3D structure for (1s,2s)-1-Amino-1-(1,3-Thiazol-2-Yl)Propan-2-Ol (DB03724)

445279
  -OEChem-10051720213D

20 20  0     1  0  0  0  0  0999 V2000
   -1.5778    0.3460    1.4032 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578    0.0028   -0.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1220   -1.9426    0.2420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167   -0.3594   -1.0405 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584   -0.5134    0.4400 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8132    0.3856   -0.3807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6056   -0.2092    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747    1.8715   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    0.4149    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464    0.0039   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630   -0.3219    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668    0.2311   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    2.4474   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    2.2617   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    2.0562    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819   -2.4869    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029   -2.1372    0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    0.1403    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8661    0.7408    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659   -0.0491   -1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03724

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N2OS/c1-4(9)5(7)6-8-2-3-10-6/h2-5,9H,7H2,1H3/t4-,5+/m1/s1

> <INCHI_KEY>
QWDNYLFSFTUIKH-UHNVWZDZSA-N

> <FORMULA>
C6H10N2OS

> <MOLECULAR_WEIGHT>
158.221

> <EXACT_MASS>
158.051383642

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7412903194261722

> <JCHEM_AVERAGE_POLARIZABILITY>
15.883101839651028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R)-1-amino-1-(1,3-thiazol-2-yl)propan-2-ol

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-0.23059721533333333

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.544509782732591

> <JCHEM_PKA_STRONGEST_BASIC>
7.45717356875315

> <JCHEM_POLAR_SURFACE_AREA>
59.14

> <JCHEM_REFRACTIVITY>
39.5232

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.67e+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 (1s,2s)-1-Amino-1-(1,3-Thiazol-2-Yl)Propan-2-Ol (DB03724)

Structure for (1s,2s)-1-Amino-1-(1,3-Thiazol-2-Yl)Propan-2-Ol (DB03724)