3D structure for (4s)-2-[(1e)-1-Aminoprop-1-Enyl]-4,5-Dihydro-1,3-Thiazole-4-Carboxylic Acid (DB02940)

5289509
  -OEChem-10051720053D

22 22  0     1  0  0  0  0  0999 V2000
   -0.1628   -2.0718    0.3690 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253    0.1808   -0.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139    1.8580    0.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2602    0.3589   -0.4831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257   -1.2522   -0.3253 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708   -0.3214   -0.4585 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5368   -1.4892    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -0.4775   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935   -0.1975   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749    0.7040   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267    1.0799    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153    1.6280    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123   -0.6449   -1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543   -2.2708    0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -1.1748    1.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6511    1.8229    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -2.1671   -0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -1.1270   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888    0.8760    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765    2.0529    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482    2.4258   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.8394    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02940

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CSC(=N1)C(\N)=C\C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O2S/c1-2-4(8)6-9-5(3-12-6)7(10)11/h2,5H,3,8H2,1H3,(H,10,11)/b4-2-/t5-/m1/s1

> <INCHI_KEY>
FDEYZMSECWCRCN-DWFCDSDJSA-N

> <FORMULA>
C7H10N2O2S

> <MOLECULAR_WEIGHT>
186.231

> <EXACT_MASS>
186.046298264

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9975055869635817

> <JCHEM_AVERAGE_POLARIZABILITY>
18.39915359832837

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-2-[(1Z)-1-aminoprop-1-en-1-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-0.23480359761853073

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5971007462854345

> <JCHEM_PKA_STRONGEST_BASIC>
4.234682430923701

> <JCHEM_POLAR_SURFACE_AREA>
75.68

> <JCHEM_REFRACTIVITY>
48.67250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+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 (4s)-2-[(1e)-1-Aminoprop-1-Enyl]-4,5-Dihydro-1,3-Thiazole-4-Carboxylic Acid (DB02940)

Structure for (4s)-2-[(1e)-1-Aminoprop-1-Enyl]-4,5-Dihydro-1,3-Thiazole-4-Carboxylic Acid (DB02940)