Bovine Metabolome Database: Showing structure for BMDB0064161 (gamma-Glutamyltryptophan)

3038501
  -OEChem-12232223453D

43 44  0     1  0  0  0  0  0999 V2000
   -1.9986    2.3137    1.9728 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    2.3898   -1.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924    3.2039    0.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6837   -1.2496    1.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175   -1.7561   -0.2791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2817    1.6218    0.1290 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475   -1.5207    0.4865 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8241    0.7684   -0.3021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222    1.1999   -1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5021    2.1874   -0.3979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6468   -0.0643   -0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8769   -1.2375   -0.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576   -2.1484    0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    1.0685    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8461   -0.2478   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202    1.2237   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    1.7737   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548    0.5780    0.4039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5934   -1.6324   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326    2.6188    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171   -3.4398    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395   -2.9211   -0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405   -3.8093    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522   -0.9205    0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710    0.9486   -2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091    1.6823   -1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2397    3.0931   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358    1.0798    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    1.4847    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795    0.0110    0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    2.2917   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684    0.7825   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7039    0.3965    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6113   -1.9397    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421    1.0212    1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -0.9584   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8399   -4.1320    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493   -3.2313   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -4.8055    0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7504    0.4056   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107    1.7660   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285    2.6112    2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426   -2.2176    1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 42  1  0  0  0  0
  2 17  2  0  0  0  0
  3 20  2  0  0  0  0
  4 24  1  0  0  0  0
  4 43  1  0  0  0  0
  5 24  2  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 20  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 21  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 18 24  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3038501

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
41
94
114
120
62
23
75
129
63
56
106
127
128
103
71
27
117
24
48
115
15
104
89
78
26
45
33
97
52
93
119
131
99
81
53
42
38
110
19
50
132
57
95
96
73
4
101
7
21
65
92
14
85
70
69
72
61
98
8
11
67
137
64
47
30
136
130
59
113
34
54
138
109
10
25
68
140
32
112
5
16
36
76
82
2
83
46
40
118
88
80
17
90
107
55
124
39
135
84
51
49
74
108
134
20
133
3
66
60
29
122
139
44
77
22
28
123
91
35
6
126
37
87
79
18
111
43
58
13
105
86
102
9
12
125
121
116
31
100

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.65
10 0.36
11 -0.18
13 -0.15
14 0.06
15 -0.3
17 0.57
18 0.33
19 -0.15
2 -0.57
20 0.66
21 -0.15
22 -0.15
23 -0.15
24 0.66
28 0.37
3 -0.57
33 0.15
34 0.27
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.36
41 0.36
42 0.5
43 0.5
5 -0.57
6 -0.73
7 0.03
8 -0.99
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
1 8 cation
1 8 donor
3 1 3 20 anion
3 4 5 24 anion
5 7 11 12 13 15 rings
6 12 13 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
002E5D2500000001

> <PUBCHEM_MMFF94_ENERGY>
34.2654

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.259

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18338234976899578526
114674 6 16535950975271654443
11513181 2 18131349661952758118
12422481 6 18196680448293787627
12553582 1 18193263307741023118
12788726 201 18199767979623454833
13140716 1 18123191474315070919
13631057 29 18266740380181115788
14081887 123 18055052505749156352
14251757 5 18338518663657982362
16120349 306 18192979440420089122
20291156 8 18190455163506848358
20775438 99 16472290279048649311
20775530 9 17976534241057308386
23559900 14 18267574900700931040
463206 1 17759804045556531554
532947 4 17545597855884369117
7064713 232 18197486342966987104
7097593 13 17546450436909799815

> <PUBCHEM_SHAPE_MULTIPOLES>
449.62
8.98
4.53
1.16
13.98
1.43
-0.17
0.65
-1.3
-3.82
-0.52
-0.09
-0.44
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
949.348

> <PUBCHEM_SHAPE_VOLUME>
251.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064161 (gamma-Glutamyltryptophan)

Structure for BMDB0064161 (gamma-Glutamyltryptophan)