3D structure for 2-Prolyl-5-Tert-Butyl-[1,3,4]Oxadiazole (DB03833)

449137
  -OEChem-10051720233D

33 34  0     1  0  0  0  0  0999 V2000
    1.0537   -0.6813    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -1.8102   -0.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7053   -0.6959   -0.6581 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    1.4604   -0.4228 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767    1.2933   -0.5777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410    0.1880   -0.7085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8143    1.2868    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966    0.8646    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2368   -0.6089    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905   -0.1264    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267   -0.6131   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0107    0.2828   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    0.0610   -0.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -1.2598   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502   -0.7036    1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4125    1.0623    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131    0.5873   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609    2.2573   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    1.4007    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561    1.0534    2.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9457    1.4261    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468   -1.2180    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2777   -0.9411    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4766   -1.6548   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8298   -0.9329   -1.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9434   -1.5254   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909   -2.1650   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002   -0.9784    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766    0.0373    2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348   -1.5936    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4397    0.7370    0.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3843    1.4863   -0.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1653    1.8649    0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03833

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CCCN1)C(=O)C1=NN=C(O1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N3O2/c1-11(2,3)10-14-13-9(16-10)8(15)7-5-4-6-12-7/h7,12H,4-6H2,1-3H3/t7-/m0/s1

> <INCHI_KEY>
YUKGJYBQODPVBL-ZETCQYMHSA-N

> <FORMULA>
C11H17N3O2

> <MOLECULAR_WEIGHT>
223.2716

> <EXACT_MASS>
223.132076803

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9562366416129462

> <JCHEM_AVERAGE_POLARIZABILITY>
24.088468248461517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-tert-butyl-5-[(2S)-pyrrolidine-2-carbonyl]-1,3,4-oxadiazole

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.9386834096666667

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.110328190732535

> <JCHEM_PKA_STRONGEST_BASIC>
8.339452820352031

> <JCHEM_POLAR_SURFACE_AREA>
68.02000000000001

> <JCHEM_REFRACTIVITY>
60.427299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-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 2-Prolyl-5-Tert-Butyl-[1,3,4]Oxadiazole (DB03833)

Structure for 2-Prolyl-5-Tert-Butyl-[1,3,4]Oxadiazole (DB03833)