Human Metabolome Database: Showing structure for HMDB0014698 (Zanamivir)

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60855
  -OEChem-10221902443D

43 43  0     1  0  0  0  0  0999 V2000
    1.1679    1.1445    0.1971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967   -1.1725    1.5869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725   -0.3744   -1.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7983   -0.8665   -0.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483   -2.7314    1.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    3.5853    0.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301    4.3746    0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741   -1.9947   -0.4381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7899    0.0973    0.3904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1003    0.1829    0.4722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1117    0.8273   -1.4778 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015   -0.1670   -0.3347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4931   -0.6742    0.0812 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0307   -1.0625    0.1726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5692    0.3167   -0.3968 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4215   -0.5319   -0.1963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1264    1.7369   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    2.0488    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5718   -1.4563    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807   -2.9105    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    3.4607    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9125    0.3621   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261   -4.1953   -0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468   -0.1059   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448   -0.7232    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098   -2.0670   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281    0.1276   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    0.4497    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112   -2.2296   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807    2.5106   -0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.4264   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093   -1.6061    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147   -0.2843    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131    0.4534   -1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -4.9692    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982   -4.0361   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523   -4.5336   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107   -1.4749    0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1166   -0.1561    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9922    0.3842    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0505    0.9901   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557    1.0579   -2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453    4.5206    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 33  1  0  0  0  0
  3 16  1  0  0  0  0
  3 34  1  0  0  0  0
  4 19  1  0  0  0  0
  4 38  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  1  0  0  0  0
  6 43  1  0  0  0  0
  7 21  2  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 29  1  0  0  0  0
  9 15  1  0  0  0  0
  9 22  2  0  0  0  0
 10 22  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 22  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 21  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60855

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 -0.85
11 -0.85
12 0.28
13 0.3
14 0.28
15 0.38
16 0.28
17 -0.29
18 0.09
19 0.28
2 -0.68
20 0.57
21 0.71
22 0.55
23 0.06
29 0.37
3 -0.68
30 0.15
33 0.4
34 0.4
38 0.4
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.5
5 -0.57
6 -0.65
7 -0.57
8 -0.73
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 10 donor
1 11 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
3 6 7 21 anion
4 9 10 11 22 cation
6 1 12 13 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0000EDB700000001

> <PUBCHEM_MMFF94_ENERGY>
58.0592

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.342

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18199486418694371668
1100329 8 18410576223019440011
11578080 2 17272002357550287683
11680986 33 18268425922304658137
12035758 1 18411987970332831267
12553582 1 18338503171288803106
12788726 201 18266172825753533170
13140716 1 18338518658909133170
13149001 5 18338502145018232711
13911987 19 18263635191233754663
14022347 108 18411144593300781466
14115302 16 18187090542035726590
14178342 30 17908128133967856345
14223421 5 17833551571696167971
14790565 3 18339371746857658801
15042514 8 18409452462096572626
16752209 62 18192704549396029836
16945 1 18409721855071089185
193761 8 18050565437244848013
19591789 44 18338516335500539915
20028762 73 18201999980424311967
20510252 161 18126283039314641272
20600515 1 18201170887629906240
20642791 105 17973435504200812516
21029758 11 18340199709061658973
21285901 2 17845101666404615302
21421861 104 17831010596108928475
2334 1 18049442844162142935
23366157 5 17899411171480839524
23402539 116 18200305524691774726
23557571 272 18129948863180325740
23558518 356 17757547830468200667
23559900 14 18412262857425522462
23566358 2 18050552243353488383
266924 87 17978784606525438093
2748010 2 18194962074274422765
283562 15 18125156039532368817
3084891 72 18338795594179537727
3178227 256 18336842931107576979
3250762 1 18049436238876968655
34934 24 18409727396006318338
350125 39 17905613555196038089
352729 6 17544179494205070304
589210 1 18050566545457303567
81228 2 18057057825874046384
9709674 26 18123461945960050711

> <PUBCHEM_SHAPE_MULTIPOLES>
412.32
7.72
4.75
0.98
3.89
1.72
-0.05
-2.87
-0.91
-1.31
0.52
-0.02
-0.27
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
839.888

> <PUBCHEM_SHAPE_VOLUME>
234.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for HMDB0014698 (Zanamivir)

Structure for HMDB0014698 (Zanamivir)