KEGG   COMPOUND: C11702Help
Entry
C11702                      Compound                               

Name
Tienilic acid;
Ticrynafen
Formula
C13H8Cl2O4S
Exact mass
329.952
Mol weight
331.1712
Structure
Mol fileKCF fileDB search
Remark
Same as: D02386
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C03 DIURETICS
   C03C HIGH-CEILING DIURETICS
    C03CC Aryloxyacetic acid derivatives
     C03CC02 Tienilic acid
      D02386  Ticrynafen (USAN)
Target-based classification of drugs [BR:br08310]
 Transporters
  Solute carrier family
   SLC12
    SLC12A1 (NKCC2)
     D02386  Ticrynafen (USAN)
    SLC12A2 (NKCC1)
     D02386  Ticrynafen (USAN)
BRITE hierarchy
Other DBs
CAS: 40180-04-9
PubChem: 13867
ChEBI: 9590
ChEMBL: CHEMBL267744
NIKKAJI: J16.869F
LinkDB All DBs
KCF data Show

ATOM        20
            1   C8y C    30.5200  -16.7300
            2   C8y C    30.5200  -18.1300
            3   C8x C    31.7100  -18.8300
            4   C8x C    32.9700  -18.1300
            5   C8y C    32.9700  -16.7300
            6   C8y C    31.7100  -16.0300
            7   X   Cl   31.7100  -14.6300
            8   X   Cl   29.3300  -16.0300
            9   O2a O    29.3300  -18.8300
            10  C1b C    28.1400  -18.1300
            11  C6a C    26.9500  -18.8300
            12  O6a O    25.7600  -18.1300
            13  O6a O    26.9500  -20.2300
            14  C5a C    34.1600  -16.0300
            15  C8y C    35.4200  -16.7300
            16  O5a O    34.1600  -14.6300
            17  C8x C    35.4200  -18.1300
            18  C8x C    36.7500  -18.5500
            19  C8x C    37.5900  -17.4300
            20  S2x S    36.7500  -16.3100
BOND        21
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     6   7 1
            8     1   8 1
            9     2   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   11  13 2
            14    5  14 1
            15   14  15 1
            16   14  16 2
            17   15  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   15  20 1

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