Bovine Metabolome Database: Showing structure for BMDB0064020 (Phenylalanylcysteine)

10355684
  -OEChem-12282205123D

34 34  0     1  0  0  0  0  0999 V2000
   -4.3993    0.4723   -1.1080 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467    1.6764    1.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -1.9693   -1.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9940   -2.6474    0.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2466    0.4418   -0.2247 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550    3.5074   -0.5539 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070    2.0872   -0.5336 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9496    1.9132   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762    1.4039    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270   -0.3473    0.4819 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3867    0.4675   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939    0.3402    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812   -0.2750    1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852   -0.0882   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091   -1.7659   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851   -1.6098    1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887   -1.4230   -1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -2.1838    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4135    1.6852   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    2.4787   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    2.3449    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658   -0.4509    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378    0.2868   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005    1.3522    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749   -0.2181    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706    3.6234   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    4.0105   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    0.1611    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429    0.4957   -2.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -2.2017    2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582   -1.8701   -1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5032   -3.2230    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680   -0.8426   -1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963   -2.8920   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 33  1  0  0  0  0
  2  9  2  0  0  0  0
  3 15  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  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
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10355684

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
77
62
20
90
48
32
94
7
87
99
43
96
95
50
37
60
42
55
82
83
72
97
61
53
56
27
29
89
41
14
73
28
25
79
26
9
59
92
76
47
66
30
88
31
68
57
22
78
80
84
67
6
2
36
93
38
54
15
71
10
65
69
51
5
12
19
86
44
33
4
40
34
23
13
75
85
39
91
64
24
18
8
11
49
81
17
52
46
63
74
16
35
98
45
70
21
3
58

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.41
10 0.36
11 -0.14
12 0.23
13 -0.15
14 -0.15
15 0.66
16 -0.15
17 -0.15
18 -0.15
2 -0.57
23 0.37
26 0.36
27 0.36
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.18
34 0.5
4 -0.57
5 -0.73
6 -0.99
7 0.33
8 0.14
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 3 4 15 anion
6 11 13 14 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>
009E03E400000001

> <PUBCHEM_MMFF94_ENERGY>
34.3563

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 17830724362281637946
116883 192 18338228250363919884
12400797 292 18337401555443342376
12553582 1 18337398145012611906
12670545 2 18262514784632417399
14178342 30 18124585633547448417
16752209 62 18192984916382071369
17349148 13 17988928873177043047
20291156 8 18410864264927442578
20442098 301 18129663126657274935
20600515 1 18200329739680843013
20645477 70 18411418457579541637
21069387 34 17917703617836162525
21634736 98 18262253131494189318
21731516 1 18409454652603090642
2255824 54 17975136761762405316
23557571 272 18199179591226917048
23559900 14 18342735234847415280
238 59 17687462785738956083
314173 41 18336272318019863063
3286 77 16486683667549289510
34934 24 18410008862203346340
568465 68 16772666590942813390
58051976 100 18263367057021440239
6333272 397 10303805488642714509
7364860 26 18125725835737577864
74978 22 18337390543231721269
81228 2 18269551641696254544
9709674 26 18191587673469054067

> <PUBCHEM_SHAPE_MULTIPOLES>
346.71
6.99
3.11
1.24
3.34
0.86
-0.05
-3.46
1.37
-0.07
0.17
-0.22
-0.07
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
696.231

> <PUBCHEM_SHAPE_VOLUME>
204.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064020 (Phenylalanylcysteine)

Structure for BMDB0064020 (Phenylalanylcysteine)