Marvin  06071016072D          

 24 25  0  0  0  0            999 V2000
   16.8215  -24.8359    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.5360  -25.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2505  -24.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9643  -25.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9643  -26.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6788  -26.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3934  -26.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1078  -26.4857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8221  -26.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8220  -25.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5366  -26.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2509  -26.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9655  -26.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7024  -26.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7022  -25.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3939  -26.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3934  -25.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6788  -24.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1070  -23.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3925  -24.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3925  -24.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1070  -25.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8215  -24.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8215  -25.6609    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 22  1  1  0  0  0  0
  1 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  CHG  2   1   1  24  -1
M  END
> <ID>
CHEBI:44598

> <NAME>
5-({4-[2-(1-oxidopiperidin-1-yl)ethyl]phenyl}amino)-5-oxopentanoic acid

> <DEFINITION>
A dicarboxylic acid monoamide of glutaric acid containing benzene and oxidopiperidine moieties; a transition state analogue hapten used to elicit catalytic antibodies 5C8 and 14B9.

> <STAR>
3

> <IUPAC_NAME>
5-({4-[2-(1-oxidopiperidin-1-yl)ethyl]phenyl}amino)-5-oxopentanoic acid

> <FORMULA>
C18H26N2O4

> <MASS>
334.41000

> <MONOISOTOPIC_MASS>
334.18926

> <CHARGE>
0

> <SMILES>
OC(=O)CCCC(=O)Nc1ccc(CC[N+]2([O-])CCCCC2)cc1

> <INCHI>
InChI=1S/C18H26N2O4/c21-17(5-4-6-18(22)23)19-16-9-7-15(8-10-16)11-14-20(24)12-2-1-3-13-20/h7-10H,1-6,11-14H2,(H,19,21)(H,22,23)

> <INCHIKEY>
RKJXWOJUCCBWSC-UHFFFAOYSA-N

> <DRUGBANK_ACCESSION>
DB08289

> <PDB_ACCESSION>
35C8

> <PDBECHEM_ACCESSION>
NOX

> <PUBMED_CITATION>
10353817

$$$$