3D structure for 2,4-DINITROPHENYL 2-DEOXY-2-FLUORO-BETA-D-MANNOPYRANOSIDE (DB08158)

25195339
  -OEChem-10051721153D

37 38  0     1  0  0  0  0  0999 V2000
    2.7914    1.9355   -0.0927 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4407   -0.4618    0.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031    1.1670   -0.9003 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836   -1.7226    0.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0639    0.8995   -1.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -2.7454    1.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787    1.5863    2.3001 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5187    3.2043    1.0771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1973   -1.8527   -1.1206 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.5051   -0.6465    0.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2953    1.9883    1.2851 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.7960   -1.0105   -0.2815 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8654   -0.7276    0.2279 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8851    0.1036   -1.0556 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5051   -1.4174    0.3991 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6775    1.0282   -1.1101 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3890    0.2462   -0.8891 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4070   -2.1447    1.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506    0.6426   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566    1.0329    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -0.2953   -1.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0308    0.4854    0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931   -0.8428   -1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4989   -0.4525   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866   -0.0817    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.5603   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -2.1540   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485    1.6080   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2726   -0.4731   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063   -1.4414    2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698   -2.9239    1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957   -2.3001   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370    1.3995   -1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855   -3.1974    2.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161   -0.5981   -2.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430    0.8039    1.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265   -1.5674   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6 18  1  0  0  0  0
  6 34  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
M  CHG  4   7  -1   9  -1  11   1  12   1
M  END
> <DATABASE_ID>
DB08158

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)[C@@]([H])(F)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2/t8-,9+,10-,11-,12-/m1/s1

> <INCHI_KEY>
UFSBFVZQJZMIOU-IYKVGLELSA-N

> <FORMULA>
C12H13FN2O9

> <MOLECULAR_WEIGHT>
348.238

> <EXACT_MASS>
348.060508229

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.1519528778414558e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
29.142808672495534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4S,5S,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.17267255366666637

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.9309514338059

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.526706359767017

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811044901697183

> <JCHEM_POLAR_SURFACE_AREA>
165.43

> <JCHEM_REFRACTIVITY>
71.13220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+00 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 2,4-DINITROPHENYL 2-DEOXY-2-FLUORO-BETA-D-MANNOPYRANOSIDE (DB08158)

Structure for 2,4-DINITROPHENYL 2-DEOXY-2-FLUORO-BETA-D-MANNOPYRANOSIDE (DB08158)