KEGG   DRUG: SemustineHelp
Entry
D05822                      Drug                                   

Name
Semustine (USAN/INN)
Formula
C10H18ClN3O2
Exact mass
247.1088
Mol weight
247.7218
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG01677  Alkylating agent
  DG01724  Nitrosourea
Remark
Same as: C07640
ATC code: L01AD03
Efficacy
Antineoplastic, Alkylating agent
Comment
Nitrosourea
Target
DNA
Interaction
Drug interaction
Structure map
map07040  Antineoplastics - alkylating agents
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01A ALKYLATING AGENTS
    L01AD Nitrosoureas
     L01AD03 Semustine
      D05822  Semustine (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 13909-09-6
PubChem: 47207483
ChEBI: 6863
ChEMBL: CHEMBL12948 CHEMBL1967746 CHEMBL2051944
LigandBox: D05822
NIKKAJI: J8.456E
LinkDB All DBs
KCF data Show

ATOM        16
            1   C1y C    36.8900  -18.8300
            2   N1b N    38.0800  -19.4600
            3   C1x C    35.6300  -19.5300
            4   C1x C    36.8900  -17.4300
            5   C5a C    39.2700  -18.8300
            6   C1x C    34.4400  -18.8300
            7   C1x C    35.6300  -16.6600
            8   N1c N    40.4600  -19.5300
            9   O5a O    39.2700  -17.4300
            10  C1y C    34.4400  -17.4300
            11  C1b C    41.7200  -18.8300
            12  N2b N    40.4600  -20.9300
            13  C1a C    33.1800  -16.7300
            14  C1b C    42.9100  -19.5300
            15  O3a O    39.2700  -21.5600
            16  X   Cl   44.1000  -18.8300
BOND        16
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     3   6 1
            6     4   7 1
            7     5   8 1
            8     5   9 2
            9     6  10 1
            10    8  11 1
            11    8  12 1
            12   10  13 1
            13   11  14 1
            14   12  15 2
            15   14  16 1
            16    7  10 1

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