Bovine Metabolome Database: Showing structure for BMDB0063949 (Isoleucyl-Lysine)

14299177
  -OEChem-09042101433D

43 42  0     1  0  0  0  0  0999 V2000
   -1.4143    0.8883    1.8667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    3.6978    0.0917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    2.5453   -1.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143    0.2981    0.0376 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6405   -1.5914    1.7279 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1531   -2.2747   -0.2615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084   -0.5520   -0.4958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1057   -0.9996    0.5016 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8972    1.3188    0.1913 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2451    0.8999   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1134   -1.7226   -0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -0.3205    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973    0.1654    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    0.6003    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590   -0.6790   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411   -2.8939   -1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757    2.5518   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662   -1.9320    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092   -0.1589   -1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741   -1.7584    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9949    1.5456    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286    0.6901   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    1.7462   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106   -1.3496   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317   -2.0777   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193   -1.1849    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890   -0.1263    1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8284    0.8893   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4248    1.4929    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5123    0.3187    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613   -0.2992   -0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1602   -0.8337   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9402    0.1702   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576   -2.5582   -2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387   -3.6118   -1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661   -3.4296   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720   -1.9221    2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946   -2.4161    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1836   -2.7791    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961   -1.7752    1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8075   -1.5047   -0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5493   -3.0754    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546    4.4951   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  1  0  0  0  0
  2 43  1  0  0  0  0
  3 17  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 18  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  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 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14299177

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
92
40
10
56
19
3
79
86
29
16
13
22
12
69
60
83
25
33
46
38
37
55
18
27
93
89
53
84
59
28
77
47
67
43
72
23
54
64
6
63
45
82
68
62
51
9
35
11
90
85
49
36
75
73
57
66
58
24
70
32
4
61
52
31
20
5
34
26
71
15
74
44
7
17
30
88
76
2
21
81
39
8
95
94
14
48
50
87
42
41
65
80
91
78

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
13 0.57
17 0.66
18 0.27
2 -0.65
3 -0.57
31 0.37
37 0.36
38 0.36
4 -0.73
41 0.36
42 0.36
43 0.5
5 -0.99
6 -0.99
8 0.33
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 14 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 2 3 17 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00DA302900000001

> <PUBCHEM_MMFF94_ENERGY>
16.09

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.879

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 18202559596749056832
12553582 1 18113900425288374146
12760667 363 18261956228852715026
12788726 201 18044929074295068920
14178000 29 18411694426455528116
15534591 1 11386365954301320369
17492 89 18195804304914831135
17539 30 18190734246277004988
18186145 218 16732978777665406657
19141452 34 18271810068712808619
20600515 1 16702037369540508993
20626108 58 18271231832928985486
20645477 70 18044370771390747099
20671657 53 18410857702106391061
21069387 34 18338796839915069927
21756936 100 8358246043599380046
23402539 116 18341327816956283542
23419403 2 17844217753403446824
23500284 214 9655283844362383878
23526113 38 18041554861972128968
23532345 88 18124873714436762429
23559900 14 18059563724236981928
3286 77 17775563139827351866
53777708 50 18126850632407225725
559249 180 18343299232931229159
6049 1 17315363784856191713
621550 5 16010751392633927713
81228 2 18118135675269711536
88748 71 18125437759739505591

> <PUBCHEM_SHAPE_MULTIPOLES>
337.88
9.88
3.46
1.3
10.73
1.52
0.23
-11.01
-1.26
0.86
-1.19
-1.22
-0.15
-0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
639.197

> <PUBCHEM_SHAPE_VOLUME>
207.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063949 (Isoleucyl-Lysine)

Structure for BMDB0063949 (Isoleucyl-Lysine)