3D structure for 6-(Hydroxyethyldithio)-8-(Aminomethylthio)Octanoic Acid (DB03187)

5289084
  -OEChem-10051720103D

41 40  0     1  0  0  0  0  0999 V2000
   -1.3207   -0.9724   -0.6235 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367    3.4182    0.9458 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642   -2.8742    0.0656 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4988    0.3217   -1.2501 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0287   -0.6761    0.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832   -4.1129   -1.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652    4.9160   -1.2948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923   -0.1565    0.8935 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7932   -0.4980    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632    0.0277    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233    1.3451    0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   -0.3271    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    1.6364    1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062    0.1446   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6476   -0.1330   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289    3.5686   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795   -2.7599    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3539   -2.8682   -0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457   -0.5609    1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901   -0.0762    2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180   -1.5836    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -0.3991   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716    1.1163   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980    1.7513   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    1.8650    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710    0.1218    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -1.4131    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1630    1.0991    0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655    1.3222    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947   -0.3596   -1.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1007    1.2260   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679    3.2861   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938    2.8804   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5412   -1.8405    1.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5393   -3.6029    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3812   -2.8231   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2212   -2.0572   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4362    0.1542   -1.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623    4.9554   -2.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397    5.5598   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349   -4.1427   -1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  4 38  1  0  0  0  0
  5 15  2  0  0  0  0
  6 18  1  0  0  0  0
  6 41  1  0  0  0  0
  7 16  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03187

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](CCCCC(O)=O)(CCSCN)SSCCO

> <INCHI_IDENTIFIER>
InChI=1S/C11H23NO3S3/c12-9-16-7-5-10(18-17-8-6-13)3-1-2-4-11(14)15/h10,13H,1-9,12H2,(H,14,15)/t10-/m0/s1

> <INCHI_KEY>
BFRWEULQQALYNZ-JTQLQIEISA-N

> <FORMULA>
C11H23NO3S3

> <MOLECULAR_WEIGHT>
313.5

> <EXACT_MASS>
313.084005677

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.04232263345979476

> <JCHEM_AVERAGE_POLARIZABILITY>
34.5565604132317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-8-[(aminomethyl)sulfanyl]-6-[(2-hydroxyethyl)disulfanyl]octanoic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-1.1012278766931023

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.438226953758301

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.061574995357601

> <JCHEM_PKA_STRONGEST_BASIC>
8.330706349560247

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
82.80869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.05e-02 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 6-(Hydroxyethyldithio)-8-(Aminomethylthio)Octanoic Acid (DB03187)

Structure for 6-(Hydroxyethyldithio)-8-(Aminomethylthio)Octanoic Acid (DB03187)