Bovine Metabolome Database: Showing structure for BMDB0063868 (Glutamylcysteine)

10171468
  -OEChem-12232223563D

30 29  0     1  0  0  0  0  0999 V2000
   -3.4819    1.0597   -1.6959 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296    1.8472    1.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251   -2.0003   -0.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335   -2.2470   -0.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4558   -1.7626    0.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.6415   -1.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953    0.3902   -0.1107 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933    2.7359   -0.8531 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5108    1.3391   -0.4221 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7879    0.9693    0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812    0.1407    0.4999 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2598    1.2291    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647   -0.4447    0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296    1.1687    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469   -1.2887    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562   -1.4948   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    0.7122   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553    1.0753   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419    1.6685    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361    0.2361    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872   -0.6415    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -0.5618    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045   -0.0621   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719    2.1859    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500    1.0282    0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114    2.8596   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452    3.3400   -0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3794    2.0561   -1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396   -2.9211   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697   -2.9151   -0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  2  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 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  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 12  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
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 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>
10171468

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
48
30
179
189
49
148
178
126
168
69
155
191
159
125
143
119
56
26
57
18
122
78
96
180
10
94
176
111
11
95
183
8
41
92
144
70
154
165
158
120
109
76
190
15
145
182
108
68
150
87
112
43
130
181
161
129
103
175
13
166
40
135
121
186
36
117
128
54
107
21
24
140
35
123
167
174
147
115
64
156
93
118
47
134
124
32
60
192
42
104
45
142
133
22
106
63
77
73
66
31
34
146
187
14
37
97
173
185
20
53
65
38
116
23
102
81
85
141
127
82
19
51
89
169
149
151
101
99
79
160
39
7
33
153
157
50
29
171
84
139
27
162
98
2
136
163
5
164
75
71
177
83
137
17
28
52
58
67
3
114
132
170
100
61
44
131
86
4
110
25
59
184
55
152
105
6
80
90
88
91
188
172
9
113
72
138
62
74
12
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.41
11 0.36
12 0.57
13 0.06
14 0.23
15 0.66
16 0.66
2 -0.57
23 0.37
26 0.36
27 0.36
28 0.18
29 0.5
3 -0.65
30 0.5
4 -0.65
5 -0.57
6 -0.57
7 -0.73
8 -0.99
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
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>
009B344C00000001

> <PUBCHEM_MMFF94_ENERGY>
19.9976

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.865

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18334571365110758877
116883 192 18191859033645003516
12382932 28 18272081691192921546
12553582 1 18193844730264447026
12932764 1 17986393519205900217
13296908 3 18411983554805724698
13571099 22 18341327812291817261
14251705 54 18339650047752901866
14251711 518 18340198609703330258
14350558 41 18411986892153543336
15001771 113 18341345391893529944
15279308 100 18115860815755164349
15375358 24 18339907243574458600
16945 1 18262515871158909921
17834074 16 18408323311130965395
17990270 104 18408605889719118434
18186145 218 18261110734042891281
18522851 268 18187924044711108749
20201158 50 18339073787827458554
20645477 70 18263641943249592203
21069387 34 17845923053188446781
21501502 16 18336549421078685937
21524375 3 17393046557565600172
22802520 49 18260540160797112053
23559900 14 18342165683777433480
2748010 2 18411697694688490722
57005193 9 18267568148747980530
58051976 100 18261397779940305445
58051976 378 18119812670872246684
7364860 26 18268716172147617192
74978 22 18334857203800746021
81228 2 17979914917474723272
9709674 26 18335421334912495235

> <PUBCHEM_SHAPE_MULTIPOLES>
293.81
6.29
2.67
1.18
1.27
0.17
-0.14
1.51
-1.2
-0.54
-0.29
0.37
-0.28
0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
560.694

> <PUBCHEM_SHAPE_VOLUME>
181.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063868 (Glutamylcysteine)

Structure for BMDB0063868 (Glutamylcysteine)