Bovine Metabolome Database: Showing structure for BMDB0063847 (Glutaminylarginine)

25216500
  -OEChem-12232223353D

43 42  0     1  0  0  0  0  0999 V2000
    1.7442    0.1847    1.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594   -2.6559   -1.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988   -3.8241    0.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2592    1.8025    0.2662 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4423   -0.6729   -0.2576 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464    2.2190   -0.8748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6802    0.7268   -0.4470 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160   -0.4498    0.2634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6595    1.7813   -1.0316 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2252    1.5565    1.1945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479   -1.5795    0.5433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6190   -0.9229    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878    1.0246   -0.7816 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5805   -0.4175    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5161    1.4369   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317    0.1411    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989    0.2598    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625    0.2449   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -2.8118   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8877    0.6423    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7782    1.3139   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760   -1.9115    1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -1.6434    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -0.0809    1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    0.5065   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9102   -1.2503   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690    0.2950   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5038    2.0124    0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231    2.1095   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.6074   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108   -0.4193    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867   -0.3374   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4696    1.1056    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3245   -0.4594    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    1.9603   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    2.8602   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -3.4463   -2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3856   -1.4018    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6964   -0.3333    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4686    1.6763   -2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5235    2.2431   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6970    1.2786    2.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1081    2.0280    1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  1  0  0  0  0
  2 37  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  2  0  0  0  0
  8 20  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 21  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 21  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25216500

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 -0.85
11 0.36
13 0.33
16 0.57
17 0.25
18 0.06
19 0.66
2 -0.65
20 0.57
21 0.55
3 -0.57
30 0.37
35 0.36
36 0.36
37 0.5
38 0.37
39 0.37
4 -0.57
40 0.4
41 0.4
42 0.4
43 0.4
5 -0.73
6 -0.99
7 -0.7
8 -0.8
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 8 donor
1 9 donor
3 2 3 19 anion
4 7 9 10 21 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0180C5F400000001

> <PUBCHEM_MMFF94_ENERGY>
35.1615

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.013

> <PUBCHEM_SHAPE_FINGERPRINT>
11458722 120 18113618997693388108
11578080 2 17985254421234264408
11823591 26 18410282606423358591
12293681 160 17775287140664886235
13740256 8 9799686000604281881
14123256 34 10159693616809424157
14251732 17 18408045112755352863
14251764 30 11674875610749102512
15238133 3 17458354047835191948
15531645 54 18408042909964721920
19141452 34 18336264639293675054
20554085 129 17917134031710090666
20567600 254 17895187788969004525
20621476 66 18409732893506707788
21403212 168 18261104145394202066
2297311 6 10665218242511722378
23402539 116 18272930552645000028
23559900 14 17988368182661353640
2838139 119 18333728031397959893
314194 84 9295278440129670401
34934 24 18334855043859386234
474 4 18409450250767975347
5207 217 12319732575302089256
5385378 56 18337961069359896443
559249 180 18340767130761960946
56616090 46 18409736166234948830
59755656 520 18409722976390213975
633830 44 17168985767754482224
77188 2 17327735094492678147
9862886 166 14045732755551061741

> <PUBCHEM_SHAPE_MULTIPOLES>
378.81
15.64
2.94
1.06
0.42
2.88
0.01
-13.11
0.81
1.76
-0.72
0.57
0.07
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
736.715

> <PUBCHEM_SHAPE_VOLUME>
225

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063847 (Glutaminylarginine)

Structure for BMDB0063847 (Glutaminylarginine)