3D structure for (2s)-2-Amino-4-(Methylsulfanyl)-1-Pyridin-2-Ylbutane-1,1-Diol (DB01882)

448220
  -OEChem-10051719443D

31 31  0     1  0  0  0  0  0999 V2000
    3.5061    1.5897    0.6597 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711   -2.1483   -1.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393   -2.3606    1.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -2.0256    0.4156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379    0.1300   -1.1859 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -0.9061    0.2449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2258   -1.4527    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262    0.0351   -0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609   -0.3311    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469    0.6053   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070    0.1004    1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455    1.1228    1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541    1.1232   -1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808    1.6495   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480    2.8684    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577   -0.3491    1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    0.8710   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519   -0.5111   -1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796   -0.2069   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287    1.2317   -1.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811   -1.6701    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -2.5011   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556   -2.6265   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -2.8306    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -0.3034    2.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125    1.5109    2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    1.4998   -2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087    2.4475   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837    3.2802   -0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    3.6804    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    2.4740    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  0  0  0  0
  3  7  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  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
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01882

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(CCSC)C(O)(O)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O2S/c1-15-7-5-8(11)10(13,14)9-4-2-3-6-12-9/h2-4,6,8,13-14H,5,7,11H2,1H3/t8-/m0/s1

> <INCHI_KEY>
JPZQHIBHGCCNKS-QMMMGPOBSA-N

> <FORMULA>
C10H16N2O2S

> <MOLECULAR_WEIGHT>
228.311

> <EXACT_MASS>
228.093248456

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9602138934167843

> <JCHEM_AVERAGE_POLARIZABILITY>
23.867743445313295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
0.19875768737622174

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.076780440769992

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.237104940260403

> <JCHEM_PKA_STRONGEST_BASIC>
8.389613093801824

> <JCHEM_POLAR_SURFACE_AREA>
79.37

> <JCHEM_REFRACTIVITY>
60.93980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.28e+00 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 (2s)-2-Amino-4-(Methylsulfanyl)-1-Pyridin-2-Ylbutane-1,1-Diol (DB01882)

Structure for (2s)-2-Amino-4-(Methylsulfanyl)-1-Pyridin-2-Ylbutane-1,1-Diol (DB01882)