Bovine Metabolome Database: Showing structure for BMDB0064061 (Serylphenylalanine)

7009597
  -OEChem-12242200193D

34 34  0     1  0  0  0  0  0999 V2000
   -3.7603   -0.2963   -1.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7348   -0.4631    1.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507    2.8527   -0.9734 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1402    2.9756    1.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9034    0.0636   -0.2895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -2.9988    0.8357 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1109    1.2023    0.1124 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1291    1.3499   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981   -1.8206   -0.0736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6567   -0.6808    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214    0.3624   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8070   -1.4203   -0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855    2.4696    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822    0.7076    0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413   -0.8697   -1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907   -0.2041    0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498   -1.7815   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245   -1.4487    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189    1.0235    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599    1.2505   -1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    2.3663   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224   -2.1599   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9719   -0.1431   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4289   -1.1533    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3004   -2.2389   -1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -3.7913    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176   -2.7781    1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -3.3232    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626    1.6733    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879   -1.1385   -1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491    0.0547    1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763   -2.7506   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096   -2.1587    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466    0.4664   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 34  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
7009597

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.68
10 0.57
11 -0.14
12 0.28
13 0.91
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
23 0.37
26 0.45
27 0.45
28 0.45
29 0.15
3 -0.9
30 0.15
31 0.15
32 0.15
33 0.15
34 0.4
4 -0.9
5 -0.73
6 -0.85
7 0.19
8 0.14
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 3 4 13 anion
6 11 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
006AF53D00000001

> <PUBCHEM_MMFF94_ENERGY>
37.2973

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.802

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18272650169170140266
10618630 7 18410577314041424934
116883 192 18409448076665477173
12346177 29 18191303784630746988
12363563 72 18336272339516240206
12500047 106 18047472219347591628
12553582 1 18266199351218501286
12633257 1 17773894029325479298
12788726 201 18339351972864300537
13083527 12 18267575983032202272
14178342 30 18265891359625232850
14251757 17 17969478507748816869
15885798 251 18335991942908260123
16752209 62 18115297882870705873
17357779 13 18340758299675593996
17834072 14 18411692210041556222
18186145 218 11458692941652089518
21250096 35 18340203106444028575
23184049 29 18410299090513056860
23419403 2 18049407578297231644
23526113 38 17751637895408005913
23557571 272 18342172254797178096
23559900 14 18337379526751786072
3027735 51 18268145353835345127
3086196 2 18411976936656637016
31174 14 17560509716211346936
5283173 99 18261657208465322957
633830 44 11314565624762916451
6338986 31 18339082699741926119
81228 2 18337401456358765033
9709674 26 18341611460964987662

> <PUBCHEM_SHAPE_MULTIPOLES>
336.99
7.35
3.09
1.21
2.89
1.28
0.15
-4.8
-0.2
-2.29
0.3
-0.38
0.05
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
686.611

> <PUBCHEM_SHAPE_VOLUME>
194

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064061 (Serylphenylalanine)

Structure for BMDB0064061 (Serylphenylalanine)