Bovine Metabolome Database: Showing structure for BMDB0063792 (Asparaginylcysteine)

54338059
  -OEChem-12242200553D

28 27  0     1  0  0  0  0  0999 V2000
    3.5636   -1.7904   -0.6702 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -0.7409    1.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    1.6613   -1.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    1.8006    0.4309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6664    1.6975   -0.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394   -0.2057   -0.1798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782   -2.2942   -0.9997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384    0.9629    0.4623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433   -0.8926   -0.6091 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9272    0.1336    0.5702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9457   -0.6770   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446   -0.6182    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071   -1.0906    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998    1.2722   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701    0.7815   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953   -0.2625   -1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852    0.5234    1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297   -1.0565    0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860   -1.2160   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924   -0.1605   -1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   -1.8838    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260   -0.8227    1.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764   -2.4166   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832   -2.5416   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287   -2.7811   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2029    0.1906    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0525    1.8877    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6943    2.4007   -1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54338059

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
125
146
45
145
104
53
98
4
20
24
78
83
70
73
109
11
48
82
52
155
50
101
23
61
34
110
65
26
135
150
153
120
147
5
94
126
28
77
91
124
88
89
68
87
105
15
112
122
149
100
139
121
140
10
9
117
131
56
134
143
66
31
114
103
36
25
102
79
81
129
99
42
144
127
137
55
74
85
151
43
7
16
18
118
133
22
115
41
132
49
35
80
72
136
12
123
97
54
93
152
46
39
106
30
84
95
67
59
44
138
86
21
2
154
63
58
107
13
33
6
14
128
148
69
90
62
76
92
71
111
37
27
75
108
51
130
40
29
116
38
96
141
119
3
142
57
113
17
64
32
60
47
19
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.41
10 0.36
11 0.06
12 0.57
13 0.23
14 0.66
15 0.57
2 -0.57
20 0.37
23 0.36
24 0.36
25 0.18
26 0.37
27 0.37
28 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.73
7 -0.99
8 -0.8
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
1 8 donor
3 3 4 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
6

> <PUBCHEM_CONFORMER_ID>
033D220B00000001

> <PUBCHEM_MMFF94_ENERGY>
22.5969

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.732

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18411415090172246150
11715629 250 18337946900099269308
12500047 106 18059565940656377346
12932764 1 17845089747659631474
14115302 16 17775001271662701002
15536298 74 18409165502330067236
15775835 57 18410856585694819817
18186145 218 18113331998903438091
18511873 20 18340200791525175938
18522853 266 18130219453950623454
18619055 16 18060420226773372826
20279233 1 14333407861013401966
20645476 183 17988361593163572558
20645477 56 18342172310325979713
20653085 51 18409169896150202475
20711983 171 18272366494853520069
20711985 344 15553630451029521970
21524375 3 18341608171262703171
22094290 62 18336822000761375651
22485316 2 8430305832281057377
23402539 116 17560505197863442577
23557571 272 17844531212900837820
23559900 14 17632289056830598650
23598291 2 18338219544808173766
3248919 1 17822846623371995986
474 4 17823132483373334796
58051976 100 18412546496311980655
58051976 378 18122620823691263110
633830 44 18260265227065837155
7364860 26 18342457045762889192
74978 22 18342460343934159006
7832392 63 18410009974589274628
81228 2 15648757044300289123
93112 12 18341894086781995358
9882013 296 13118294667377755423
9939556 21 18412536630735035366

> <PUBCHEM_SHAPE_MULTIPOLES>
274.12
7.57
2.09
1.06
2.94
0.01
-0.1
1.88
0.05
-1.11
0.58
-0.27
-0.14
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
522.591

> <PUBCHEM_SHAPE_VOLUME>
169

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063792 (Asparaginylcysteine)

Structure for BMDB0063792 (Asparaginylcysteine)