3D structure for 3-(HYDROXY-PHENYL-PHOSPHINOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER (DB08618)

644013
  -OEChem-10051721243D

45 47  0     1  0  0  0  0  0999 V2000
   -1.7157    1.3444   -1.0789 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3091    1.3026   -0.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4246    1.5080    1.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    2.1584   -0.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647    2.8867   -0.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    1.0309   -2.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.2839   -0.6287 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.4584   -1.0731    0.7865 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5953   -1.8399   -1.2117 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5539    0.1835    0.8473 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6813   -2.3424    1.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015   -2.8456   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -0.6552   -1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    0.0405   -0.0471 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9822   -2.1659   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655    1.3997    0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537    0.3841   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856    2.6281    1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5873   -0.6357   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281    0.6367    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4884   -1.3966   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -0.1244    1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6592   -1.1410    1.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3352   -0.9489    1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593   -2.3084   -2.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    0.3508    1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991   -2.1584    1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -3.1013    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930   -3.8477   -0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096   -2.9202   -0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0370    0.0679   -2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -1.0321   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4076   -0.5834    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096   -2.2947   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -3.1595   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680   -1.7112   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    3.5632    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315    2.5649    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0855    2.5995    1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894    3.5965   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4611   -0.8442   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    1.4258    1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565   -2.1885   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618    0.0742    3.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3605   -1.7337    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  2  0  0  0  0
  5 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08618

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@@]([H])(N1C)[C@@]([H])(C(=O)OC)[C@]([H])(C2)O[P@](O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22NO5P/c1-17-11-8-9-13(17)15(16(18)21-2)14(10-11)22-23(19,20)12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3,(H,19,20)/t11-,13+,14-,15+/m0/s1

> <INCHI_KEY>
WJTKWTJTOSZMKO-PMOUVXMZSA-N

> <FORMULA>
C16H22NO5P

> <MOLECULAR_WEIGHT>
339.3233

> <EXACT_MASS>
339.123559331

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01672313011412918

> <JCHEM_AVERAGE_POLARIZABILITY>
33.79997008896041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(1R,2R,3S,5S)-2-(methoxycarbonyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy}(phenyl)phosphinic acid

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
-0.33149357049476397

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.122748320949816

> <JCHEM_PKA_STRONGEST_BASIC>
8.769016592909244

> <JCHEM_POLAR_SURFACE_AREA>
76.07000000000001

> <JCHEM_REFRACTIVITY>
84.8058

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.49e+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 3-(HYDROXY-PHENYL-PHOSPHINOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER (DB08618)

Structure for 3-(HYDROXY-PHENYL-PHOSPHINOYLOXY)-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER (DB08618)