Bovine Metabolome Database: Showing structure for BMDB0063915 (Histidylalanine)

101180
  -OEChem-12282218203D

30 30  0     1  0  0  0  0  0999 V2000
   -0.2700    1.7522    1.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759   -1.7168   -1.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736   -1.9239    0.4090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    0.6140   -0.3320 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278    3.2728   -0.7839 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764   -0.7418    0.8833 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412   -2.3596   -0.3170 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    1.8124   -0.6922 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2257    1.3496   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568    1.4116    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225   -0.1559   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522    0.1001    0.3991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5184    1.0746    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528   -1.1330   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763   -1.2677   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381   -2.0886    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787    1.4055   -1.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200    1.6971   -0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.7900    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465   -0.0368    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444    0.3903   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854    3.6865    0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0933    3.5828   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745    0.7062    0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374    2.0547    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521    1.2199   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -0.2911    1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -1.0542   -1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4403   -2.8119    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781   -2.6037   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 30  1  0  0  0  0
  3 15  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101180

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
84
55
51
69
72
68
71
39
22
61
10
87
7
43
53
76
60
66
58
42
47
3
63
62
65
4
89
52
16
19
9
86
33
13
57
35
77
20
40
83
18
56
81
21
79
50
48
82
8
49
24
85
70
27
15
59
12
44
31
25
73
29
74
2
54
37
6
14
64
80
28
34
78
32
46
88
75
36
45
30
17
67
41
11
38
5
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.57
11 -0.33
12 0.36
14 0.08
15 0.66
16 0.04
2 -0.65
21 0.37
22 0.36
23 0.36
27 0.27
28 0.15
29 0.15
3 -0.57
30 0.5
4 -0.73
5 -0.99
6 0.03
7 -0.57
8 0.33
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 6 donor
3 2 3 15 anion
3 6 7 16 cation
5 6 7 11 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00018B3C00000001

> <PUBCHEM_MMFF94_ENERGY>
17.9779

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.806

> <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 17324909370761539010
12382932 28 18131068203791230155
12400797 245 18412821387214395070
12553582 1 18336834082599363942
14178342 30 18340197591695542881
14251705 54 18409732893206144467
14251711 518 18342738537250173542
14787075 74 17413021359553089608
15375462 189 18199475531078662451
17990270 104 18409171042711109594
20291156 8 18410296878278150642
20442098 301 18202003248065449703
20559304 39 18269559493028223215
20645477 70 18117834628411681111
21501502 16 18338804515253677949
22445834 79 18269279117784530461
2255824 54 18119256309235393500
23552423 10 18266465484698683213
23598291 2 18195835013851668301
257057 1 18335692789751181000
5902787 121 18334292054570829258
6338986 31 18335138631474612280
6992083 37 18267598905119920961
7364860 26 18266742556980721376
81228 2 18052825745151519321
8199 65 18194403522499563166

> <PUBCHEM_SHAPE_MULTIPOLES>
291.74
5.77
3.08
0.98
2.72
0.77
-0.06
-3.48
-0.86
-0.68
0.41
-0.1
0.05
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
594.54

> <PUBCHEM_SHAPE_VOLUME>
170.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063915 (Histidylalanine)

Structure for BMDB0063915 (Histidylalanine)