Bovine Metabolome Database: Showing structure for BMDB0063975 (Lysylalanine)

7010504
  -OEChem-12282218373D

34 33  0     1  0  0  0  0  0999 V2000
    0.5648   -1.5388    1.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    1.9338   -1.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799    2.5232    0.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595   -0.4126   -0.2865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -3.3662   -0.6451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1926    2.0525    0.4447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309   -1.5498   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3935   -1.9217   -0.6599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0977   -0.0413   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524    0.2705    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827   -1.2939    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085    1.7766    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704    0.3315    0.4296 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7684   -0.4589    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140    1.6950   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551   -1.9313    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -2.0473   -0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1965   -1.5601   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365    0.4722    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740    0.3533   -1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790   -0.1505    1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207   -0.2180   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6068    2.2042   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443    2.2732    0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952    0.5122    1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098   -0.2841   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -3.8125   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -3.7418    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5323    0.0841    1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6139   -1.4299    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1699   -0.6454   -0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8195    1.5844   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3914    1.6495    1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909    2.8254   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 15  1  0  0  0  0
  2 34  1  0  0  0  0
  3 15  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7010504

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
11 0.57
12 0.27
13 0.36
15 0.66
2 -0.65
26 0.37
27 0.36
28 0.36
3 -0.57
32 0.36
33 0.36
34 0.5
4 -0.73
5 -0.99
6 -0.99
8 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 2 3 15 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
006AF8C800000001

> <PUBCHEM_MMFF94_ENERGY>
10.4027

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.732

> <PUBCHEM_SHAPE_FINGERPRINT>
12173636 292 18197774603712580471
122479 349 18335703874929981299
14123255 52 18413107251805787993
14251764 75 18341628026760350457
15775835 57 18336828696647233484
17134986 127 18341896251445545175
1741750 31 18270116941017651650
17810953 82 18339084761859842041
17834072 32 18412828001442957537
1798214 55 18412265030141449653
20233049 118 18059283284289295896
20304884 271 18340205314019905689
20539926 19 18336835285111377917
20653085 51 18338240469820137994
20671657 1 18197503926568475471
21524375 3 18408879650945381135
21665062 11 18188489043136985961
22094290 62 18335412474436869210
23558518 356 18189897698000544722
23598291 2 18192131893360351766
3060560 45 18198623233210025391
44154327 71 18409732829129827037
474 4 18339360760826304329
7364860 26 18125440804707242295
7832392 63 18337388361414780236
8199 26 18339360867715573249
94968 8 9511451225952703189

> <PUBCHEM_SHAPE_MULTIPOLES>
276.14
7.8
3.19
0.93
6.09
0.63
0.05
-7.54
1.16
-0.01
-0.49
-0.3
0.11
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
522.201

> <PUBCHEM_SHAPE_VOLUME>
170.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063975 (Lysylalanine)

Structure for BMDB0063975 (Lysylalanine)