3D structure for 3',5'-Dinitro-N-Acetyl-L-Thyronine (DB03239)

449394
  -OEChem-10051720113D

44 45  0     1  0  0  0  0  0999 V2000
    1.2903    2.2006    0.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4117   -1.0114   -1.3674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9879    0.6227    0.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410   -2.1294    1.1316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487   -1.7922   -0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7882    2.0949   -1.1216 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2840   -2.7341    1.2823 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3404   -0.0272   -1.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060   -3.3874    0.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699   -0.9717   -0.7525 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5350    0.8837   -0.9202 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3941   -2.4837    0.7564 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1354    1.4452   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463    0.0384   -0.0779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6835    1.6469   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570    2.1201    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044    1.3559   -0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184    2.0186    0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1220   -0.0770   -0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154    2.3072    1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630    1.5430   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837    1.1983    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1810   -1.9732   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441   -0.1193    0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    1.5408    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923    0.5312   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440   -1.1288    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680   -0.8036   -0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -2.9086   -1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720    1.6492   -1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7455    2.2017    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752   -0.1355    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1264    2.3451    1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    0.9925   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8703   -0.9679   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531    2.6767    2.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909    1.3322   -1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985   -0.3563    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097    2.5914   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -3.5116   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2065   -3.5678   -1.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -2.3424   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3719   -1.0476   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727   -2.6127   -0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 43  1  0  0  0  0
  3 19  2  0  0  0  0
  4 23  2  0  0  0  0
  5 28  1  0  0  0  0
  5 44  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 10 35  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  2  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 29  1  0  0  0  0
 24 27  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  2  0  0  0  0
 25 39  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 29 40  1  0  0  0  0
 29 41  1  0  0  0  0
 29 42  1  0  0  0  0
M  CHG  4   6  -1   7  -1  11   1  12   1
M  END
> <DATABASE_ID>
DB03239

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC1=CC=C(OC2=CC(=C(O)C(=C2)[N+]([O-])=O)[N+]([O-])=O)C=C1)(NC(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N3O9/c1-9(21)18-13(17(23)24)6-10-2-4-11(5-3-10)29-12-7-14(19(25)26)16(22)15(8-12)20(27)28/h2-5,7-8,13,22H,6H2,1H3,(H,18,21)(H,23,24)/t13-/m0/s1

> <INCHI_KEY>
VZSQTOXQXPKQJX-ZDUSSCGKSA-N

> <FORMULA>
C17H15N3O9

> <MOLECULAR_WEIGHT>
405.3157

> <EXACT_MASS>
405.080829093

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9952237944298852

> <JCHEM_AVERAGE_POLARIZABILITY>
36.82344244700276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-acetamido-3-[4-(4-hydroxy-3,5-dinitrophenoxy)phenyl]propanoic acid

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
1.9731518959999998

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.681316928075555

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9817180468236963

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9751901218486645

> <JCHEM_POLAR_SURFACE_AREA>
182.14

> <JCHEM_REFRACTIVITY>
95.42279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.94e-03 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 3',5'-Dinitro-N-Acetyl-L-Thyronine (DB03239)

Structure for 3',5'-Dinitro-N-Acetyl-L-Thyronine (DB03239)