3D structure for 1-Deoxy-6-O-Phosphono-1-[(Phosphonomethyl)Amino]-L-Threo-Hexitol (DB02992)

447811
  -OEChem-10051720063D

40 39  0     1  0  0  0  0  0999 V2000
    3.4153   -1.2596   -0.1848 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    3.2253    0.1842 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004   -1.1764   -1.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617   -0.8808    1.3632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740   -3.2355    0.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6358    1.1327   -0.5686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969    1.9539    0.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730    0.2593   -0.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956   -1.1297    0.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022   -1.9259   -1.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    3.2602   -1.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799    4.4980    0.4037 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094    3.1883    1.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062   -2.0800   -0.0633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676   -1.1688   -0.6163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0892   -0.3002    0.6234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3898   -2.6259   -0.2690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4769    1.1504    0.2625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1337   -2.6969    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694    1.9140   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812   -2.1024    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469   -0.7151   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209   -0.2679    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453   -3.1959   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424    1.6863    1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3218   -2.2344    1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838   -3.7522    0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317    1.4635   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278    2.9256   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982   -2.5815   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6641   -1.6948   -2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034   -0.3344    2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0117   -1.5599    1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -3.1237    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221   -4.1558    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3265    0.6387   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730    0.8993   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243   -0.7401    0.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    3.8979   -1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120    5.3969    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 17  1  0  0  0  0
  5 35  1  0  0  0  0
  6 18  1  0  0  0  0
  6 36  1  0  0  0  0
  7 20  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02992

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](O)(CNCP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H19NO11P2/c9-4(1-8-3-20(13,14)15)6(11)7(12)5(10)2-19-21(16,17)18/h4-12H,1-3H2,(H2,13,14,15)(H2,16,17,18)/t4-,5-,6-,7-/m1/s1

> <INCHI_KEY>
YAEYOLVKVWEHNB-DBRKOABJSA-N

> <FORMULA>
C7H19NO11P2

> <MOLECULAR_WEIGHT>
355.1734

> <EXACT_MASS>
355.043333479

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4381285592745514

> <JCHEM_AVERAGE_POLARIZABILITY>
28.778422537566417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-[(phosphonomethyl)amino]hexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-6.088716999854408

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4956445407798418

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5793211072733478

> <JCHEM_PKA_STRONGEST_BASIC>
8.634621879777736

> <JCHEM_POLAR_SURFACE_AREA>
217.23999999999995

> <JCHEM_REFRACTIVITY>
66.2853

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e+01 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 1-Deoxy-6-O-Phosphono-1-[(Phosphonomethyl)Amino]-L-Threo-Hexitol (DB02992)

Structure for 1-Deoxy-6-O-Phosphono-1-[(Phosphonomethyl)Amino]-L-Threo-Hexitol (DB02992)