3D structure for 5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC ACID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE (DB07586)

5287979
  -OEChem-10051721053D

54 56  0     0  0  0  0  0  0999 V2000
   -0.1502    4.4028   -1.7224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817    1.1728   -0.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4635   -1.2800    0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7090   -3.9534    0.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558   -0.4132   -0.1144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    4.7693    0.5860 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4465   -3.3461    0.2091 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129    0.5272   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349    2.5199   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976    0.3616   -0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122   -0.1047   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    1.9108   -0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -0.2474   -0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926    1.7453   -0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    3.9628   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826   -1.4082   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937    0.5889    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165   -1.3246    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348   -2.0182   -0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9459   -0.0209    0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874    0.0186   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6104   -1.0515   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -2.3343   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8500   -0.7264    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5081   -3.0366    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682    4.2043    1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    6.2212    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2463   -3.3385   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8099   -1.7305    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4216   -1.9610    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5344   -4.1103    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    2.5419   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954   -1.3241    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301    2.2799   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756   -1.4000    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790   -1.9738   -1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016    1.5929    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362   -3.0234   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7740    0.5316    0.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345   -2.6070   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1000    0.2834    0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1076    3.1168    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821    4.5123    2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6980    4.6122    2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849    6.5614   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932    6.5483    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    6.6521    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0022   -4.3509   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7883   -1.4836    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5463   -3.7064    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4084   -4.8773   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4535   -4.5849    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6496   -3.9567    0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8491   -4.1534   -0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 21  2  0  0  0  0
  3 30  2  0  0  0  0
  4  7  1  0  0  0  0
  4 54  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  5 35  1  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 30  1  0  0  0  0
  7 53  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 28  1  0  0  0  0
 23 40  1  0  0  0  0
 24 29  2  0  0  0  0
 24 41  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 31  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07586

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DOPFUKKMSDUVTQ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CN(C)C(=O)C1=CC(=CC(NC(=O)C2=CC=C(C)C=C2)=C1)C1=CC=C(C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N3O4/c1-15-4-6-17(7-5-15)22(28)25-21-13-19(12-20(14-21)24(30)27(2)3)16-8-10-18(11-9-16)23(29)26-31/h4-14,31H,1-3H3,(H,25,28)(H,26,29)

> <INCHI_KEY>
DOPFUKKMSDUVTQ-UHFFFAOYSA-N

> <FORMULA>
C24H23N3O4

> <MOLECULAR_WEIGHT>
417.4571

> <EXACT_MASS>
417.168856239

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.008891924524829667

> <JCHEM_AVERAGE_POLARIZABILITY>
46.09914932255978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N4'-hydroxy-N3,N3-dimethyl-5-(4-methylbenzamido)-[1,1'-biphenyl]-3,4'-dicarboxamide

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.371228365666667

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.438644641827592

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.047125065369668

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1348017956958982

> <JCHEM_POLAR_SURFACE_AREA>
98.74000000000001

> <JCHEM_REFRACTIVITY>
121.48369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC ACID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE (DB07586)

Structure for 5-(4-METHYL-BENZOYLAMINO)-BIPHENYL-3,4'-DICARBOXYLIC ACID 3-DIMETHYLAMIDE-4'-HYDROXYAMIDE (DB07586)