3D structure for (2S)-2-Ammonio-3-[5-(2-methyl-2-propanyl)-3-oxido-1,2-oxazol-4-yl]propanoate (DB03319)

5287901
  -OEChem-10051720133D

31 31  0     1  0  0  0  0  0999 V2000
   -2.6218   -0.5835   -0.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -3.2075    0.2768 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7489    0.1025    0.9701 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3350    1.6863   -0.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -1.5128   -0.9799 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3233   -1.9399   -0.2733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678    1.5919    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156    0.0617    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901   -0.7243    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8747   -0.3631    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -0.1675   -0.4289 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3901    2.1372    1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754    2.0814   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    2.2170   -0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0449   -1.9992    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078    0.6198    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626   -1.1340    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    0.5411    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925    0.3489   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3424    2.0693    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6509    3.2007    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864    1.6066    2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    3.1752   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305    1.7484   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8428    1.6914    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702    3.2831   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    2.1605   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    1.7282   -1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986   -2.0094   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579   -2.1119   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8906   -1.4273   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  CHG  3   2  -1   3  -1   5   1
M  END
> <DATABASE_ID>
DB03319

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PIXJURSCCVBKRF-LURJTMIESA-M/SDF?record_type=3d

> <SMILES>
[H][C@](N)(CC1=C(ON=C1[O-])C(C)(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/p-1/t6-/m0/s1

> <INCHI_KEY>
PIXJURSCCVBKRF-LURJTMIESA-M

> <FORMULA>
C10H15N2O4

> <MOLECULAR_WEIGHT>
227.2371

> <EXACT_MASS>
227.103181978

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0026326359258733

> <JCHEM_AVERAGE_POLARIZABILITY>
22.33074848211964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2S)-2-amino-2-carboxyethyl]-5-tert-butyl-1,2-oxazol-3-olate

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-1.0646188327409865

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.171515069096985

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9818908914427613

> <JCHEM_PKA_STRONGEST_BASIC>
7.726116994011784

> <JCHEM_POLAR_SURFACE_AREA>
112.41

> <JCHEM_REFRACTIVITY>
67.9464

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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)-2-Ammonio-3-[5-(2-methyl-2-propanyl)-3-oxido-1,2-oxazol-4-yl]propanoate (DB03319)

Structure for (2S)-2-Ammonio-3-[5-(2-methyl-2-propanyl)-3-oxido-1,2-oxazol-4-yl]propanoate (DB03319)