Bovine Metabolome Database: Showing structure for BMDB0063958 (Leucylalanine)

81721
  -OEChem-12282219143D

32 31  0     1  0  0  0  0  0999 V2000
   -0.0076    1.5766   -1.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -1.9290    0.2386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816   -0.7115   -0.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    0.0555    0.2390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    0.8734    1.6482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926    0.3036   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980   -0.2812    0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577    0.1215    0.4019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6145   -1.7760    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9969   -0.0733   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115    0.6698   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877    0.4219   -0.1944 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0537    1.5237    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238   -0.7750   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481    1.3714   -0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -0.1595   -1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0363    0.2198    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951   -0.9379    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5679   -2.2343    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   -1.9537    1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423   -2.3058   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1521    0.9930   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8455   -0.5747   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9136   -0.4688   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4151    0.7801   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -0.6653    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102    0.7318    2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157    0.5014    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496    1.8291    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065    2.4072    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454    1.1877    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123   -2.6748    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  1  0  0  0  0
  2 32  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  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  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  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 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81721

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
11
45
56
19
36
39
53
30
40
10
24
46
38
29
21
48
17
54
23
41
32
9
13
52
8
34
12
33
50
49
26
14
27
51
35
18
15
22
42
31
47
16
5
44
43
25
3
28
20
4
37
6
2
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
11 0.57
12 0.36
14 0.66
2 -0.65
26 0.37
27 0.36
28 0.36
3 -0.57
32 0.5
4 -0.73
5 -0.99
8 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 2 3 14 anion
3 7 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00013F3900000001

> <PUBCHEM_MMFF94_ENERGY>
17.602

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.657

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18334579061649760437
12251169 10 14117793635322970277
124424 183 17704351066004859177
13296908 3 18334573564033670749
13705890 14 18334013933947479480
14251717 144 18410855451844487638
14350558 41 18410581720614534623
14943859 89 10881400941525800285
177051 138 17917712391979399254
17834072 33 18059859489113211364
17834072 8 18187640289570747455
17834074 16 18411135861405577803
18186145 218 15864067715145881109
19026448 4 18409443726248675841
200 152 18131348600910348091
20279233 1 17822014215987120832
20281407 28 18333452036266378856
20281475 54 18336832966287642482
20374829 77 18186515492885183930
20645477 70 18273493476796962775
20671657 53 18410298029572122157
20871999 31 17530965739582524205
21119208 17 18040995146608752663
22169311 21 18337103557622020363
22485316 2 18410570717003228783
23402539 116 15647046075484829719
23402655 69 17095516271510053917
23532345 42 18260263096561500840
23559900 14 18340482360970022840
26918003 58 18272647956760822851
2871803 45 18260829259277449942
5374978 207 17275382118506580745
581208 293 18335137626689557376
633830 44 16732700580054600701
81228 2 17386567951243816404

> <PUBCHEM_SHAPE_MULTIPOLES>
260.54
9.33
1.55
0.98
2.17
0.4
0.16
3.05
-1.41
-0.76
0.13
0.34
-0.27
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
494.83

> <PUBCHEM_SHAPE_VOLUME>
160.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063958 (Leucylalanine)

Structure for BMDB0063958 (Leucylalanine)