KEGG   DRUG: Pentamustine
Entry
D05417                      Drug                                   

Name
Pentamustine (USAN);
Neptamustine (INN);
Salisburystin (TN)
Formula
C8H16ClN3O2
Exact mass
221.0931
Mol weight
221.6845
Structure
Class
Antineoplastic
 DG01677  Alkylating agent
  DG01724  Nitrosourea
Efficacy
Antineoplastic, Alkylating agent
Comment
Nitrosourea
Target
DNA
Interaction
Other DBs
CAS: 73105-03-0
PubChem: 47207089
ChEMBL: CHEMBL462222
LigandBox: D05417
NIKKAJI: J11.242I
LinkDB
KCF data

ATOM        14
            1   N1b N    17.4424  -16.1824
            2   C5a C    18.6557  -15.4818
            3   N1c N    19.8692  -16.1824
            4   C1b C    21.0826  -15.4818
            5   O5a O    18.6557  -14.0809
            6   N2b N    19.8692  -17.5833
            7   C1b C    16.2290  -15.4818
            8   C1d C    15.0326  -16.1728
            9   C1a C    13.8191  -16.8733
            10  C1a C    15.7440  -17.4055
            11  C1a C    14.3434  -14.9787
            12  C1b C    22.2980  -16.1836
            13  X   Cl   23.4955  -15.4920
            14  O3a O    18.6706  -18.2752
BOND        13
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     2   5 2
            5     3   6 1
            6     1   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 1
            10    8  11 1
            11    4  12 1
            12   12  13 1
            13    6  14 2

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