Bovine Metabolome Database: Showing structure for BMDB0063869 (Glutamylglutamine)

10171586
  -OEChem-12232223573D

36 35  0     1  0  0  0  0  0999 V2000
    0.7707    1.4223    1.8941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766   -2.5064   -0.5231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791   -2.8991    1.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979   -1.8568   -0.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352    1.2539    0.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4134   -0.5926   -1.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851    0.0197    0.1741 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    2.9991   -0.4341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8508    0.7339   -1.8865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627   -0.6666    0.8950 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8771    1.5920   -0.2512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3009    0.0728    0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207    1.5008    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700    1.0144    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    0.0355   -0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679    0.0740    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1058   -2.1209    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2504    0.7324   -0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7495   -0.8084   -0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634   -0.6843    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023    1.0893   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    1.1163    1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128   -0.3783    1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007    1.9379   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292    2.0977    1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2307   -0.2383   -0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472    0.5359   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607   -0.9957   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927    0.0748    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1416   -0.3677    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975    3.0621   -0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687    3.4376   -1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876   -3.4550   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4220    0.2980   -2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7534    1.1749   -2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -2.4127   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  1  0  0  0  0
  2 33  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  1  0  0  0  0
  4 36  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 18  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10171586

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
66
23
68
31
60
63
26
51
37
12
42
56
69
55
17
54
20
4
15
61
65
47
40
6
76
34
10
32
24
5
53
72
43
2
46
64
58
39
11
16
73
74
18
44
35
59
9
33
3
62
29
28
19
27
30
22
41
57
70
48
49
71
14
45
21
7
38
52
50
13
67
75
8
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.36
11 0.33
14 0.57
15 0.06
16 0.06
17 0.66
18 0.57
19 0.66
2 -0.65
26 0.37
3 -0.57
31 0.36
32 0.36
33 0.5
34 0.37
35 0.37
36 0.5
4 -0.65
5 -0.57
6 -0.57
7 -0.73
8 -0.99
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
1 9 donor
3 2 3 17 anion
3 4 6 19 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
009B34C200000001

> <PUBCHEM_MMFF94_ENERGY>
23.2877

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.018

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18260266352531898315
10922523 26 18265054815501075152
116883 192 18410857621040738884
12500047 106 18268705194100211616
12670545 2 18261948562262063450
13464514 151 18120655730372030449
13544592 145 18410857642435810924
14251757 17 18409455769120806795
14251764 3 18041824152458534773
15099037 51 18335139773782828212
15375358 24 18271802458552960776
15420108 30 16403681302903881096
16752209 62 18267587914298266208
18186145 218 18410004434361030945
20626108 58 15194698204578641221
20645477 56 18190460648222673337
20645477 70 17917437557312226876
21069387 34 17203616986087796300
21285901 2 18335980848844445212
21521239 73 18059560400554780631
21524375 3 18336533998120099419
22218785 32 18408878538680460527
22713019 99 18273214170836589567
23557571 272 18044378459493158536
23558518 356 17753889724980507155
23559900 14 18272086158492140248
25 1 18338796715545628139
3060560 45 18336529543811719687
3084891 8 18119811300708990548
34934 24 18335698369330384674
495365 180 17845920948781072312
5161694 15 18411419543984682396
57005193 9 18342735217904734522
58051976 100 18190750914796790315
633830 44 18341887472885832885
7399639 24 17402611247526775537
74978 22 18335986483704302504
81228 2 17686887724658066939
9709674 26 18267867361813100926
9981440 41 16694381667692584969

> <PUBCHEM_SHAPE_MULTIPOLES>
340.85
8.79
2.68
1.32
3.71
0.86
-0.12
-2.02
-3.76
-0.3
0.15
0.24
-0.09
1.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.917

> <PUBCHEM_SHAPE_VOLUME>
202.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063869 (Glutamylglutamine)

Structure for BMDB0063869 (Glutamylglutamine)