3D structure for (2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE (DB07067)

23645698
  -OEChem-10051720553D

48 50  0     1  0  0  0  0  0999 V2000
   -5.8064   -0.4877    0.3368 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4977   -0.0575   -1.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148    2.1102   -1.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9528   -0.9146    1.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7036    0.5230   -0.2066 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404   -1.6154   -0.1869 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053    0.6328    1.3263 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660    1.1954    0.5460 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    1.8496   -1.5885 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120   -2.0863    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085   -2.6057   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721   -3.3253    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -3.8695   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.5106    0.8728 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8938   -0.4042   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864    1.8650    0.4901 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1770    2.8574    1.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7694    1.6880   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658    1.3113   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208    0.8790   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1573    0.0377    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -0.0315    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    1.3681   -1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480   -0.4519    0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491    0.9477   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9595   -1.9262   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -1.3346    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -2.3293    1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989   -2.7296   -1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153   -2.2446   -2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5832   -4.0439    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089   -3.0396    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1814   -4.5385   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5224   -4.4185   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588    0.0901    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877    2.3235   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557    2.4396    2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613    3.7833    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916    3.1299    1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    1.2143    2.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5565   -0.2820    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -0.4347    1.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259    2.0819   -1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   -1.1674    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6190    1.3378   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9768   -2.3101   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2426   -2.6798   -0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7715   -1.6403   -1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 21  1  0  0  0  0
  1 26  1  0  0  0  0
  2 15  2  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 19  2  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07067

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](N)(C(=O)N1CCCC1)[C@]([H])(C)C1=NC(=NO1)C1=CC=C(C=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N4O4S/c1-11(14(18)17(22)21-9-3-4-10-21)16-19-15(20-25-16)12-5-7-13(8-6-12)26(2,23)24/h5-8,11,14H,3-4,9-10,18H2,1-2H3/t11-,14-/m0/s1

> <INCHI_KEY>
SQCDMTZMCHZYGO-FZMZJTMJSA-N

> <FORMULA>
C17H22N4O4S

> <MOLECULAR_WEIGHT>
378.446

> <EXACT_MASS>
378.136175902

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7717050846156547

> <JCHEM_AVERAGE_POLARIZABILITY>
39.894488569391825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-2-amino-3-[3-(4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-(pyrrolidin-1-yl)butan-1-one

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.7847826416666671

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.415772860808747

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.167624034069696

> <JCHEM_PKA_STRONGEST_BASIC>
7.528955122985024

> <JCHEM_POLAR_SURFACE_AREA>
119.38999999999999

> <JCHEM_REFRACTIVITY>
108.14959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-01 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,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE (DB07067)

Structure for (2S,3S)-3-{3-[4-(METHYLSULFONYL)PHENYL]-1,2,4-OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE (DB07067)