Marvin  03161217022D          

 26 28  0  0  0  0            999 V2000
   14.7770   -8.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7770   -7.5499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0672   -8.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5130   -8.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3575   -8.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0672   -9.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6477   -8.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3575  -10.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6477   -9.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9117  -10.0209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2020   -9.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2020   -8.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0727  -10.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0727  -10.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3629   -9.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3366  -11.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825  -11.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825   -9.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4922  -10.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4922  -10.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6269  -10.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6269  -10.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7492  -11.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9241  -11.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7755   -8.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9504   -8.8859    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  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 19 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 18 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 22 15  1  0  0  0  0
 21 16  1  0  0  0  0
 20 17  2  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 16  1  0  0  0  0
 24 16  1  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
M  END
> <ID>
CHEBI:64210

> <NAME>
4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid

> <DEFINITION>
An amidobenzoic acid obtained by formal condensation of the carboxy group of (5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid with the anilino group of 4-aminobenzoic acid. A selective RARα agonist.

> <STAR>
3

> <SYNONYM>
CD-336; CD 336; AM580; AM-580; Am 580

> <IUPAC_NAME>
4-{[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl]amino}benzoic acid

> <FORMULA>
C22H25NO3

> <MASS>
351.43880

> <MONOISOTOPIC_MASS>
351.18344

> <CHARGE>
0

> <SMILES>
CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)Nc1ccc(cc1)C(O)=O

> <INCHI>
InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-15(7-10-17(18)21)19(24)23-16-8-5-14(6-9-16)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)

> <INCHIKEY>
SZWKGOZKRMMLAJ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
3565084

> <CAS_REGISTRY_NUMBER>
102121-60-8

> <REAXYS_REGISTRY_NUMBER>
3565084

> <CHEMIDPLUS>
102121-60-8

> <KEGG_COMPOUND_ACCESSION>
C15619

> <LINCS_ACCESSION>
LSM-2132

> <PDB_ACCESSION>
3KMR

> <PUBMED_CITATION>
18271925; 18416830; 19700416; 19790202; 20147703; 20453882; 21150871; 21310893; 21715427; 22258322; 22353356

$$$$