KEGG   COMPOUND: C16453Help
Entry
C16453                      Compound                               

Name
4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone;
NNK
Formula
C10H13N3O2
Exact mass
207.1008
Mol weight
207.2291
Structure
Mol fileKCF fileDB search
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        1.14.13.-       
1.14.14.1
Brite
Carcinogens [BR:br08008]
 Group 1: Carcinogenic to humans
  Compounds
   C16453  4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone
BRITE hierarchy
Other DBs
CAS: 64091-91-4
PubChem: 47205749
ChEBI: 32692
ChEMBL: CHEMBL2311069
PDB-CCD: 0QA[PDBj]
NIKKAJI: J1.123A
LinkDB All DBs
KCF data Show

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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