Bovine Metabolome Database: Showing structure for BMDB0063926 (Histidylleucine)

189008
  -OEChem-12282218253D

39 39  0     1  0  0  0  0  0999 V2000
   -0.3733    1.4766   -1.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -2.0590    0.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -2.5789   -0.8565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6312    0.3655    0.0153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840    3.3157    0.4263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219   -0.4663   -0.5826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664   -2.0950    0.6615 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721    0.4475   -1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    0.7172    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884   -0.3596   -0.7793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2147    1.8715    0.4823 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3896   -0.5467    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    1.4836    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871    1.2400   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    1.5642    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8603   -1.7612   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888    0.0838    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664   -0.9001    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9380   -1.7988   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    1.4132   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -0.0775   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6169    1.3513   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131   -0.5226   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686    1.5277    1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831    0.1693    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106   -0.2729    1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8094   -1.2025    0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757   -1.1103    1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    2.3074    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544    0.8395    1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    1.9307    1.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429    1.9452   -0.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392    2.0743    0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5170    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963    3.6701   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -0.0016   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997   -0.8460    1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156   -2.9780    1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6024   -2.4934   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  1  0  0  0  0
  2 38  1  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  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 19  1  0  0  0  0
  6 36  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 16  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  2  0  0  0  0
 18 37  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
189008

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.36
11 0.33
14 0.57
15 0.18
16 0.66
17 -0.33
18 0.08
19 0.04
2 -0.65
25 0.37
3 -0.57
34 0.36
35 0.36
36 0.27
37 0.15
38 0.5
39 0.15
4 -0.73
5 -0.99
6 0.03
7 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 6 donor
3 2 3 16 anion
3 6 7 19 cation
3 9 12 13 hydrophobe
5 6 7 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0002E25000000001

> <PUBCHEM_MMFF94_ENERGY>
27.855

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.881

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18343582949516592216
12500047 106 18192146006095424229
12553582 1 18265916785562508619
12633257 1 17912373021760035987
12839892 36 18337656547931878714
14081887 123 18342173341060186593
14178342 30 18336548201160625104
14223421 5 18342456998091169452
14787075 74 17843119465962474256
15375358 24 18408598176100201607
17349148 13 18040716982698542234
17834072 14 18336823190841824025
18186145 218 10809336763123490797
19050596 39 18412827949808261608
20442098 301 18266746791812784718
20626108 58 17605265392648542177
20681677 274 18341326691732374216
21069387 34 14851601077029644600
21501502 16 18265901263350299384
23184049 29 18265897951766970810
23402539 116 18260822726537039258
23419403 2 17827889009367086837
23557571 272 18409163286047659033
23559900 14 18340767044445597892
24859131 72 18261663822930723106
2637199 183 10591774202528122037
2871803 45 18410572902993934911
3286 77 18412258441935619064
34934 24 18412543211041254965
474229 33 18340204210830489108
5161694 15 11602816882913304440
5283173 99 18190161422431244605
57005193 9 18333444357297604263
81228 2 18188782647428842817
9709674 26 18341333271258515143
9882013 296 17632859762761194165

> <PUBCHEM_SHAPE_MULTIPOLES>
353.48
7.68
2.87
1.14
0.18
0.32
-0.13
-2.63
1.01
-0.76
0.22
0.42
0.11
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
714.153

> <PUBCHEM_SHAPE_VOLUME>
207.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063926 (Histidylleucine)

Structure for BMDB0063926 (Histidylleucine)