3D structure for 3-Hydroxy-4-(3,4,5-trihydroxy-tetrahydro-pyran-2-yloxy)-piperidin-2-one (DB03717)

446394
  -OEChem-12241909073D

35 36  0     1  0  0  0  0  0999 V2000
   -0.4444    0.0370   -0.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770    1.4943   -0.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195   -2.1500    0.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0049   -1.6212   -0.7531 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9522    0.9725    0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813    1.9594    0.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    0.2317   -1.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5573   -1.2629   -0.0468 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   -0.9004   -0.3689 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8744    0.2224    0.1831 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2221   -0.6999    0.0071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4270    0.5335    0.5775 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6755    0.7273   -0.2974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8237   -0.5607    1.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891    1.7365    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258    1.0242   -0.2280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4851   -1.7072    0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245   -0.0364   -0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9668   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685    0.1631    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -0.9472    1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    1.3888    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665    0.8690   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210   -0.1498    2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9549   -0.9449    2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852    1.7235    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9826    2.7507   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699    1.5337   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686   -2.2423    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -2.4281    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2447   -1.9573   -0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034   -2.2862   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8906   -1.4100   -1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633    0.3015   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0183    2.3830   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  4 33  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6 16  1  0  0  0  0
  6 35  1  0  0  0  0
  7 18  2  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03717

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1CC[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO7/c12-4-3-17-10(8(15)6(4)13)18-5-1-2-11-9(16)7(5)14/h4-8,10,12-15H,1-3H2,(H,11,16)/t4-,5-,6+,7+,8-,10+/m1/s1

> <INCHI_KEY>
BHZMHPRIYUPDCT-BQWZOORQSA-N

> <FORMULA>
C10H17NO7

> <MOLECULAR_WEIGHT>
263.2445

> <EXACT_MASS>
263.100501903

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8746990462201998e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
24.364246586651177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4R)-3-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}piperidin-2-one

> <JCHEM_LOGP>
-3.294304870666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.487078068066328

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.908308961914562

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806431831668

> <JCHEM_POLAR_SURFACE_AREA>
128.48000000000002

> <JCHEM_REFRACTIVITY>
56.11980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxo-3H-pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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-Hydroxy-4-(3,4,5-trihydroxy-tetrahydro-pyran-2-yloxy)-piperidin-2-one (DB03717)

Structure for 3-Hydroxy-4-(3,4,5-trihydroxy-tetrahydro-pyran-2-yloxy)-piperidin-2-one (DB03717)