ContaminantDB: Showing structure for CHEM035384: O-6-Deoxy-alpha-L-galactopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-hex-1-enitol

22833589
  -OEChem-09032120223D

68 70  0     1  0  0  0  0  0999 V2000
    1.6230   -1.1507   -0.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -2.0443   -0.3277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619   -0.0880    0.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767    1.0658    0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -4.0421   -0.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397   -4.5428    0.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920   -2.0484    1.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7681   -0.3688    0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797    2.1140    0.6663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410    3.1031    1.7630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2876   -3.0445   -1.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746    0.9547    0.9848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473    0.2830    3.8815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627    4.3433   -2.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826    2.1964   -1.5391 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -1.9742   -0.1626 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5865   -3.2786   -0.9551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7774   -1.2131   -0.4997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7041   -4.0864   -0.8148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9078   -3.2056   -1.1672 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0098   -0.3251    0.5981 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4470   -0.6481    1.0188 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4390   -0.1955   -0.0523 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2019    1.2716   -0.4253 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7264    1.5034   -0.7788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0386    0.6755    0.1231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2342   -3.9297   -0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192    0.7149    1.3778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4988    1.8097    2.3730 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4138    2.9736   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    2.0557   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152    3.1187    0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243    1.4705    3.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371    3.3316   -2.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649    3.2007   -3.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337   -2.2388    0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705   -3.0596   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356   -0.8476   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693   -4.9759   -1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444   -2.8653   -2.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -0.5007    1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771   -0.1422    1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369   -0.8326   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    1.5516   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677    0.9382   -1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280    0.2531   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839   -4.2335    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3033   -4.8146   -1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9204   -0.2633    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135    1.9243    3.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883   -3.4832   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686    3.1061   -1.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    3.5766   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371    3.3763   -1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447   -5.0614    0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5202   -2.2117    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745   -0.0696   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5073    1.9147    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548    4.1418    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    1.3538    2.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892    2.2750    3.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2058   -2.2601   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5529    0.2121    0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556    1.3493   -1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3034   -0.4690    3.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    2.5013   -3.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2948    2.8445   -4.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843    4.1780   -3.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 26  1  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5 17  1  0  0  0  0
  5 51  1  0  0  0  0
  6 19  1  0  0  0  0
  6 55  1  0  0  0  0
  7 22  1  0  0  0  0
  7 56  1  0  0  0  0
  8 23  1  0  0  0  0
  8 57  1  0  0  0  0
  9 24  1  0  0  0  0
  9 58  1  0  0  0  0
 10 29  1  0  0  0  0
 10 32  1  0  0  0  0
 11 27  1  0  0  0  0
 11 62  1  0  0  0  0
 12 28  1  0  0  0  0
 12 63  1  0  0  0  0
 13 33  1  0  0  0  0
 13 65  1  0  0  0  0
 14 34  2  0  0  0  0
 15 31  1  0  0  0  0
 15 34  1  0  0  0  0
 15 64  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 27  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 30  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  1  0  0  0  0
 26 31  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 33  1  0  0  0  0
 29 50  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 32  2  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 34 35  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22833589

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
22
9
52
12
23
34
27
62
50
57
14
35
59
55
33
21
53
38
60
11
25
24
48
42
32
28
37
58
7
40
18
36
56
31
51
44
63
54
29
39
13
16
19
26
4
61
46
30
49
10
8
20
3
41
5
6
43
2
45
15
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.56
10 -0.36
11 -0.68
12 -0.68
13 -0.68
14 -0.57
15 -0.54
16 0.28
17 0.28
18 0.56
19 0.28
2 -0.56
20 0.28
21 0.56
22 0.28
23 0.28
24 0.28
25 0.28
26 0.42
27 0.28
28 0.28
29 0.28
3 -0.56
31 -0.03
32 -0.07
33 0.28
34 0.57
35 0.06
4 -0.56
5 -0.68
51 0.4
55 0.4
56 0.4
57 0.4
58 0.4
59 0.15
6 -0.68
62 0.4
63 0.4
64 0.37
65 0.4
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
26
1 1 acceptor
1 10 acceptor
1 11 acceptor
1 11 donor
1 12 acceptor
1 12 donor
1 13 acceptor
1 13 donor
1 14 acceptor
1 15 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 10 26 28 29 31 32 rings
6 2 16 17 18 19 20 rings
6 4 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
13

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
015C69B500000001

> <PUBCHEM_MMFF94_ENERGY>
107.7709

> <PUBCHEM_FEATURE_SELFOVERLAP>
132.111

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18053132569310307556
1100329 8 17983305008566127771
11227688 84 16470088468744235847
11578080 2 14526436657870467953
11582403 64 16738587150345285445
12156800 1 16190366576521947417
12160290 23 18128229329377867118
12655364 131 17262392295580815210
12788726 201 18057329598161309442
133893 2 17336171676838537173
1361 2 17904745705778492981
14955137 171 17766009671967296415
15775530 1 17395874067738130101
20600515 1 18124036998730314663
20642791 178 16604335083786413069
20642791 239 17539127663487680302
20764821 26 17833547899620488798
20775438 99 15899212762193554966
35225 105 17847061099009483993
469060 322 17971746933434171672
550186 7 17316218947320634052

> <PUBCHEM_SHAPE_MULTIPOLES>
633.13
7.2
6.49
2.71
8.13
2.7
-0.74
1.54
-1.27
-4.73
3.63
-2.02
-3.28
-2.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1314.612

> <PUBCHEM_SHAPE_VOLUME>
352.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM035384: O-6-Deoxy-alpha-L-galactopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-hex-1-enitol

Structure for CHEM035384: O-6-Deoxy-alpha-L-galactopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-1,5-anhydro-2-deoxy-D-arabino-hex-1-enitol