Bovine Metabolome Database: Showing structure for BMDB0063984 (Lysylhistidine)

9857010
  -OEChem-12282218443D

41 41  0     1  0  0  0  0  0999 V2000
   -0.0886   -1.0216    1.3525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552    2.5513   -0.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    3.6317    0.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    0.1964   -0.5936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -3.1327   -0.6690 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -1.0266   -0.2577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7496    0.5412    0.7010 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086   -0.8543    0.7249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -1.8930   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574   -1.8311   -0.7191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2275   -0.5452   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0385    1.2631   -0.0125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6716   -0.6716    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479   -0.8668    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    1.3655   -0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3840    0.6796    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    0.3123   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106    2.5950   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    0.3937    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1894   -1.6869    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5097   -2.2553    0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631   -2.6270   -0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739   -1.4971   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    0.1939    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214   -0.1704   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    1.0734    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745   -1.0719    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2110   -1.3902   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405    1.2800   -1.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    2.3477   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358    0.2662   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4034    1.0786   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8500    1.3993    0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267   -3.8080   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218   -3.0671   -1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059   -1.4553   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643    1.2864    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2271    1.4386    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2652   -0.1054    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329   -2.7656    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    3.4297   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  1  0  0  0  0
  2 41  1  0  0  0  0
  3 18  2  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 31  1  0  0  0  0
  5 10  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  6 36  1  0  0  0  0
  7 16  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 19 37  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9857010

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
85
42
71
133
69
128
53
57
116
56
74
31
138
22
83
103
8
149
27
122
109
72
99
62
145
13
93
76
148
65
137
100
97
89
130
9
2
106
19
34
63
112
94
140
142
95
114
7
49
131
47
123
120
86
96
70
146
84
90
82
132
102
150
108
32
28
92
136
98
52
58
75
104
88
147
81
51
124
107
17
39
35
24
117
139
118
5
141
44
115
80
54
135
25
36
77
143
110
16
46
37
73
4
87
91
48
38
64
79
30
144
78
126
23
67
50
127
125
18
40
111
26
66
20
113
129
6
55
10
14
121
59
15
68
45
43
60
3
33
12
105
101
61
41
21
134
11
119
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.33
12 0.36
14 0.57
15 0.18
16 0.27
17 -0.33
18 0.66
19 0.08
2 -0.65
20 0.04
3 -0.57
31 0.37
34 0.36
35 0.36
36 0.27
37 0.15
38 0.36
39 0.36
4 -0.73
40 0.15
41 0.5
5 -0.99
6 0.03
7 -0.99
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 6 donor
1 7 cation
1 7 donor
3 2 3 18 anion
3 6 8 20 cation
5 6 8 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
4

> <PUBCHEM_CONFORMER_ID>
009667F200000001

> <PUBCHEM_MMFF94_ENERGY>
14.1159

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.957

> <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 17967533437267184933
10906281 52 18043815501509166736
11458722 120 18410293609987191579
11578080 2 17415827235711664456
116883 192 18339929225480745750
12403260 363 18198620137308809687
12507560 14 18342177777882514636
12553582 1 18339355379364378886
12788726 201 18336558135762735652
13004483 165 18337098000403740458
13177829 73 18273217469956970561
14251764 18 18335984263332810887
14466204 15 18340771451393319097
14528608 73 9583522018472630587
15042514 8 18192707839710406056
15295992 7 18115879662356353163
15442244 35 18267865175642806605
15885798 251 18407757040956879692
1601671 61 18412261722905537251
19141452 34 18271802453741496503
20832881 197 18260547827155148826
21279426 13 18190173478150626141
21285901 2 18270691856781589270
21304253 13 18272085020025132768
21421861 104 18115291372238693624
21521721 280 8646474250645018615
23402539 116 18201712964385043735
23419403 2 17559367284769946144
23559900 14 17203062884194162444
345986 75 18116416073432520282
34934 24 18339078323824320684
5104073 3 18263922305391891523
7832392 63 18267862976561749550
81228 2 18335430019721190800
8509985 295 18410014351202919917

> <PUBCHEM_SHAPE_MULTIPOLES>
369.08
11.11
3.15
0.85
10.3
1.51
-0.05
-1.02
-3
-0.47
0.4
-0.01
-0.08
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.866

> <PUBCHEM_SHAPE_VOLUME>
218.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063984 (Lysylhistidine)

Structure for BMDB0063984 (Lysylhistidine)