Bovine Metabolome Database: Showing structure for BMDB0063853 (Glutaminylglycine)

6992690
  -OEChem-12232223323D

27 26  0     1  0  0  0  0  0999 V2000
   -0.6465   -2.1339   -1.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209    1.8304    0.9406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6959    2.1661    0.1586 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.5506    0.8342    0.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -2.7848    0.4499 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4159   -0.4216    0.1651 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    1.6037   -1.2809 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843   -1.6125    0.8096 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4644   -0.3637    0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    0.0367   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5446   -1.4386   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016    1.2412   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -0.0519   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484    1.0948    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441   -1.8570    1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638    0.4874    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025   -0.5394    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361   -0.7835   -0.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859    0.2805   -1.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176   -2.7086   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -3.6570    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202   -2.8962    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659    0.0685    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263    0.2401   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997   -0.9418   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033    2.3944   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522    1.1019   -2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  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 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
6992690

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.06
11 0.57
12 0.57
13 0.19
14 0.91
2 -0.57
20 0.45
21 0.45
22 0.45
23 0.37
26 0.37
27 0.37
3 -0.9
4 -0.9
5 -0.85
6 -0.73
7 -0.8
8 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
1 7 donor
3 3 4 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>
4

> <PUBCHEM_CONFORMER_ID>
006AB33200000002

> <PUBCHEM_MMFF94_ENERGY>
16.6143

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.726

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18412818106044126885
10681291 71 18336277806919878804
10980938 120 18334852796963677793
13618510 140 18407759239706030028
13764800 53 18187935031200321027
14123255 52 18410852187379270345
15342168 16 18259705592885386069
15775835 57 18410856568335485557
170605 34 18260548892201555955
1741750 31 18342734165062675658
1798214 55 18410571803324441257
19107657 9 18260266395133522060
19837323 101 18191866949343355482
20539926 19 18334019423206263044
20671657 1 18340763737204676946
21524375 3 18409727356992968594
23253445 4 12757438309647875164
2637199 183 18341344309350819996
44154327 71 18411418367617629117
449060 62 18409170974387492617
7364860 26 18267862787804857986
81539 233 18187363207881389055

> <PUBCHEM_SHAPE_MULTIPOLES>
249.69
6.88
2.63
1
2.91
0.85
-0.11
-6.06
-0.32
-0.89
0.02
-0.53
0.05
-0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.998

> <PUBCHEM_SHAPE_VOLUME>
150.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063853 (Glutaminylglycine)

Structure for BMDB0063853 (Glutaminylglycine)