3D structure for (2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL)BUTANE-1,1-DIOL (DB08160)

5288721
  -OEChem-10051721153D

28 28  0     1  0  0  0  0  0999 V2000
    1.4148    1.0386   -1.3098 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838    1.2773   -0.5371 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476   -1.9968   -1.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8068   -2.1130    1.0236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032   -2.1817   -0.5021 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818    0.1888    1.0080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -0.9460   -0.2812 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5720   -1.3056   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994   -0.1717    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845    0.2017    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -0.0511   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322    1.9991   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    1.3893    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144    2.6712   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.3478   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3690   -0.7920    1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9014    0.7255    1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715    0.7207    1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150   -0.6905    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349   -2.6065   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6926   -1.9628   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -2.6999   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -2.7042    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113    2.9321   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996    1.7824    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432    2.9601    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890    3.5260   -0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    2.4388   -0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08160

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(CCSC)C(O)(O)C1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O2S2/c1-13-4-2-6(9)8(11,12)7-10-3-5-14-7/h3,5-6,11-12H,2,4,9H2,1H3/t6-/m0/s1

> <INCHI_KEY>
NPPGNJAWTLSRQG-LURJTMIESA-N

> <FORMULA>
C8H14N2O2S2

> <MOLECULAR_WEIGHT>
234.339

> <EXACT_MASS>
234.049669082

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9957442923872736

> <JCHEM_AVERAGE_POLARIZABILITY>
23.557767048910698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-4-(methylsulfanyl)-1-(1,3-thiazol-2-yl)butane-1,1-diol

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-0.0809183826725801

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.627980542760334

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.058940218906073

> <JCHEM_PKA_STRONGEST_BASIC>
9.840872581629256

> <JCHEM_POLAR_SURFACE_AREA>
79.37

> <JCHEM_REFRACTIVITY>
58.15429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 (2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL)BUTANE-1,1-DIOL (DB08160)

Structure for (2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL)BUTANE-1,1-DIOL (DB08160)