Showing structure for FDB111787 (Asparaginylglutamic acid)

7019991
  -OEChem-12242200573D

33 32  0     1  0  0  0  0  0999 V2000
    1.3590   -0.5462   -1.4902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655    3.1277   -0.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178    2.5389    1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8035   -1.6133    0.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763   -1.4926   -1.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    1.1278    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354    0.2964    0.2948 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -2.3827    1.0592 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4842   -0.1670   -0.5295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    1.0233   -0.4752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0643    0.1650   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -1.0843    0.7635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8917   -0.3628    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656   -0.4339   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997   -1.2858    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976    2.2792    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723   -1.2136   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938    0.0238   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563    1.3496   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254   -0.6912   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266    0.7462   -1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885   -0.4725    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444    0.3010    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805    0.4808    0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576   -0.9755    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077   -1.9073   -0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0994   -1.8013    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -2.9542    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -2.2535    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778    3.9478    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8984   -1.0897   -0.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0679    0.6209   -0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5801   -2.1501    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 18  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7019991

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.36
12 0.33
13 0.06
14 0.57
15 0.06
16 0.66
17 0.66
18 0.57
2 -0.65
23 0.37
28 0.36
29 0.36
3 -0.57
30 0.5
31 0.37
32 0.37
33 0.5
4 -0.65
5 -0.57
6 -0.57
7 -0.73
8 -0.99
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
1 9 donor
3 2 3 16 anion
3 4 5 17 anion

> <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>
4

> <PUBCHEM_CONFORMER_ID>
006B1DD700000001

> <PUBCHEM_MMFF94_ENERGY>
24.6891

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.017

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18187921858709690676
10366900 7 18334017211508777642
11806522 49 18187083962040340270
12553582 1 18340192086006443887
14252887 29 18130238128563378375
14787075 74 18263641930185186294
15099037 8 18045208354311603547
15375462 189 18410852196280415307
15527383 91 18272376416686903369
18222031 100 17845638361402505135
200 152 18259984876996057215
20510252 161 18341050722582068051
21069387 34 15068893106235425162
23402539 116 18410572885671608566
23557571 272 18272094863688865116
23559900 14 18050551964075320218
23598288 3 18127399069075219613
25610 137 18409728477989956272
2871803 45 18335414668901471754
312423 11 18336270024977189146
474229 33 18260547857463038866
5104073 3 18268986497742292306
5283173 99 18188756250902798557
5486654 2 18335143136953568374
6430166 295 10015867582562911599
81228 2 18197509428637800737

> <PUBCHEM_SHAPE_MULTIPOLES>
320.27
9.28
2.59
1.08
2.58
1.69
-0.02
-4.44
-0.77
-2.02
0.67
-0.36
-0.09
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.65

> <PUBCHEM_SHAPE_VOLUME>
189.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI