3D structure for D-Gluco-2,5-Anhydro-1-Deoxy-1-Phosphonohexitol-6-Phosphate (DB02393)

444761
  -OEChem-10051719543D

32 32  0     1  0  0  0  0  0999 V2000
   -2.8617    1.6853    0.1320 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082    1.0936   -0.0032 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191   -0.2616    0.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430   -1.7324   -2.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6374   -3.3792    1.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896    0.3784    0.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9973    1.0926    1.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876    2.5570   -0.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198    2.3730    0.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1596    1.2684   -1.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6014   -0.0981    0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328    2.3476    0.7034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -0.8208    0.0223 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2441   -2.0696   -0.7229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1117   -2.5695    0.1517 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4839   -1.2898    0.7388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3773    0.2372   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -0.8122   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3563   -1.1060    0.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649   -2.7835   -0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257   -3.1684   -0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095   -1.3905    1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2614   -0.1813   -1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    0.6033   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867   -0.5944   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055   -1.5762    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173   -2.5520   -2.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1094   -3.6447    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169    1.6846    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483    3.4287   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922    1.7481   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5291    0.1075   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6 18  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02393

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)[C@]([H])(O)[C@]([H])(CP(O)(O)=O)O[C@]1([H])COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O10P2/c7-5-3(1-15-18(12,13)14)16-4(6(5)8)2-17(9,10)11/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6-/m1/s1

> <INCHI_KEY>
YBOWGOLYQKBCFB-JGWLITMVSA-N

> <FORMULA>
C6H14O10P2

> <MOLECULAR_WEIGHT>
308.1169

> <EXACT_MASS>
308.006219692

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.017977285417525

> <JCHEM_AVERAGE_POLARIZABILITY>
23.568756543131958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S,5R)-3,4-dihydroxy-5-(phosphonomethyl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.64

> <JCHEM_LOGP>
-3.529336245333333

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8765468082639631

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1191532700906521

> <JCHEM_PKA_STRONGEST_BASIC>
-3.62567116003957

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
54.8069

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for D-Gluco-2,5-Anhydro-1-Deoxy-1-Phosphonohexitol-6-Phosphate (DB02393)

Structure for D-Gluco-2,5-Anhydro-1-Deoxy-1-Phosphonohexitol-6-Phosphate (DB02393)