3D structure for 2-deoxy-2-fluoro-β-D-mannose (DB04483)

445913
  -OEChem-10311713293D

23 23  0     1  0  0  0  0  0999 V2000
    1.8266    0.6167    1.1863 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857    1.1241    0.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647   -2.5268   -0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164   -1.8295    0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    2.8010   -0.2544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784    0.6226    0.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221   -1.2515    0.1520 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2416   -0.9374   -0.4647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1506   -0.1859   -0.2504 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6443    0.4991   -0.1638 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5370    1.4651   -0.5655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4849   -0.3974    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204   -1.3034    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112   -1.1059   -1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -0.2141   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015    0.7576   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824    1.4174   -1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761   -0.3318    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355   -1.3609    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -2.8072    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -1.6586    1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332    3.3869   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736    1.4769    0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04483

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@@H](O)[C@@H](F)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6-/m1/s1

> <INCHI_KEY>
ZCXUVYAZINUVJD-AIECOIEWSA-N

> <FORMULA>
C6H11FO5

> <MOLECULAR_WEIGHT>
182.1469

> <EXACT_MASS>
182.059051667

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.644760765724225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-2.041447444

> <ALOGPS_LOGS>
0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.619299486046014

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.02198869960997

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810913523790887

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.2313

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-deoxy-2-fluoro-β-D-mannose

> <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-deoxy-2-fluoro-β-D-mannose (DB04483)

Structure for 2-deoxy-2-fluoro-β-D-mannose (DB04483)