3D structure for {[(2,2-Dihydroxy-Ethyl)-(2,3,4,5-Tetrahydroxy-6-Phosphonooxy-Hexyl)-Amino]-Methyl}-Phosphonic Acid (DB02433)

5289106
  -OEChem-10051719553D

48 47  0     1  0  0  0  0  0999 V2000
    0.7566   -2.3754   -0.7803 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4776   -0.8582    0.2692 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311    3.3975    0.2477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    2.3779   -2.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    2.0844   -1.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898    1.1111    2.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0540   -0.1340    0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386   -3.9893   -0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   -2.1371    0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032   -0.0910    1.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323   -0.3967    2.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415   -1.7314   -1.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3667   -0.3705    1.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1061   -0.0328   -0.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4077   -2.3453    0.0806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091   -0.4690   -0.3254 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.7788    1.9953   -0.0098 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7288    1.7342   -1.1998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6609    1.4775   -0.2416 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8800    0.2338   -1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035    1.7552    0.9497 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4655   -1.9154   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448    0.0468   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0356    1.2717    0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213   -0.6394    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    1.5301    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6871    2.2317   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353    0.3983   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039   -0.0180   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    0.1021   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545    2.8326    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994   -2.4835    0.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765   -2.1882   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187    1.1124    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4385   -0.0673   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376    1.5070    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793    1.7706   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    3.6935    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    1.9288   -2.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652   -1.7143    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    3.0464   -1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288    1.6280    2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   -4.4965   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804   -2.3090    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851   -0.7423    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -1.1104    2.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2621   -0.7510    1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9544   -0.3344   -1.3608 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 12  2  0  0  0  0
  1 22  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  1  0  0  0  0
  3 38  1  0  0  0  0
  4 18  1  0  0  0  0
  4 39  1  0  0  0  0
  5 19  1  0  0  0  0
  5 41  1  0  0  0  0
  6 21  1  0  0  0  0
  6 42  1  0  0  0  0
  7 24  1  0  0  0  0
  8 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 25  1  0  0  0  0
 10 45  1  0  0  0  0
 11 25  1  0  0  0  0
 11 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02433

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H23NO13P2/c11-5(1-10(2-7(13)14)4-24(17,18)19)8(15)9(16)6(12)3-23-25(20,21)22/h5-9,11-16H,1-4H2,(H2,17,18,19)(H2,20,21,22)/t5-,6-,8-,9-/m1/s1

> <INCHI_KEY>
ATILYNKCRYHYEP-SQEXRHODSA-N

> <FORMULA>
C9H23NO13P2

> <MOLECULAR_WEIGHT>
415.2253

> <EXACT_MASS>
415.064462851

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.7031282156891905

> <JCHEM_AVERAGE_POLARIZABILITY>
33.93863809950066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-7.002513330071675

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.494183852398998

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7957312682973527

> <JCHEM_PKA_STRONGEST_BASIC>
6.708178025531516

> <JCHEM_POLAR_SURFACE_AREA>
248.90999999999997

> <JCHEM_REFRACTIVITY>
78.9022

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e+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 {[(2,2-Dihydroxy-Ethyl)-(2,3,4,5-Tetrahydroxy-6-Phosphonooxy-Hexyl)-Amino]-Methyl}-Phosphonic Acid (DB02433)

Structure for {[(2,2-Dihydroxy-Ethyl)-(2,3,4,5-Tetrahydroxy-6-Phosphonooxy-Hexyl)-Amino]-Methyl}-Phosphonic Acid (DB02433)