Bovine Metabolome Database: Showing structure for BMDB0064058 (Serylisoleucine)

71429009
  -OEChem-12242200183D

33 32  0     1  0  0  0  0  0999 V2000
    1.2621    2.3350   -1.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005    2.2858    0.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -0.3390    1.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1288    1.2299    0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    0.3510   -0.2696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062   -1.6860   -1.1512 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   -0.6324    0.5598 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0526    0.6097    0.4624 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1620   -1.2625   -0.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657   -1.6590    1.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122   -2.4525   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989    1.8138   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177   -0.1101    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610   -0.3256   -0.6397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8292   -0.1582    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569   -0.3015    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605    0.9173    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026   -1.6007   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543   -0.5065   -1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766   -2.1843    1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2332   -2.4094    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184   -1.1734    2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572    0.4965   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0758   -2.1894   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953   -3.3053   -0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950   -2.7779   -1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634    0.3897   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6152   -0.6096   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8773   -0.6028    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -1.7610   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443   -1.8848   -1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    3.1091   -1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0071    1.3032    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 32  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  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
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71429009

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
12 0.66
13 0.57
14 0.33
15 0.28
2 -0.57
23 0.37
3 -0.57
30 0.36
31 0.36
32 0.5
33 0.4
4 -0.68
5 -0.73
6 -0.99
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 donor
1 6 cation
1 6 donor
3 1 2 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0441EB9100000001

> <PUBCHEM_MMFF94_ENERGY>
18.6225

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.883

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18412256208362610629
12326174 3 18335411396500220362
12932764 1 17894904105936037567
14115302 16 17561362859803809007
14350558 41 17704069577499928231
15490181 8 17828209014558147836
15775835 57 18199749322258893893
17041 50 18337953359724580573
18186145 218 18186517683829999881
18522853 266 17989199378474983399
20339313 130 18411141290212266617
20361792 2 18266175041687976574
20645476 183 17988925634365578863
20645477 70 18410565211108661935
20653085 51 18409733937489391193
20671657 53 18338803286534400106
20711985 344 17759808044202017994
20871998 22 18267860584729117866
21524375 3 17830442144302335364
2255824 54 18260547835507823058
23419403 2 13776169913717604436
23557571 272 18053940650775865306
23598291 2 18341323444689768815
2748010 2 17823714137819627234
58051976 378 18046341109350214651
7364860 26 18343301483198316296
74978 22 18411420596605298979
81228 2 17831588570031569496
9939556 21 18343861130453775471

> <PUBCHEM_SHAPE_MULTIPOLES>
275.25
5.93
2.48
1.25
5.55
0.79
-0.24
-0.82
0.7
-2.66
0.6
-0.3
-0.42
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
525.937

> <PUBCHEM_SHAPE_VOLUME>
168.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064058 (Serylisoleucine)

Structure for BMDB0064058 (Serylisoleucine)