900  -18.7600
            18  C1a C    18.2000  -19.4600
            19  X   Cl   24.0100  -15.0500 #-
BOND        19
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 2
            5     2   6 1
            6     3   7 1
            7     4   8 1
            8     5   9 1
            9     7  10 2
            10    7  11 1
            11    9  12 1
            12   10  13 1
            13   10  14 1
            14   11  15 2
            15   12  16 1
            16   13  17 2
            17   17  18 1
            18    5   8 1
            19   15  17 1

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