Marvin  04061012212D          

 30 32  0  0  0  0            999 V2000
    4.3618   -5.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618   -4.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780   -4.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7899   -4.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7899   -5.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780   -6.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6476   -6.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5047   -4.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2190   -4.8114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9338   -4.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6479   -4.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9343   -3.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3627   -4.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3624   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0771   -3.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7913   -3.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7907   -4.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0759   -4.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5061   -3.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5067   -2.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2202   -3.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2183   -5.6364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9325   -6.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9319   -6.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6472   -5.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6455   -7.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6449   -8.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9300   -8.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2160   -8.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2166   -7.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  8  1  0  0  0  0
  2  3  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  8  9  1  0  0  0  0
 16 19  1  0  0  0  0
  3  4  2  0  0  0  0
 19 20  2  0  0  0  0
  9 10  1  0  0  0  0
 19 21  1  0  0  0  0
  4  5  1  0  0  0  0
  9 22  1  1  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
  5  6  2  0  0  0  0
 23 24  1  0  0  0  0
 10 12  2  0  0  0  0
 23 25  2  0  0  0  0
  6  1  1  0  0  0  0
 11 13  1  0  0  0  0
  1  7  1  0  0  0  0
  1  2  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
M  END
> <ID>
CHEBI:31263

> <NAME>
bentiromide

> <DEFINITION>
The dipeptide obtained by condensation of N-benzoyl-L-tyrosine with 4-aminobenzoic acid. Used as a noninvasive screening test for exocrine pancreatic insufficiency and to monitor the adequacy of supplemental pancreatic therapy, it is given by mouth: the amount of 4-aminobenzoic acid and its metabolites excreted in the urine is taken as a measure of the chymotrypsin-secreting activity of the pancreas.

> <STAR>
3

> <SYNONYM>
PFT; PFD; N-benzoyl-L-tyrosyl-p-aminobenzoic acid; N-benzoyl-L-tyrosyl-p-aminobenzoate; BTPABA; BT-PABA; benzoyltyrosyl-p-aminobenzoic acid; 4-(N-benzoyl-L-tyrosylamino)benzoic acid; (S)-p-(alpha-benzamido-p-hydroxyhydrocinnamamido)benzoic acid; (S)-4-((2-(benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl)amino)benzoic acid

> <IUPAC_NAME>
4-[(N-benzoyl-L-tyrosyl)amino]benzoic acid

> <INN>
bentiromidum; bentiromido; bentiromide

> <FORMULA>
C23H20N2O5

> <MASS>
404.41530

> <MONOISOTOPIC_MASS>
404.13722

> <CHARGE>
0

> <SMILES>
OC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1

> <INCHI>
InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/t20-/m0/s1

> <INCHIKEY>
SPPTWHFVYKCNNK-FQEVSTJZSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2910938

> <CAS_REGISTRY_NUMBER>
37106-97-1

> <DRUGBANK_ACCESSION>
DB00522

> <KEGG_DRUG_ACCESSION>
D01346

> <WIKIPEDIA_ACCESSION>
Bentiromide

$$$$