KEGG   COMPOUND: C16453
Entry
C16453                      Compound                               

Name
4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone;
NNK
Formula
C10H13N3O2
Exact mass
207.1008
Mol weight
207.2291
Structure
Reaction
Pathway
map00980  Metabolism of xenobiotics by cytochrome P450
map05204  Chemical carcinogenesis
Enzyme
1.1.1.146       1.1.1.184       1.3.1.20        1.14.14.1       
1.14.14.-
Brite
Carcinogens [BR:br08008]
 Group 1: Carcinogenic to humans
  Compounds
   C16453  4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone
Other DBs
CAS: 64091-91-4
PubChem: 47205749
ChEBI: 32692
ChEMBL: CHEMBL2311069
PDB-CCD: 0QA[PDBj]
NIKKAJI: J1.123A
KCF data

ATOM        15
            1   N5x N     8.4000  -19.8100
            2   C8x C     8.4000  -21.2100
            3   C8x C     9.6124  -21.9100
            4   C8x C    10.8249  -21.2100
            5   C8y C    10.8249  -19.8100
            6   C8x C     9.6124  -19.1100
            7   C5a C    12.0624  -19.1100
            8   C1b C    13.2749  -19.8100
            9   C1b C    14.4873  -19.1100
            10  C1b C    15.6997  -19.8100
            11  N1c N    16.9122  -19.1100
            12  C1a C    18.1246  -19.8100
            13  O5a O    12.0686  -17.7103
            14  N2b N    16.9122  -17.7103
            15  O3a O    18.1454  -16.9980
BOND        15
            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    7  13 2
            14   11  14 1
            15   14  15 2

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