3D structure for Sulfamic Acid 2,3-O-(1-Methylethylidene)-4,5-O-Sulfonyl-Beta-Fructopyranose Ester (DB02894)

445393
  -OEChem-10051720043D

37 39  0     1  0  0  0  0  0999 V2000
    3.0091   -1.9084   -0.3180 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3786   -1.8371   -0.1752 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9825    2.5727   -0.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715    1.9899   -0.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    0.5597    1.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0729   -0.8353   -1.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729   -1.0894    1.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516   -0.6310    0.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306   -1.9136   -0.9121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557   -3.1302   -0.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252   -1.4810   -1.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476   -3.0865   -0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5644   -1.8190    1.0632 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    1.2052   -0.7299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4549    0.8088    0.0477 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0467    0.4134   -0.4111 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1624    0.0225    1.0710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3453    3.0834   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -0.4093    1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262   -0.3504   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    3.9457   -1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851    3.8901    1.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6016    1.2007   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    0.9691   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777    0.8571    1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5063   -1.3915    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403   -0.5222    2.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -1.2524   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757   -0.0854   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055    3.3555   -2.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410    4.3441   -1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0245    4.7759   -1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148    4.7315    1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928    4.2676    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954    3.2684    1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2548   -2.1050    2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1906   -1.0041    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 20  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  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 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02894

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@]3([H])[C@]1([H])OS(=O)(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO10S2/c1-8(2)17-7-6-5(18-22(13,14)19-6)3-15-9(7,20-8)4-16-21(10,11)12/h5-7H,3-4H2,1-2H3,(H2,10,11,12)/t5-,6-,7+,9+/m1/s1

> <INCHI_KEY>
GGOAQSGCBDRTHT-JAKMQLQISA-N

> <FORMULA>
C9H15NO10S2

> <MOLECULAR_WEIGHT>
361.346

> <EXACT_MASS>
361.013737085

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.182885337660457e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
30.880492514636984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2S,6R,9S)-11,11-dimethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4lambda6-thiatricyclo[7.3.0.0^{2,6}]dodecan-9-yl]methyl sulfamate

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.6239413220000003

> <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>
11.087057923717964

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9677985226908015

> <JCHEM_POLAR_SURFACE_AREA>
149.68

> <JCHEM_REFRACTIVITY>
66.30780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+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 Sulfamic Acid 2,3-O-(1-Methylethylidene)-4,5-O-Sulfonyl-Beta-Fructopyranose Ester (DB02894)

Structure for Sulfamic Acid 2,3-O-(1-Methylethylidene)-4,5-O-Sulfonyl-Beta-Fructopyranose Ester (DB02894)