Ketcher 07291912302D 1   1.00000     0.00000     0

 16 17  0     0  0            999 V2000
    5.8485  -32.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145  -32.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145  -31.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8485  -30.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825  -31.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825  -32.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5805  -30.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4466  -31.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3126  -30.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1786  -31.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3126  -29.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1786  -32.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0447  -32.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9107  -32.2138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9107  -31.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0446  -30.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  3  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
  9 11  2  0     0  0
 10 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 10  1  0     0  0
M  END
> <ID>
CHEBI:144367

> <NAME>
3PO

> <DEFINITION>
A member of the class of pyridines that is pyridine substituted by a 3-oxo-3-(pyridin-4-yl)prop-1-en-1-yl group at position 3. An inhibitor of PFKFB3 kinase, an enzyme with a key role in glycolysis.

> <STAR>
3

> <SYNONYM>
3PO; 3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one; (2E)-3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one

> <IUPAC_NAME>
(2E)-3-(pyridin-3-yl)-1-(pyridin-4-yl)prop-2-en-1-one

> <FORMULA>
C13H10N2O

> <MASS>
210.236

> <MONOISOTOPIC_MASS>
210.07931

> <CHARGE>
0

> <SMILES>
N=1C=C(C=CC1)/C=C/C(C2=CC=NC=C2)=O

> <INCHI>
InChI=1S/C13H10N2O/c16-13(12-5-8-14-9-6-12)4-3-11-2-1-7-15-10-11/h1-10H/b4-3+

> <INCHIKEY>
UOWGYMNWMDNSTL-ONEGZZNKSA-N

> <CAS_REGISTRY_NUMBER>
18550-98-6

> <PUBMED_CITATION>
18202014; 22591674; 24332967; 24451478; 25849762; 26504012; 30996799

$$$$