3D structure for 2',4'-Dinitrophenyl-2deoxy-2-Fluro-B-D-Cellobioside (DB04086)

445981
  -OEChem-10051720283D

58 60  0     1  0  0  0  0  0999 V2000
   -0.4150   -2.1620    2.7808 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611    0.9871    0.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0721   -0.5551    0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158    0.1682    0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757   -1.7342    1.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    3.0862    0.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1254    2.1902    0.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3800   -0.1915   -1.5032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260   -1.3964    0.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    2.6279   -1.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412   -3.0126   -1.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119   -1.4428   -2.4112 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.0624   -3.0150   -1.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4573    2.3253    0.4465 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.5528    1.3081   -1.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575   -1.8292   -1.5701 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.0060    1.4995   -0.3834 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4573    0.1403    0.6020 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1988   -0.8007    1.7774 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6325    0.8006   -0.0136 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2225    1.0008    0.3181 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7675    1.7439    0.3850 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0156    1.5020   -0.4640 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3624    0.0143   -0.5269 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1071   -1.5624    1.5949 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1307   -0.8151   -0.8974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2541   -0.6320    1.2169 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4143    1.8721   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232   -2.3116   -0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496   -0.6944    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743   -0.8913   -0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701    0.2292    1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3196   -0.1645   -0.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154    0.9559    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8401    0.7592   -0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537   -0.4740   -0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950   -0.2512    2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679    1.0452   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    1.6618    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    1.6342    1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908    1.9172   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658   -0.3112    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -2.3640    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7787   -0.5690   -1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533    0.0220    2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525    2.5645   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761    1.2560   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2123   -2.5885   -1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140   -2.6215    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085   -2.2290    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1012    3.2027   -0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2508    1.8549    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    0.0815   -2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233    3.1705   -1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483   -3.9618   -1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125    0.3834    2.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7911   -0.3337   -1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954    1.6636    1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 19  1  0  0  0  0
  5 50  1  0  0  0  0
  6 22  1  0  0  0  0
  6 51  1  0  0  0  0
  7 23  1  0  0  0  0
  7 52  1  0  0  0  0
  8 24  1  0  0  0  0
  8 53  1  0  0  0  0
  9 27  1  0  0  0  0
  9 30  1  0  0  0  0
 10 28  1  0  0  0  0
 10 54  1  0  0  0  0
 11 29  1  0  0  0  0
 11 55  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 25  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 28  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 29  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 56  1  0  0  0  0
 33 35  2  0  0  0  0
 33 57  1  0  0  0  0
 34 35  1  0  0  0  0
 34 58  1  0  0  0  0
M  CHG  4  12  -1  14  -1  16   1  17   1
M  END
> <DATABASE_ID>
DB04086

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC3=C(C=C(C=C3)N(=O)=O)N(=O)=O)[C@]([H])(F)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C18H23FN2O14/c19-11-13(25)16(35-18-15(27)14(26)12(24)9(4-22)33-18)10(5-23)34-17(11)32-8-2-1-6(20(28)29)3-7(8)21(30)31/h1-3,9-18,22-27H,4-5H2/t9-,10-,11-,12-,13-,14+,15-,16-,17-,18+/m1/s1

> <INCHI_KEY>
WFVCNOHOODVBQK-IUBYCILNSA-N

> <FORMULA>
C18H23FN2O14

> <MOLECULAR_WEIGHT>
510.3786

> <EXACT_MASS>
510.113331659

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1368727099759237e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
44.04663007409269

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-1.5981630919999992

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.68479239046598

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.080442294426495

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835653018843

> <JCHEM_POLAR_SURFACE_AREA>
249.93999999999994

> <JCHEM_REFRACTIVITY>
105.55389999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.50e+00 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 2',4'-Dinitrophenyl-2deoxy-2-Fluro-B-D-Cellobioside (DB04086)

Structure for 2',4'-Dinitrophenyl-2deoxy-2-Fluro-B-D-Cellobioside (DB04086)