KEGG   COMPOUND: C01416Help
Entry
C01416                      Compound                               

Name
Cocaine;
l-Cocain;
beta-Cocain
Formula
C17H21NO4
Exact mass
303.1471
Mol weight
303.3529
Structure
Mol fileKCF fileDB search
Remark
Same as: D00110
Reaction
Pathway
map00960  Tropane, piperidine and pyridine alkaloid biosynthesis
map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
map01100  Metabolic pathways
map01110  Biosynthesis of secondary metabolites
Enzyme
2.3.1.-         3.1.1.1         3.1.1.84
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Alkaloids derived from ornithine
   Tropane alkaloids
    C01416  Cocaine
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N01 ANESTHETICS
   N01B ANESTHETICS, LOCAL
    N01BC Esters of benzoic acid
     N01BC01 Cocaine
      D00110  Cocaine (USP)
 R RESPIRATORY SYSTEM
  R02 THROAT PREPARATIONS
   R02A THROAT PREPARATIONS
    R02AD Anesthetics, local
     R02AD03 Cocaine
      D00110  Cocaine (USP)
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01H LOCAL ANESTHETICS
    S01HA Local anesthetics
     S01HA01 Cocaine
      D00110  Cocaine (USP)
  S02 OTOLOGICALS
   S02D OTHER OTOLOGICALS
    S02DA Analgesics and anesthetics
     S02DA02 Cocaine
      D00110  Cocaine (USP)
Target-based classification of drugs [BR:br08310]
 Ion channels
  Voltage-gated ion channels
   Sodium channels
    SCN1A
     D00110  Cocaine (USP)
    SCN2A
     D00110  Cocaine (USP)
    SCN3A
     D00110  Cocaine (USP)
    SCN4A
     D00110  Cocaine (USP)
    SCN5A
     D00110  Cocaine (USP)
    SCN8A
     D00110  Cocaine (USP)
    SCN9A
     D00110  Cocaine (USP)
    SCN10A
     D00110  Cocaine (USP)
    SCN11A
     D00110  Cocaine (USP)
   Potassium channels
    KCNH2
     D00110  Cocaine (USP)
 Transporters
  Solute carrier family
   SLC6
    SLC6A2 (NAT1)
     D00110  Cocaine (USP)
    SLC6A3 (DAT1)
     D00110  Cocaine (USP)
    SLC6A4 (HTT)
     D00110  Cocaine (USP)
Major components of natural products [BR:br08323]
 Crude drugs
  Coca leaf
   C01416  Cocaine
BRITE hierarchy
Other DBs
CAS: 50-36-2
PubChem: 4603
ChEBI: 27958
ChEMBL: CHEMBL19151 CHEMBL370805
KNApSAcK: C00002285
PDB-CCD: COC[PDBj]
3DMET: B01447
NIKKAJI: J43.264D
LinkDB All DBs
KCF data Show

ATOM        22
            1   C8y C    24.7194  -20.5625
            2   C8x C    25.4094  -21.7733
            3   C8x C    26.8038  -21.7777
            4   C8x C    27.5085  -20.5715
            5   C8x C    26.8114  -19.3606
            6   C8x C    25.4170  -19.3560
            7   C7a C    23.3186  -20.5582
            8   O7a O    22.6182  -19.3417
            9   O6a O    22.6106  -21.7699
            10  C1x C    20.2834  -19.0137
            11  C1y C    18.8873  -18.0241
            12  C1y C    18.8116  -19.0137
            13  N1y N    18.0804  -17.1440
            14  C1x C    17.9035  -18.6028
            15  C1x C    17.3875  -19.6613
            16  C1a C    18.0704  -15.7655
            17  C1y C    20.2834  -18.0241
            18  C1y C    21.2279  -19.4729
            19  C7a C    20.9216  -16.8213
            20  O7a O    22.2872  -16.7791
            21  O6a O    20.2317  -15.6246
            22  C1a C    23.0214  -17.9640
BOND        24
            1     1   7 1
            2     1   2 1
            3     7   8 1
            4     2   3 2
            5     7   9 2
            6     3   4 1
            7     4   5 2
            8     5   6 1
            9    12  13 1
            10   14  15 1
            11   13  16 1
            12   18  10 1
            13   17  11 1
            14   17  18 1
            15   10  12 1
            16   18   8 1 #Up
            17   11  13 1
            18   17  19 1 #Up
            19   11  14 1
            20   19  20 1
            21   12  15 1
            22   19  21 2
            23   20  22 1
            24    6   1 2

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