Bovine Metabolome Database: Showing structure for BMDB0095933 (gamma-Aminobutyryllysine)

20849140
  -OEChem-12282218343D

37 36  0     1  0  0  0  0  0999 V2000
   -0.8330    3.5794   -0.6817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    0.7572   -1.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    2.9457    1.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142    0.4108    0.2991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6527   -2.8056    0.1792 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9388   -2.1428   -0.0825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242    0.7886    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318    1.2376   -0.2455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5229   -0.6176   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -1.0134    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127   -2.4390   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425   -0.7080    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442    0.2375   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    2.6494    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8098   -0.9322   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -1.9473    0.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902    0.8287    1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658    1.5069   -0.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516    1.2182   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422   -0.6716   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8152   -1.3497    0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327   -0.9200    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6575   -0.3054   -0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -0.0168    1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2547   -2.5330   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5954   -3.1471    0.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740   -0.2990    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -1.6664    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3405    0.0267   -0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -1.2797   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237   -1.5975    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1316   -2.9076    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8815   -3.7355   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3349   -2.1698   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    4.4930   -0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4463   -1.2595   -0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109   -2.7806    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 35  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 16  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20849140

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
11 0.27
12 0.06
13 0.57
14 0.66
16 0.27
2 -0.57
24 0.37
3 -0.57
33 0.36
34 0.36
35 0.5
36 0.36
37 0.36
4 -0.73
5 -0.99
6 -0.99
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <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 1 3 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
013E21F400000001

> <PUBCHEM_MMFF94_ENERGY>
6.8331

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.73

> <PUBCHEM_SHAPE_FINGERPRINT>
11056379 131 18267874874143340630
13533116 47 18051979418595867483
13631057 29 18337107874497189378
13955234 65 17764314238337970705
1420 369 18410575097611992434
14251731 5 18410008866566820339
15042514 8 18339928095809543985
15342816 4 18340220681412943380
17539 30 18264761082788441901
20388580 30 18188212103640419895
20645477 70 18048589624078440335
20671657 53 18339364183946835737
20871998 22 18339918337554462649
21426921 1 18265614273820430748
2255824 54 17978516661038730949
23402539 116 18336263444739015174
23526113 38 17895757447154881873
23557571 272 17986670368539860244
23559900 14 18339347562439640456
314194 84 18267588090339547719
3421961 26 18268427022143132211
77188 2 18411136982629802189
7970288 3 18410572911547972463

> <PUBCHEM_SHAPE_MULTIPOLES>
296.72
10.59
3.84
0.86
3.37
2.23
-0.02
-16.05
0.36
-2.4
0.3
0.26
0.36
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
556.477

> <PUBCHEM_SHAPE_VOLUME>
183.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0095933 (gamma-Aminobutyryllysine)

Structure for BMDB0095933 (gamma-Aminobutyryllysine)