3D structure for 2-[2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl]-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic Acid (DB04405)

448384
  -OEChem-10051720343D

60 63  0     1  0  0  0  0  0999 V2000
    4.3438    3.3737   -1.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263   -1.4063    1.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    0.9409    0.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    4.4985    0.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916   -0.2331   -1.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0976   -0.5050    0.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6615    0.1370    1.1397 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847    2.0839   -0.1393 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8037    1.7584    1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    1.3302    1.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    2.1196   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0279   -1.0932    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886    0.0706    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -2.0168    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746   -1.3131   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035    3.4441   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089    0.7312   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572    0.5448   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6157   -3.3588    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8014   -1.9144   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5423   -3.9892   -0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6246   -3.2740   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    1.5999   -0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493   -0.6849   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984    0.1953   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063    1.4250   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199   -0.8597    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199    0.0132    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8148    1.0965    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5953   -1.2447   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1850    0.9221    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9655   -1.4191    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7603   -0.3357    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7389   -1.5175   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1805   -1.1196   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    1.3326   -0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    0.9668    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    2.6331    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898    1.1217    2.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    2.1417    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233    2.6664    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024    2.6528   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -3.9088    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6335   -1.3651   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4290   -5.0458   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3304   -3.7894   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821    2.5614   -1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -1.5139    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343    4.2563   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7550    2.2639   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532   -1.8246    0.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4069    2.0870    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0207   -2.1114   -0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7988    1.7680    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3700   -2.4185   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7005   -2.4665    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2677   -1.6394   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7025   -0.9819    0.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2353   -0.1647   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7068   -1.8805   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 49  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 17  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 17 18  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 23 47  1  0  0  0  0
 24 27  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 52  1  0  0  0  0
 30 32  2  0  0  0  0
 30 53  1  0  0  0  0
 31 33  2  0  0  0  0
 31 54  1  0  0  0  0
 32 33  1  0  0  0  0
 32 55  1  0  0  0  0
 34 35  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
 35 58  1  0  0  0  0
 35 59  1  0  0  0  0
 35 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04405

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CCN1C(=O)C2=CC=CC=C2C1=O)(CC(=O)C1=CC=C(C=C1)C1=CC=C(OCC)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H25NO6/c1-2-35-22-13-11-19(12-14-22)18-7-9-20(10-8-18)25(30)17-21(28(33)34)15-16-29-26(31)23-5-3-4-6-24(23)27(29)32/h3-14,21H,2,15-17H2,1H3,(H,33,34)/t21-/m0/s1

> <INCHI_KEY>
AQYSXARQCHHHLK-NRFANRHFSA-N

> <FORMULA>
C28H25NO6

> <MOLECULAR_WEIGHT>
471.5012

> <EXACT_MASS>
471.168187537

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993624952215326

> <JCHEM_AVERAGE_POLARIZABILITY>
50.78510533296196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-4-{4'-ethoxy-[1,1'-biphenyl]-4-yl}-4-oxobutanoic acid

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.188670631999999

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.978999498378347

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8047604692004775

> <JCHEM_PKA_STRONGEST_BASIC>
-4.820915809870492

> <JCHEM_POLAR_SURFACE_AREA>
100.98000000000002

> <JCHEM_REFRACTIVITY>
130.75649999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.86e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 2-[2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl]-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic Acid (DB04405)

Structure for 2-[2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl]-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic Acid (DB04405)