KEGG   DRUG: NivocasanHelp
Entry
D09938                      Drug                                   

Name
Nivocasan (USAN)
Formula
C21H22FN3O5
Exact mass
415.1543
Mol weight
415.4149
Structure
Mol fileKCF fileDB search
Efficacy
Hepatoprotectant, Caspase 1 inhibitor
Comment
Apoptosis prevention during cell stress
Target
CASP1 [HSA:834] [KO:K01370]
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases (EC3)
   Cysteine peptidases
    CASP1
     D09938  Nivocasan (USAN)
BRITE hierarchy
Other DBs
CAS: 908253-63-4
PubChem: 135626671
LigandBox: D09938
LinkDB All DBs
KCF data Show

ATOM        30
            1   C8x C    12.9500  -26.1800
            2   C8x C    12.9500  -27.5800
            3   N5x N    14.1400  -28.2800
            4   C8x C    15.4000  -27.5800
            5   C8y C    15.4000  -26.1800
            6   C8y C    14.1400  -25.4800
            7   C8y C    16.5900  -25.4800
            8   C8x C    16.5900  -24.0800
            9   C8x C    15.4000  -23.3800
            10  C8x C    14.1400  -24.0800
            11  C2y C    17.7800  -26.1800
            12  N2x N    18.2000  -27.5100
            13  O2x O    19.6000  -27.5100
            14  C1z C    20.0200  -26.1800
            15  C1x C    18.9000  -25.3400
            16  C5a C    21.2100  -25.4800
            17  N1b N    22.4000  -26.1800
            18  C1y C    23.5900  -25.4800
            19  C1c C    20.7200  -27.3700
            20  C1a C    22.1200  -27.3700
            21  C1a C    20.0200  -28.5600
            22  C1z C    24.9900  -25.4800
            23  O7x O    25.4100  -24.1500
            24  C7x C    24.2900  -23.3100
            25  C1x C    23.1700  -24.1500
            26  O6a O    24.2900  -21.9100
            27  O1a O    25.5500  -27.0200
            28  C1b C    26.1800  -26.1800
            29  X   F    27.3700  -25.4800
            30  O5a O    21.2100  -24.0800
BOND        33
            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     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    6  10 1
            12    7  11 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   15  11 1
            17   12  11 2
            18   16  17 1
            19   14  16 1 #Up
            20   18  17 1 #Up
            21   14  19 1 #Down
            22   19  20 1
            23   19  21 1
            24   18  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   18  25 1
            29   24  26 2
            30   22  27 1 #Up
            31   22  28 1 #Down
            32   28  29 1
            33   16  30 2

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