KEGG   COMPOUND: C08087
Entry
C08087                      Compound                               
Name
Delavirdine mesylate;
Delavirdine mesilate
Formula
C22H28N6O3S. CH4SO3
Exact mass
552.1825
Mol weight
552.6668
Structure
Remark
Same as: D00895
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J05 ANTIVIRALS FOR SYSTEMIC USE
   J05A DIRECT ACTING ANTIVIRALS
    J05AG Non-nucleoside reverse transcriptase inhibitors
     J05AG02 Delavirdine
      D00895  Delavirdine mesylate (USAN)
Drug groups [BR:br08330]
 Antiviral
  DG01889  Non-nucleoside reverse transcriptase inhibitor (NNRTI)
   DG00662  Delavirdine
    D00895  Delavirdine mesylate
  DG03107  Anti-HIV agent
   DG01656  HIV reverse transcriptase inhibitor
    DG00662  Delavirdine
     D00895  Delavirdine mesylate
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG00662  Delavirdine
    D00895  Delavirdine mesylate
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG00662  Delavirdine
    D00895  Delavirdine mesylate
Antimicrobials [BR:br08307]
 Antivirals
  Genome replication inhibitor
   HIV reverse transcriptase inhibitor
    D00895  Delavirdine mesylate (USAN)
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D00895
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00895
Other DBs
CAS: 147221-93-0
PubChem: 10287
ChEBI: 4379
NIKKAJI: J588.363F
LinkDB
KCF data

ATOM        37
            1   C8y C    22.6534  -14.6534
            2   N1y N    23.8766  -15.3206
            3   C8y C    21.4654  -15.3792
            4   N5x N    22.6943  -13.2724
            5   C1x C    23.8358  -16.7135
            6   C1x C    25.0586  -14.6006
            7   C8x C    20.1780  -14.7178
            8   N1b N    21.5004  -16.7720
            9   C8x C    21.4011  -12.5991
            10  C1x C    25.1172  -17.3865
            11  C1x C    26.3460  -15.2621
            12  C8x C    20.1431  -13.3250
            13  C1c C    20.3765  -17.4976
            14  N1y N    26.3111  -16.6550
            15  C1a C    20.3417  -18.8905
            16  C1a C    19.1533  -16.8304
            17  C5a C    27.5283  -17.3279
            18  C8y C    28.7163  -16.6023
            19  O5a O    27.4934  -18.7207
            20  C8x C    28.6682  -15.2154
            21  N4x N    30.0379  -17.0690
            22  C8y C    30.0714  -14.8114
            23  C8y C    30.9099  -15.9269
            24  C8x C    32.3120  -15.9269
            25  C8x C    33.0204  -14.7000
            26  C8y C    32.3281  -13.5012
            27  C8x C    30.9159  -13.5012
            28  N1b N    33.0144  -12.3128
            29  S4a S    34.4207  -12.3128
            30  C1a C    35.8229  -12.3128
            31  O1d O    34.4207  -10.9357
            32  O1d O    34.4207  -13.7400
            33  S4a S    35.9251  -17.6433
            34  C1a C    34.5262  -17.6374
            35  O1d O    37.3236  -17.6433
            36  O1d O    35.9190  -16.2444
            37  O1d O    35.9190  -19.0419
BOND        39
            1     1   2 1
            2     1   3 1
            3     1   4 2
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 1
            10    6  11 1
            11    7  12 1
            12    8  13 1
            13   10  14 1
            14   13  15 1
            15   13  16 1
            16   14  17 1
            17   17  18 1
            18   17  19 2
            19   18  20 2
            20   18  21 1
            21   20  22 1
            22   21  23 1
            23    9  12 2
            24   11  14 1
            25   22  23 1
            26   23  24 2
            27   24  25 1
            28   25  26 2
            29   26  27 1
            30   27  22 2
            31   26  28 1
            32   28  29 1
            33   29  30 1
            34   29  31 2
            35   29  32 2
            36   33  34 1
            37   33  35 1
            38   33  36 2
            39   33  37 2

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