3D structure for ORTHONITROPHENYL-BETA-D-FUCOPYRANOSIDE (DB08297)

150889
  -OEChem-10051721183D

35 36  0     1  0  0  0  0  0999 V2000
    0.8063    0.1911    0.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3904   -0.5544   -0.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882   -0.2915   -1.1234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021    1.6788    0.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026   -1.6446   -2.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9970    2.5804   -0.8350 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0709    1.7601   -1.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677    1.6423   -0.8995 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2925   -0.6288   -0.2772 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2306    0.3307    0.9117 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9980   -0.5823   -1.0884 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9625    0.0616    1.7294 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7808   -0.7534   -0.1766 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7995    1.0410    2.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910   -0.6664   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816    0.4033   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112   -1.8745    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998    0.2644    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -2.0136    0.9572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238   -0.9441    1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700   -1.6499    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309    0.2293    1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358    0.3522   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9873   -0.9568    2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775   -1.7731    0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644    1.0127    3.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6603    2.0669    2.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    0.7928    3.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794   -0.9114   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404    1.8366    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585   -1.6066   -2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -2.7267    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4228    1.0739    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842   -2.9560    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9727   -1.0534    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  0  0  0  0
  5 11  1  0  0  0  0
  5 31  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <DATABASE_ID>
DB08297

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C)O[C@@]([H])(OC2=CC=CC=C2[N+]([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-5-3-2-4-7(8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12+/m1/s1

> <INCHI_KEY>
SWRPIVXPHLYETN-BVWHHUJWSA-N

> <FORMULA>
C12H15NO7

> <MOLECULAR_WEIGHT>
285.25

> <EXACT_MASS>
285.084851839

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.864254272238688e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
26.148759428514442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6S)-2-methyl-6-(2-nitrophenoxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
0.38850655700000036

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.268584841007511

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.213371586481829

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003984717463

> <JCHEM_POLAR_SURFACE_AREA>
122.29000000000002

> <JCHEM_REFRACTIVITY>
64.9601

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+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 ORTHONITROPHENYL-BETA-D-FUCOPYRANOSIDE (DB08297)

Structure for ORTHONITROPHENYL-BETA-D-FUCOPYRANOSIDE (DB08297)