KEGG   COMPOUND: C13776Help
Entry
C13776                      Compound                               

Name
E-4031
Formula
C21H27N3O3S
Exact mass
401.1773
Mol weight
401.5224
Structure
Mol fileKCF fileDB search
Pathway
map07232  Potassium channel blocking and opening drugs
Brite
Target-based classification of compounds [BR:br08010]
 Ion channels
  Voltage-gated cation channels
   K+ channel, KCNH, Kv10-12.x (Ether-a-go-go)
    potassium voltage-gated channel, subfamily H (eag-related), member 2
     C13776  E-4031
BRITE hierarchy
Other DBs
CAS: 113558-89-7
PubChem: 854021
ChEBI: 34732
ChEMBL: CHEMBL327980
NIKKAJI: J269.503K
KCF data Show

ATOM        28
            1   C8y C    17.1480  -21.1601
            2   C8x C    17.1480  -22.5595
            3   C8x C    18.3599  -23.2593
            4   C8x C    19.5719  -22.5595
            5   C8y C    19.5719  -21.1601
            6   N5x N    18.3599  -20.4604
            7   C1b C    20.7857  -20.4604
            8   C1b C    21.9976  -21.1601
            9   N1y N    23.2096  -20.4604
            10  C1x C    24.4235  -21.1613
            11  C1x C    25.6355  -20.4616
            12  C1y C    25.6355  -19.0621
            13  C1x C    24.4215  -18.3612
            14  C1x C    23.2096  -19.0610
            15  C5a C    26.8498  -18.3610
            16  C8y C    28.0625  -19.0613
            17  O5a O    26.8498  -16.9618
            18  C8x C    28.0625  -20.4604
            19  C8x C    29.2745  -21.1601
            20  C8y C    30.4865  -20.4604
            21  C8x C    30.4865  -19.0613
            22  C8x C    29.2745  -18.3615
            23  N1b N    31.7006  -21.1614
            24  S4a S    32.9143  -20.4607
            25  O3c O    32.2153  -19.2476
            26  O3c O    33.6147  -21.6733
            27  C1a C    34.1279  -19.7607
            28  C1a C    15.9361  -20.4604
BOND        30
            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 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15    9  14 1
            16   12  15 1
            17   15  16 1
            18   15  17 2
            19   16  18 2
            20   18  19 1
            21   19  20 2
            22   20  21 1
            23   21  22 2
            24   16  22 1
            25   20  23 1
            26   23  24 1
            27   24  25 2
            28   24  26 2
            29   24  27 1
            30    1  28 1

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