3D structure for Heptyl 1-Thiohexopyranoside (DB04450)

656917
  -OEChem-10051720353D

45 45  0     1  0  0  0  0  0999 V2000
    0.1634   -1.6528   -0.4843 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692    0.5513   -0.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908   -1.3881   -0.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208    1.4455    0.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947   -2.7958    0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319    3.2545   -0.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389   -0.7534    0.3080 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0824    0.7015   -0.1596 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9024   -1.5356   -0.1464 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7328    1.3302    0.1963 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6183   -0.7693    0.1866 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6029    2.7431   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250   -0.5016    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5094   -1.0109   -0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6400   -0.0734    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0299   -0.5604   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1234    0.3728    0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5150   -0.1320   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6059    0.7745    0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540   -0.8020    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2576    0.7434   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.7254   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    1.3839    1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796   -0.7192    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3691    3.4111    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697    2.7485   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550    0.4808   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -0.3994    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817   -1.9999    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618   -1.1343   -1.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -2.2605    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    1.4163    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047    0.0363    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663    0.9234   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6487   -3.3115    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927   -1.5724    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0864   -0.6216   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9728    1.3810   -0.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0483    0.4481    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597    2.6514   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6048   -0.1869   -1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6634   -1.1460    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5922    0.3956    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5052    1.7909    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5640    0.8234    1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3 31  1  0  0  0  0
  4  8  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  1  0  0  0  0
  5 35  1  0  0  0  0
  6 12  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04450

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(SCCCCCCC)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O5S/c1-2-3-4-5-6-7-19-13-12(17)11(16)10(15)9(8-14)18-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13+/m1/s1

> <INCHI_KEY>
HPEGNLMTTNTJSP-LBELIVKGSA-N

> <FORMULA>
C13H26O5S

> <MOLECULAR_WEIGHT>
294.408

> <EXACT_MASS>
294.150094632

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.192222632104608e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
32.37442864962023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
0.9754055416666676

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.36318505709941

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.481976469127751

> <JCHEM_PKA_STRONGEST_BASIC>
-2.97975289903754

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
74.5206

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 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 Heptyl 1-Thiohexopyranoside (DB04450)

Structure for Heptyl 1-Thiohexopyranoside (DB04450)