3D structure for (5S)-2-{[(1S)-1-(4-Fluorophenyl)ethyl]amino}-5-(2-hydroxy-2-propanyl)-5-methyl-1,3-thiazol-4(5H)-one (DB07017)

25023710
  -OEChem-11201922323D

40 41  0     1  0  0  0  0  0999 V2000
    1.8508   -0.4922    1.4650 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5754    2.0911    0.3492 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945    0.8393   -0.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872    1.3957   -1.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -0.0421   -0.8596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312   -1.5116    0.5599 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    0.6327    0.3832 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1575    0.0355    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964    2.0075    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    0.7111   -0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    0.0203    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0162   -1.3745   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116   -0.6921    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139   -1.7638   -0.3462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6038   -0.7301   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -3.1953   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3676   -0.3172   -1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435   -0.1900    1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3714    0.6359   -1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8474    0.7633    1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6112    1.1762    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269    2.6828    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129    2.4908    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    1.9714    2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6065   -0.5292    2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022    1.0309    1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0020   -0.4558    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6605   -2.1168    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789   -1.4054   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955   -1.7312   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438   -1.6960   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786    0.4705   -1.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591   -1.9480    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -3.9146   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8158   -3.4287   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023   -3.3545    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918   -0.7315   -2.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -0.5018    1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9666    0.9574   -1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374    1.1815    2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3 32  1  0  0  0  0
  4 10  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07017

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](NC1=NC(=O)[C@@](C)(S1)C(C)(C)O)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H19FN2O2S/c1-9(10-5-7-11(16)8-6-10)17-13-18-12(19)15(4,21-13)14(2,3)20/h5-9,20H,1-4H3,(H,17,18,19)/t9-,15+/m0/s1

> <INCHI_KEY>
HYVZYASDRIAOPU-BJOHPYRUSA-N

> <FORMULA>
C15H19FN2O2S

> <MOLECULAR_WEIGHT>
310.387

> <EXACT_MASS>
310.115126757

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
31.007725468625587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-2-{[(1S)-1-(4-fluorophenyl)ethyl]amino}-5-(2-hydroxypropan-2-yl)-5-methyl-4,5-dihydro-1,3-thiazol-4-one

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.5530919396666665

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.577812716333977

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.186054285240315

> <JCHEM_PKA_STRONGEST_BASIC>
-0.281709126361181

> <JCHEM_POLAR_SURFACE_AREA>
61.69

> <JCHEM_REFRACTIVITY>
81.34909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[2-amino-2-({2-carboxy-1-[(1-carboxy-2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-2-[(4-{[(4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]butanoic 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 (5S)-2-{[(1S)-1-(4-Fluorophenyl)ethyl]amino}-5-(2-hydroxy-2-propanyl)-5-methyl-1,3-thiazol-4(5H)-one (DB07017)

Structure for (5S)-2-{[(1S)-1-(4-Fluorophenyl)ethyl]amino}-5-(2-hydroxy-2-propanyl)-5-methyl-1,3-thiazol-4(5H)-one (DB07017)