Showing structure for FDB111788 (Asparaginylglycine)

9899050
  -OEChem-12242200593D

24 23  0     1  0  0  0  0  0999 V2000
   -0.0809   -0.5654    1.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753    1.6825   -0.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388    1.3519   -0.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0354    0.8940    0.3108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989   -1.0752   -0.4391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953   -2.5775   -0.3865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    1.8725    0.3933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3214   -1.1440   -0.5049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5169   -0.3417    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548   -0.8980    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000    1.1595   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -0.8855    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292    0.5270   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424   -0.8906   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241   -0.5881    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4147   -0.5874   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   -1.3397   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462   -2.8282    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7900   -3.1139   -0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959   -1.5571   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287   -1.1365    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819    2.8871    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    1.4190    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    2.2644   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9899050

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
159
239
146
195
28
287
172
168
228
103
65
47
91
186
245
72
265
5
232
127
183
283
185
21
225
213
163
221
194
50
272
38
247
173
69
254
269
100
278
139
220
153
119
144
264
90
109
106
49
17
270
36
223
111
96
234
259
160
67
62
206
286
58
64
134
26
199
202
108
82
113
171
250
130
276
162
141
179
217
124
13
289
30
218
246
128
242
148
89
79
125
231
41
7
122
11
31
88
196
200
6
243
229
230
204
93
188
267
198
27
281
140
192
273
158
151
4
184
244
56
165
236
43
215
18
85
137
193
261
23
107
175
78
57
48
279
44
87
203
71
35
149
226
248
97
214
180
19
167
240
197
102
15
9
176
191
46
75
53
115
177
288
147
277
156
143
40
39
251
120
142
284
121
135
112
101
73
45
210
104
51
209
211
164
81
105
20
201
68
59
241
178
282
155
84
61
25
205
66
212
22
274
2
110
77
268
145
114
76
150
10
99
170
16
92
235
262
252
55
271
3
260
80
34
224
169
138
263
95
63
136
253
275
54
256
126
285
74
12
249
70
280
118
227
152
94
207
208
216
52
258
233
132
117
222
237
8
116
131
266
238
161
86
42
32
14
257
174
129
133
182
181
83
24
37
166
255
190
98
33
60
154
187
29
189
123
157
219

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.57
11 0.57
12 0.36
13 0.66
17 0.37
18 0.36
19 0.36
2 -0.57
22 0.37
23 0.37
24 0.5
3 -0.65
4 -0.57
5 -0.73
6 -0.99
7 -0.8
8 0.33
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 7 donor
3 3 4 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00970C2A00000001

> <PUBCHEM_MMFF94_ENERGY>
16.419

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.731

> <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18261671588278950006
12491281 212 18408046216646291752
15775835 57 18335987480099947632
1741750 31 18273214175084071322
18186145 218 18057611962243131981
19973954 147 18336267933074629214
20645477 56 18342459252927797008
20653085 51 18339091388497949034
21501502 16 18411129230176571830
21524375 3 18336543794618761139
23402539 116 18268136725182718223
23557571 272 18130513040713678414
305870 269 18041835113009695938
6333449 129 18412259553804426581

> <PUBCHEM_SHAPE_MULTIPOLES>
229.11
5.52
2.12
0.82
3.03
0.3
-0.18
-2.79
-0.21
-1.35
0.27
-0.01
0.06
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
444.803

> <PUBCHEM_SHAPE_VOLUME>
136.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI