3D structure for 2-(acetylamino)-2-deoxy-4-O-beta-D-galactopyranosyl-alpha-D-glucopyranose (DB03618)

656944
  -OEChem-12211921123D

51 52  0     1  0  0  0  0  0999 V2000
    0.7424    1.0145    0.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4310    1.9550   -0.9011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673   -0.8074   -0.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -1.4574    0.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2884    2.2304    1.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    0.3227    1.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9869   -2.0295    0.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6285    1.7386    1.1294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822    4.2849   -1.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953   -2.7726   -2.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8518   -1.9397   -0.9550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6114   -1.0984    0.8265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    0.8176   -0.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3413   -0.1633    0.7212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7222   -0.2504    0.0662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1590    2.1557   -0.2752 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8963    0.5768   -0.0005 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1203    0.8220    0.8849 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3777    0.2350    0.2444 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1555   -1.2201   -0.1694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3225    1.1452   -0.1308 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8963   -1.3257   -1.0368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3557    3.0821   -1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5727   -2.7660   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6027   -1.8721    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3666   -2.6781    1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    0.3799   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018    0.1147    1.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5988   -0.7100   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3139    2.6802    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    1.1676   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    0.4068    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    0.8285   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0359   -1.6021   -0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2625    1.0789   -0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -0.7363   -1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012    2.6393   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178    3.3278   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5326   -1.0830    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -3.3778   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3888   -3.2148   -1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6458   -1.7261   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4636    2.5806    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5533    1.2577    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -1.8090    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218    1.4020    1.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452    4.0552   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -3.6987   -2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171   -3.1684    0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7109   -3.4392    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7407   -2.0251    2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  1  0  0  0  0
  4 42  1  0  0  0  0
  5 18  1  0  0  0  0
  5 43  1  0  0  0  0
  6 19  1  0  0  0  0
  6 44  1  0  0  0  0
  7 20  1  0  0  0  0
  7 45  1  0  0  0  0
  8 21  1  0  0  0  0
  8 46  1  0  0  0  0
  9 23  1  0  0  0  0
  9 47  1  0  0  0  0
 10 24  1  0  0  0  0
 10 48  1  0  0  0  0
 11 25  2  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 21  1  0  0  0  0
 15 29  1  0  0  0  0
 16 23  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03618

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13+,14+/m1/s1

> <INCHI_KEY>
KFEUJDWYNGMDBV-RCBHQUQDSA-N

> <FORMULA>
C14H25NO11

> <MOLECULAR_WEIGHT>
383.3484

> <EXACT_MASS>
383.142760647

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.029168566187324663

> <JCHEM_AVERAGE_POLARIZABILITY>
35.80182846493041

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide

> <ALOGPS_LOGP>
-2.80

> <JCHEM_LOGP>
-4.991410057333334

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.231138627153626

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.501288100055472

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565282729

> <JCHEM_POLAR_SURFACE_AREA>
198.39999999999998

> <JCHEM_REFRACTIVITY>
79.438

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide

> <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-(acetylamino)-2-deoxy-4-O-beta-D-galactopyranosyl-alpha-D-glucopyranose (DB03618)

Structure for 2-(acetylamino)-2-deoxy-4-O-beta-D-galactopyranosyl-alpha-D-glucopyranose (DB03618)