3D structure for 3'-beta-Sialyl-beta-lactose (DB03296)

448469
  -OEChem-03311913273D

82 84  0     1  0  0  0  0  0999 V2000
    1.2608   -2.1356    0.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763   -0.2866    0.0577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371   -1.6728   -0.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311    0.1773    1.0136 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6084   -1.0694    2.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123    0.3839    1.2966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9427   -3.7833    0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6151    2.4157   -0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739    2.4624    0.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1674   -1.5983    0.7003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764   -3.8435   -0.2672 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6418    1.0420   -2.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6888   -0.2808    1.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327   -3.0686   -2.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -2.1858   -1.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8480    2.3209    1.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5518    4.1970   -0.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8722    3.1055   -3.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897    2.6532    1.8886 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8869    0.8970    0.3642 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144   -1.6355    0.4667 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1890   -1.6900    0.1059 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6267    0.3349    0.7955 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5953    0.3491   -0.3440 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8381   -1.0912    1.3138 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5006   -1.7537    1.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -0.8339    0.9381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5387   -2.8884   -0.5044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0244   -0.4924    0.1381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7817   -2.4092   -1.2621 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2281    1.7712   -0.7623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1338    0.5362    0.3375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2926   -0.2072    1.0050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3437    2.0555    0.3935 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8765   -2.5501   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615    1.8101   -1.8635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6324    0.3012    0.4766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5981   -3.5656   -1.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7191    1.8273    0.5318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2823    2.8103   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485    3.2101   -2.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4588    2.0117    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7810    2.3693    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293   -1.0918   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2539    0.9261    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0214   -0.1566   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917   -1.6849    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -1.2714    2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553   -2.7964    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217   -1.3375    1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310   -3.4494   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773    0.1883   -0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4859   -1.7425   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1318    2.2780   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1058    0.2424   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408   -0.1242    2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3005    2.4121    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711    0.4409   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    1.3482   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7494   -0.0328   -0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9471   -4.3267   -2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333   -4.0250   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6302    2.1331    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7319   -1.9905    2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    0.8525    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6574   -3.3613    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167    2.5327   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783    2.6214   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123    3.4065    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    3.8530   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408    3.6745   -2.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2007   -1.7018   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080   -4.4562   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498    1.0530   -3.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5266    0.0597    0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9405   -3.8219   -3.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3257    3.1661    1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1066    3.3485    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6859    2.4125   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5281    1.6186    0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671    4.6574   -0.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946    4.0080   -3.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 29  1  0  0  0  0
  4 32  1  0  0  0  0
  5 25  1  0  0  0  0
  5 64  1  0  0  0  0
  6 27  1  0  0  0  0
  6 65  1  0  0  0  0
  7 28  1  0  0  0  0
  7 66  1  0  0  0  0
  8 34  1  0  0  0  0
  8 39  1  0  0  0  0
  9 31  1  0  0  0  0
  9 69  1  0  0  0  0
 10 33  1  0  0  0  0
 10 72  1  0  0  0  0
 11 35  1  0  0  0  0
 11 73  1  0  0  0  0
 12 36  1  0  0  0  0
 12 74  1  0  0  0  0
 13 37  1  0  0  0  0
 13 75  1  0  0  0  0
 14 38  1  0  0  0  0
 14 76  1  0  0  0  0
 15 35  2  0  0  0  0
 16 39  1  0  0  0  0
 16 77  1  0  0  0  0
 17 40  1  0  0  0  0
 17 81  1  0  0  0  0
 18 41  1  0  0  0  0
 18 82  1  0  0  0  0
 19 42  2  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 20 58  1  0  0  0  0
 21 26  1  0  0  0  0
 21 35  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 31  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 38  1  0  0  0  0
 30 53  1  0  0  0  0
 31 36  1  0  0  0  0
 31 54  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 55  1  0  0  0  0
 33 37  1  0  0  0  0
 33 56  1  0  0  0  0
 34 40  1  0  0  0  0
 34 57  1  0  0  0  0
 36 41  1  0  0  0  0
 36 59  1  0  0  0  0
 37 39  1  0  0  0  0
 37 60  1  0  0  0  0
 38 61  1  0  0  0  0
 38 62  1  0  0  0  0
 39 63  1  0  0  0  0
 40 67  1  0  0  0  0
 40 68  1  0  0  0  0
 41 70  1  0  0  0  0
 41 71  1  0  0  0  0
 42 43  1  0  0  0  0
 43 78  1  0  0  0  0
 43 79  1  0  0  0  0
 43 80  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03296

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)(O[C@@]1([H])[C@H](O)[C@H](O)CO)C(O)=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H39NO19/c1-6(28)24-11-7(29)2-23(22(37)38,42-18(11)12(31)8(30)3-25)43-19-13(32)9(4-26)40-21(16(19)35)41-17-10(5-27)39-20(36)15(34)14(17)33/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/t7-,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20-,21-,23-/m0/s1

> <INCHI_KEY>
CILYIEBUXJIHCO-LPTWSRJFSA-N

> <FORMULA>
C23H39NO19

> <MOLECULAR_WEIGHT>
633.5511

> <EXACT_MASS>
633.211628071

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
58.74661882942627

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.69

> <JCHEM_LOGP>
-7.105608810333331

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.241832521904279

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.837864781337939

> <JCHEM_PKA_STRONGEST_BASIC>
-3.632612950722255

> <JCHEM_POLAR_SURFACE_AREA>
335.08

> <JCHEM_REFRACTIVITY>
128.60799999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <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 3'-beta-Sialyl-beta-lactose (DB03296)

Structure for 3'-beta-Sialyl-beta-lactose (DB03296)