Mrv0541 11181314192D          

 17 19  0  0  0  0            999 V2000
    0.7806   -4.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -4.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494   -3.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494   -3.9039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494   -5.2164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494   -5.4039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444   -4.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0369   -4.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931   -3.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444   -4.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381   -3.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431   -4.5789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506   -4.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381   -2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819   -3.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506   -2.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819   -2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
  8  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 10  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <ID>
CHEBI:76290

> <NAME>
PhIP

> <DEFINITION>
An imidazopyridine that is 1H--imidazo[4,5-b]pyridine which is substituted at positions 1, 2, and 6 by methyl, amino, and phenyl groups, respectively. It is the most abundant of the mutagenic heterocyclic amines found in cooked meat and fish.

> <STAR>
3

> <SYNONYM>
PhIP; 2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine

> <IUPAC_NAME>
1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine

> <FORMULA>
C13H12N4

> <MASS>
224.26120

> <MONOISOTOPIC_MASS>
224.10620

> <CHARGE>
0

> <SMILES>
Cn1c(N)nc2ncc(cc12)-c1ccccc1

> <INCHI>
InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)

> <INCHIKEY>
UQVKZNNCIHJZLS-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
105650-23-5

> <REAXYS_REGISTRY_NUMBER>
5951264

> <CHEMIDPLUS>
105650-23-5

> <KEGG_COMPOUND_ACCESSION>
C16038

> <PDBECHEM_ACCESSION>
PIQ

> <WIKIPEDIA_ACCESSION>
2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine

> <PUBMED_CITATION>
10944558; 11921178; 20036730; 23265474; 23306951; 23313794; 23466459; 24128508

$$$$