Bovine Metabolome Database: Showing structure for BMDB0063871 (Glutamylglycine)

6427052
  -OEChem-12232223593D

26 25  0     1  0  0  0  0  0999 V2000
   -0.5119    1.9097    1.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748   -2.6954   -0.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225   -1.5681   -0.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613   -1.3346    0.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474   -0.7642    0.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803    2.6903   -0.5167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448    0.7566   -0.8731 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3498    1.3040   -0.3264 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2183    0.6472    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894   -0.7785    1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    1.3604    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837    0.7021   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -1.7050   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635   -0.5243   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    0.7806   -1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    0.6469    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1766    1.2397    1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -1.1785    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594   -0.7851    1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610    2.7062   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367    3.1923    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317    0.3096   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959    0.6883   -1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319    1.5883   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513   -3.2811   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -2.1242    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6427052

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
78
55
87
17
52
75
74
37
53
16
82
7
57
80
9
40
91
89
79
46
23
73
59
70
13
19
69
60
14
92
35
77
32
67
64
24
90
83
27
42
81
68
85
22
84
30
49
41
20
4
28
54
86
88
38
45
15
11
36
8
18
51
26
33
66
58
63
3
31
6
47
5
62
65
39
29
76
61
44
12
72
2
50
21
25
48
10
34
71
43
56

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.06
11 0.57
12 0.36
13 0.66
14 0.66
2 -0.65
20 0.36
21 0.36
22 0.37
25 0.5
26 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.99
7 -0.73
8 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 donor
3 2 3 13 anion
3 4 5 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
006211AC00000001

> <PUBCHEM_MMFF94_ENERGY>
13.1014

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.864

> <PUBCHEM_SHAPE_FINGERPRINT>
12346645 6 18263641934443282405
14251711 518 18268413681632488583
14251717 144 18339913939676847607
15001771 113 18339647715574967577
16945 1 18335132085886463405
17990270 104 18408597050365102243
19766037 51 18337969899575358015
20201158 50 18335974311840890531
20645477 70 18262789787636673567
20711983 138 18054780694042503847
20724930 14 18410287038465883963
20871998 22 18338513041186751424
22721475 48 18408605829447242251
23530152 11 18049725418887877846
23552423 10 18409731737933567453
2748010 2 18195227945772123124
4175511 376 15213880348465438935
528862 383 18263636419499357645
581208 293 18339353197104079023
66348 1 18051686651094801622
7364860 26 18411419556985979540
81228 2 17763163753463695752

> <PUBCHEM_SHAPE_MULTIPOLES>
248.8
4.78
2.67
0.97
4.16
0.02
0.07
1.75
-0.1
-1.63
-0.22
-0.28
-0.09
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
482.041

> <PUBCHEM_SHAPE_VOLUME>
149.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063871 (Glutamylglycine)

Structure for BMDB0063871 (Glutamylglycine)