3D structure for octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-beta-D-galactopyranoside (DB07341)

46937064
  -OEChem-10051721003D

68 69  0     1  0  0  0  0  0999 V2000
    2.3710    0.7457   -0.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -2.7584    0.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406    2.0788    0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007   -0.8330    0.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -2.9529    1.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5169    4.8540    0.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549    4.9452    0.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4892   -5.4928   -0.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774   -0.5679    0.2280 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076   -0.5778    0.2332 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7873   -1.2264   -0.3149 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8185   -2.7320   -0.0097 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2719   -1.3782   -0.1986 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5153   -3.3906   -0.4844 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6607    1.5844    0.6240 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5644    2.7300    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888    3.7263   -0.0611 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4525    4.1830   -0.6486 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6225    2.9570   -1.0536 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4547   -4.8740   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    3.3245   -1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768   -1.2190   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817   -0.5905    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890   -0.9788   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7897   -0.3086    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1310   -0.6820   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3370   -0.0709    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6500   -0.5340   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8535    0.0390    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791   -0.5653    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -1.0862   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752   -3.1969   -0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658   -1.2875   -1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114   -3.2699   -1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658    1.0458    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    3.2539    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310    2.3496    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871    3.2556   -0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294    4.8454   -1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428    2.4063   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4158   -5.3611   -0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643   -5.0360    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8132   -0.9633   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    0.4205   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652   -2.6847    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065    4.0316   -2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    2.4247   -1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881    3.7537   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -2.3111   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235   -0.8722   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021   -0.8968    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652    0.5005    0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547    4.5278    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    5.3877   -0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117   -2.0681   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5527   -0.6852   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708   -6.4364   -0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8089   -0.5888    1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670    0.7809    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1316   -0.3635   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2300   -1.7748   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2709    1.0230    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3179   -0.3605    1.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6851   -0.2253   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7079   -1.6286   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8433    1.1334    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7808   -0.3032    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8654   -0.2804    1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  1  0  0  0  0
  5 45  1  0  0  0  0
  6 17  1  0  0  0  0
  6 53  1  0  0  0  0
  7 18  1  0  0  0  0
  7 54  1  0  0  0  0
  8 20  1  0  0  0  0
  8 57  1  0  0  0  0
  9 11  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 20  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 27  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 28  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 29  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07341

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H39NO8/c1-3-4-5-6-7-8-9-26-20-19(16(21)18(25)14(11-22)28-20)29-15-10-13(23)17(24)12(2)27-15/h12-20,22-25H,3-11,21H2,1-2H3/t12-,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1

> <INCHI_KEY>
GHTLMVRROQXELT-HTYYFBMYSA-N

> <FORMULA>
C20H39NO8

> <MOLECULAR_WEIGHT>
421.5256

> <EXACT_MASS>
421.267567229

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9804502203011816

> <JCHEM_AVERAGE_POLARIZABILITY>
46.83608987812494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,6S)-6-{[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]oxy}-2-methyloxane-3,4-diol

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.882591547666666

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.57875162960854

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.962976550077189

> <JCHEM_PKA_STRONGEST_BASIC>
8.700317778417814

> <JCHEM_POLAR_SURFACE_AREA>
143.86

> <JCHEM_REFRACTIVITY>
103.96860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e+00 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 octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-beta-D-galactopyranoside (DB07341)

Structure for octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-beta-D-galactopyranoside (DB07341)