Bovine Metabolome Database: Showing structure for BMDB0064159 (gamma-Glutamylserine)

22844748
  -OEChem-12232223473D

30 29  0     1  0  0  0  0  0999 V2000
   -0.3277    1.8391   -0.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928   -1.6887   -1.4635 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2943   -1.8585    0.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548    0.7775    0.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220   -1.1630   -0.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5415   -1.0559    1.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    0.0543    0.1206 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6383    1.3426    0.1886 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175    1.0493   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    0.2239    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072    0.5016    0.5881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7482    0.3919   -0.2925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2988    0.8161   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167   -0.2791   -1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089   -0.8994    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6851   -0.0516    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    1.0770   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678    2.0871    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    0.1633    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -0.7950   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520    0.4899    1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    1.4814   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687   -0.7921    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478    0.0432   -2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497   -0.0509   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863    2.2947    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6804    1.4075   -0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339   -2.0848   -2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4808   -2.7610    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3723    0.4771    1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22844748

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
81
91
15
128
67
89
50
90
28
130
54
30
94
75
121
77
25
129
29
127
26
27
96
123
78
49
6
16
22
112
62
17
66
106
95
39
132
98
11
114
37
20
82
115
72
12
24
113
55
51
70
48
58
92
52
63
35
76
2
45
101
116
108
4
69
13
93
84
117
111
88
18
124
31
44
109
23
103
40
42
85
99
56
122
100
131
61
57
59
8
107
32
65
9
79
74
110
97
34
80
71
83
118
87
120
119
10
7
21
86
64
60
38
41
125
53
14
46
5
47
102
126
73
19
105
104
36
43
3
68

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.06
11 0.33
12 0.36
13 0.57
14 0.28
15 0.66
16 0.66
2 -0.68
23 0.37
26 0.36
27 0.36
28 0.4
29 0.5
3 -0.65
30 0.5
4 -0.65
5 -0.57
6 -0.57
7 -0.73
8 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
3 3 5 15 anion
3 4 6 16 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
015C954C00000001

> <PUBCHEM_MMFF94_ENERGY>
18.4826

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.02

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18041001743093164696
124424 183 15985103007445975401
12616999 72 16950292784704559538
12670546 177 16081385075926718566
13167823 11 18131067164335311031
13296908 3 17894344492713223785
13533116 47 15123239767157740751
13675066 3 18410577292519304073
13760787 19 17632578275079053188
14252887 29 18260548935541801000
15239191 94 18342731893346813774
18186145 218 17022617589462862644
19026448 5 17632855360435819268
1986462 14 15574708093207595653
20281475 54 18201712981390761468
20645477 70 18340193120971957510
20871999 31 15357694197884106535
22094290 60 14996279228165252565
22485316 2 18272928336568456076
23402539 116 12324226266175962492
23503953 91 17703782605138905282
23557571 272 15864067659216347943
23559900 14 17531518794537644842
300161 21 17917985088169830376
3268164 11 14490186133354978775
351380 180 11887672840520232419
548570 60 11095880445420209250
573450 72 17346593080286055375
581208 293 18337380617783781336
88748 71 17681552537615946250

> <PUBCHEM_SHAPE_MULTIPOLES>
284.09
10.33
1.55
1.25
2.42
0.26
0.15
1.67
-1.33
0.89
0.17
-1.33
0.36
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
553.047

> <PUBCHEM_SHAPE_VOLUME>
169.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064159 (gamma-Glutamylserine)

Structure for BMDB0064159 (gamma-Glutamylserine)