Bovine Metabolome Database: Showing structure for BMDB0064032 (Phenylalanylvaline)

7359121
  -OEChem-12282205113D

39 39  0     1  0  0  0  0  0999 V2000
   -0.7672    2.2109    1.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6900   -2.1814   -1.0296 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6126   -2.3651    1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    0.5240   -0.2334 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056    3.7624   -0.3382 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2430    0.3582   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175   -0.2072    0.2940 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8752    2.2713   -0.4061 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2134    1.8350    0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053    1.6833    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046    0.1146   -1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4551   -0.2087    0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521    0.3481    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -1.7345    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0212   -0.4853    1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979   -0.1559   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -1.8590    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186   -1.5296   -1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8906   -2.3811   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431    1.4457   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -0.0067    1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148    2.0197   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408    2.3661   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    2.1266    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532    0.1763   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522    0.6958   -2.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128   -0.9340   -2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187    0.4296   -2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3807    0.2544    0.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3765   -0.0085    1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456   -1.2909    0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764    4.1992   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    4.1034    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730    4.1133   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -0.0905    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324    0.4990   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082   -2.5220    1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228   -1.9363   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617   -3.4507   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
7359121

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.57
13 -0.14
14 0.91
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.9
25 0.37
3 -0.9
32 0.45
33 0.45
34 0.45
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.73
5 -0.85
7 0.19
8 0.56
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 2 3 14 anion
3 6 11 12 hydrophobe
6 13 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00704A9100000001

> <PUBCHEM_MMFF94_ENERGY>
39.1232

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.726

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18051976922148346448
12553582 1 18410857620786894526
12788726 201 17916037779867845337
13140716 1 18122058977296491296
14178342 30 18054497277767073057
1420 336 18340205168033430114
14251711 518 18411979204246856086
15635459 17 18409735096508302566
16752209 62 18193546766760463917
16945 1 18334850653885981249
18186145 218 18335132077649800765
20291156 8 18341334396487095077
20600515 1 18267281210430386672
20645477 70 18339076103057339933
20871999 31 18192719951338787652
21634736 98 18335999575439847606
23557571 272 18200030613300817978
238 59 17618481612387443647
2748010 2 17975414925445742944
314173 41 18408893952880157926
34934 24 18412260662122377244
5262128 65 18271821128475343510
7364860 26 18269275827697624600
74978 22 18411136982629191631
7832392 63 18411982502565104347
81228 2 18268988691948555112
90525 40 17325782374773193536
9709674 26 18192430985923502507

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
6.47
3.32
1.26
3.31
1.75
0.17
-2.8
1.28
-1.33
-0.23
0.21
-0.26
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
737.408

> <PUBCHEM_SHAPE_VOLUME>
210.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064032 (Phenylalanylvaline)

Structure for BMDB0064032 (Phenylalanylvaline)