3D structure for {3-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Amino]-2-Methyl-Propyl}-Phosphonic Acid (DB03433)

5496700
  -OEChem-10051720153D

44 44  0     1  0  0  0  0  0999 V2000
    5.6708    0.1175    0.1864 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231    3.6417   -0.2552 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473    0.0969   -0.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077    2.0512   -0.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307   -3.2183   -1.2433 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6233    0.8881   -0.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4640    1.2061    1.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1749   -1.2235    0.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8815    4.0459    1.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104    3.7430   -0.1905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722    4.4335   -1.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688   -0.7400   -0.1012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901   -1.9662    0.9166 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777   -0.2650   -0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974   -0.5513   -0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584   -1.0456   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -0.4110    0.1300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5121   -0.1858    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558   -2.3598   -0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146   -1.8570    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    1.2346    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -2.7689    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6634   -0.6922    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051   -4.1737   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744    0.7918   -1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451   -0.8152   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043    0.4979   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -1.0892   -1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734    0.1845    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446   -0.2385    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -1.9107    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050   -2.3953   -0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057   -2.4040    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420    1.3788    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991    1.5606    1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026   -0.0740    1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692   -4.8837    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363   -4.3290    0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0119   -4.3968   -1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395   -4.0970   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5840    0.9529   -0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1886    1.3505    2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927    4.9935    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889    4.6281   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  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
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 19  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  0  0  0  0
  9 43  1  0  0  0  0
 10 44  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 22  2  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 22  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03433

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](CNCC1=C(O)C(C)=NC=C1COP(O)(O)=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O9P2/c1-7(22-24(18,19)20)3-12-5-10-9(6-21-23(15,16)17)4-13-8(2)11(10)14/h4,7,12,14H,3,5-6H2,1-2H3,(H2,15,16,17)(H2,18,19,20)/t7-/m1/s1

> <INCHI_KEY>
JMZWWHLIKAYMPJ-SSDOTTSWSA-N

> <FORMULA>
C11H20N2O9P2

> <MOLECULAR_WEIGHT>
386.232

> <EXACT_MASS>
386.064403272

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.7848477175968283

> <JCHEM_AVERAGE_POLARIZABILITY>
33.55114456784119

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]propan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-4.097411823518242

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.932991330686272

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3020657506722184

> <JCHEM_PKA_STRONGEST_BASIC>
9.53481117218205

> <JCHEM_POLAR_SURFACE_AREA>
178.67

> <JCHEM_REFRACTIVITY>
82.9943

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e+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-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Amino]-2-Methyl-Propyl}-Phosphonic Acid (DB03433)

Structure for {3-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Amino]-2-Methyl-Propyl}-Phosphonic Acid (DB03433)