3D structure for 2-Amino-3-(5-Tert-Butyl-3-(Phosphonomethoxy)-4-Isoxazolyl)Propionic Acid (DB02347)

447249
  -OEChem-10051719533D

40 40  0     1  0  0  0  0  0999 V2000
    4.2083   -0.3728    0.0401 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085   -2.2486   -0.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938   -0.5402    0.5091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567    1.8209   -1.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9957    3.0511   -0.9975 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461    1.2285   -0.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -0.7612   -1.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -0.8452    1.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691   -2.1045   -0.3986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144    3.3913    1.3697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873   -1.1793    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6398   -1.1852    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740   -0.3284    0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    0.9437    1.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6923    0.0712   -0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7397   -1.1680    1.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7895   -2.4122   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    2.1784    0.5879 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4447   -0.9505    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790    2.4034   -0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202   -0.9922   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524    0.8486    2.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488    1.1442    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786    0.0313   -0.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4870    0.9955   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2290    0.1522   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611   -0.2731    2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8352   -1.2131    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723   -2.0328    2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8852   -2.3809   -0.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592   -2.4701   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4864   -3.3427   -0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    2.0635    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234    4.1788    0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229    3.2813    2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897   -2.0856   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -0.5919   -1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564    1.9765   -2.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    1.8079    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468   -0.5455   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  1  0  0  0  0
  4 38  1  0  0  0  0
  5 20  2  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
  9 19  2  0  0  0  0
 10 18  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02347

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N2O7P/c1-11(2,3)8-6(4-7(12)10(14)15)9(13-20-8)19-5-21(16,17)18/h7H,4-5,12H2,1-3H3,(H,14,15)(H2,16,17,18)/t7-/m0/s1

> <INCHI_KEY>
AGSOOCUNMTYPSE-ZETCQYMHSA-N

> <FORMULA>
C11H19N2O7P

> <MOLECULAR_WEIGHT>
322.2515

> <EXACT_MASS>
322.092987484

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2147752778313512

> <JCHEM_AVERAGE_POLARIZABILITY>
29.48685238704683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[5-tert-butyl-3-(phosphonomethoxy)-1,2-oxazol-4-yl]propanoic acid

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-1.096543013225676

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.24276739579218

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2713848242041614

> <JCHEM_PKA_STRONGEST_BASIC>
9.15228687889547

> <JCHEM_POLAR_SURFACE_AREA>
156.11

> <JCHEM_REFRACTIVITY>
72.4551

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e-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-Amino-3-(5-Tert-Butyl-3-(Phosphonomethoxy)-4-Isoxazolyl)Propionic Acid (DB02347)

Structure for 2-Amino-3-(5-Tert-Butyl-3-(Phosphonomethoxy)-4-Isoxazolyl)Propionic Acid (DB02347)