3D structure for 4-O-(4,6-Dideoxy-4-{[4,5,6-Trihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}-Beta-D-Lyxo-Hexopyranosyl)-Alpha-D-Erythro-Hexopyranose (DB02889)

449164
  -OEChem-10051720043D

66 68  0     1  0  0  0  0  0999 V2000
   -0.7412    0.4452    0.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885    0.6233   -0.9987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082    3.9095   -0.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464   -2.2157    0.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4355    1.0404   -2.5178 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793    1.9425    0.1921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8117    1.8824    0.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1393   -0.8992    2.4847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1369    0.1756    0.7055 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6908    0.0900    0.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2982   -2.1198   -0.6739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898   -3.5694   -0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0150   -3.4256   -0.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0222    0.8879   -0.8875 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    1.8488   -0.0837 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4183    2.7418   -1.0203 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3861    1.0635    0.9234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8223    2.0244   -1.5588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5912    1.3356   -0.4295 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8466    0.0362   -0.0256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4533   -0.0397    0.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7310    0.8909    0.9077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8691    0.5401   -0.0175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4693   -1.5530   -0.2495 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7856    0.0307    1.6169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7987   -0.2774    0.8772 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6611   -0.7575    0.6248 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6336   -0.9634   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521    1.8967    2.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020   -1.3175   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7021   -1.7737    0.5749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0877   -2.1780   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366   -2.3157   -1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    2.5250    0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352    3.0866   -1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    0.2471    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861    2.7279   -2.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0005    2.0926    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302   -0.6442    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6267    1.4067   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449    0.1406    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186    1.3517    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2538    0.6072   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056   -1.7684   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4283    0.6708    2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5242   -0.0998    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1444   -1.5776    1.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -1.4293   -1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    2.7700    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152    2.2467    2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841    1.2966    2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2689   -2.3248    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    4.3859   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069   -2.0429    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679   -1.7716   -0.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844    0.3603   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5298   -1.8690   -1.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -2.6893   -2.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045    2.4527    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4769    1.8597    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6082   -0.3884    3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7045   -0.3623    1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258    0.3873    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1850   -1.3773   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338   -3.9310    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567   -3.2079   -0.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  1  0  0  0  0
  3 53  1  0  0  0  0
  4 24  1  0  0  0  0
  4 31  1  0  0  0  0
  5 18  1  0  0  0  0
  5 56  1  0  0  0  0
  6 22  1  0  0  0  0
  6 59  1  0  0  0  0
  7 23  1  0  0  0  0
  7 60  1  0  0  0  0
  8 25  1  0  0  0  0
  8 61  1  0  0  0  0
  9 26  1  0  0  0  0
  9 62  1  0  0  0  0
 10 27  1  0  0  0  0
 10 63  1  0  0  0  0
 11 31  1  0  0  0  0
 11 64  1  0  0  0  0
 12 32  1  0  0  0  0
 12 65  1  0  0  0  0
 13 33  1  0  0  0  0
 13 66  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 29  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 28  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  1  0  0  0  0
 22 42  1  0  0  0  0
 23 26  1  0  0  0  0
 23 43  1  0  0  0  0
 24 32  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 31  1  0  0  0  0
 26 46  1  0  0  0  0
 27 30  1  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 33  1  0  0  0  0
 31 52  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02889

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C)O[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])N[C@@]1([H])C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C19H33NO13/c1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27/h2,5,7-30H,3-4H2,1H3/t5-,7+,8-,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19-/m1/s1

> <INCHI_KEY>
SNMISNLUIRCRQE-SFSRYZOZSA-N

> <FORMULA>
C19H33NO13

> <MOLECULAR_WEIGHT>
483.4642

> <EXACT_MASS>
483.195190147

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5181071282118046

> <JCHEM_AVERAGE_POLARIZABILITY>
46.67483990958738

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol

> <ALOGPS_LOGP>
-2.71

> <JCHEM_LOGP>
-5.8437232109999995

> <ALOGPS_LOGS>
-0.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.21006137836434

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.260042737070407

> <JCHEM_PKA_STRONGEST_BASIC>
7.031590876811501

> <JCHEM_POLAR_SURFACE_AREA>
242.01999999999992

> <JCHEM_REFRACTIVITY>
105.18909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+02 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 4-O-(4,6-Dideoxy-4-{[4,5,6-Trihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}-Beta-D-Lyxo-Hexopyranosyl)-Alpha-D-Erythro-Hexopyranose (DB02889)

Structure for 4-O-(4,6-Dideoxy-4-{[4,5,6-Trihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}-Beta-D-Lyxo-Hexopyranosyl)-Alpha-D-Erythro-Hexopyranose (DB02889)