3D structure for (5S)-2-(Cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one (DB07866)

24866443
  -OEChem-12221921323D

45 46  0     1  0  0  0  0  0999 V2000
    1.9511    1.0245    1.3289 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764    0.0974   -2.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622    0.7796    0.5598 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213    0.3795   -1.0438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6956    0.5285   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798   -0.9761   -0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461    1.4595    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0261   -1.4746   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528    1.0177    1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4652   -0.9910   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0081    0.3855    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9823   -0.9917    0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2595    0.7190    0.1005 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7084    0.6888    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225   -0.4575    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    0.3675   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824    1.9864   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696   -1.6811    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315   -2.8619    1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209    0.8164   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256   -1.3121    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476   -1.5069   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5115    1.6319   -0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190    2.4488    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -2.5712   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001   -1.2380   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640    1.9184    1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0720    0.3644    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0978   -1.6708   -1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027   -0.0119   -1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5973    1.0783    0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5574    0.2827    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0226   -1.3431    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449   -1.7148    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556    0.9827    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408   -0.7138   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162   -0.1839    1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    2.3074    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4672    2.8160   -0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    1.8212   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764   -1.5077    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761   -1.9866   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   -3.1420    0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -3.7310    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7144   -2.6261    2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 35  1  0  0  0  0
  4 14  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  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>
DB07866

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC[C@]1(C)SC(NC2CCCCCCC2)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H26N2OS/c1-3-11-15(2)13(18)17-14(19-15)16-12-9-7-5-4-6-8-10-12/h12H,3-11H2,1-2H3,(H,16,17,18)/t15-/m0/s1

> <INCHI_KEY>
SBTHYUAUBLEDJY-HNNXBMFYSA-N

> <FORMULA>
C15H26N2OS

> <MOLECULAR_WEIGHT>
282.445

> <EXACT_MASS>
282.176584154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.4015636219014364e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
32.796412096512604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-2-(cyclooctylamino)-5-methyl-5-propyl-4,5-dihydro-1,3-thiazol-4-one

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
4.274599056666667

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.876116908990706

> <JCHEM_PKA_STRONGEST_BASIC>
0.3804966072262021

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
80.84179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine

> <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 (5S)-2-(Cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one (DB07866)

Structure for (5S)-2-(Cyclooctylamino)-5-methyl-5-propyl-1,3-thiazol-4(5H)-one (DB07866)