Showing structure for FDB111815 (Aspartyl-Serine)

13932398
  -OEChem-09042101373D

27 26  0     1  0  0  0  0  0999 V2000
    3.1147   -1.7561   -0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818   -0.4172    1.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2787    2.0639    0.4385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    0.9765   -1.5050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908    1.1590    0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940    1.6795   -0.7681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -0.2500   -0.2244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -2.4101   -0.8131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5603   -0.9604   -0.6881 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8465    0.1640    0.5635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5295   -0.5098    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9914   -0.6472   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762   -1.0265    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779    1.0922   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1930    0.8421   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -0.4883   -1.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803    0.7232    1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   -0.3826   -1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7180   -1.0138   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -1.1214    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952   -1.7011    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625   -0.7021    1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756   -2.8624    0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443   -2.6347   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221   -2.0602   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    2.6514   -0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2022    2.1293    0.9519 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 11  2  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6 15  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  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
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13932398

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
125
162
29
115
99
60
161
15
184
40
182
93
78
149
86
101
109
106
104
9
118
72
17
44
183
169
142
73
7
47
140
172
135
136
12
152
128
157
145
116
55
59
137
23
165
186
14
163
141
126
51
121
166
52
117
57
66
41
26
24
62
82
36
139
146
4
70
58
95
18
176
178
45
111
160
110
120
8
94
155
63
181
170
87
153
64
119
75
154
43
185
147
74
114
35
69
84
31
80
134
167
127
34
20
173
16
138
151
46
133
53
123
129
2
85
177
27
179
180
39
148
103
5
159
168
164
77
150
56
19
49
174
71
175
22
28
92
54
37
158
50
65
10
122
21
143
130
171
98
108
91
88
61
25
6
124
83
105
33
96
132
11
144
67
156
68
107
100
112
38
3
131
42
90
13
48
113
79
76
32
81
97
102
30
89

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
10 0.36
11 0.57
12 0.06
13 0.28
14 0.66
15 0.66
18 0.37
2 -0.57
23 0.36
24 0.36
25 0.4
26 0.5
27 0.5
3 -0.65
4 -0.57
5 -0.65
6 -0.57
7 -0.73
8 -0.99
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
3 3 4 14 anion
3 5 6 15 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00D4976E00000001

> <PUBCHEM_MMFF94_ENERGY>
18.8761

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.019

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18338790118016958126
10980938 120 18260546736138600628
11715629 250 18337665429385935924
12173636 292 18341326781932085855
12491281 212 18409169926236000969
12932764 1 18271529813501665258
14144814 61 18410006667358714629
15775835 57 18410014351118835481
1741750 31 18272650185838228585
18186145 218 17894625929109081795
18511873 20 18339634530173107490
18522853 266 18272364304272980286
19422 9 18334855026326199483
200 152 10015579489046677784
20279233 1 15051728698749138926
20645476 183 18201720694957197374
20645477 56 18342457092427573161
20653085 51 18408605829552685499
20711983 171 18343018895877687349
20711985 344 16056059964395452170
21501502 16 18339915008590700878
21524375 3 18340480059447690199
22094290 62 18335693884635577562
23557571 272 17916025857170123192
23559900 14 17775278353768777754
23598291 2 18335689559925790278
3248919 1 17531802584053497322
58051976 100 18412265034061812367
7364860 26 18412541007844351386
74978 22 18272654558268013942
7615 1 18265309850516991958
93112 12 18412823590448039766
9882013 296 14057014852826744981
9939556 21 18411127043938043318

> <PUBCHEM_SHAPE_MULTIPOLES>
263.52
6.74
1.97
1.11
0.95
0.17
0.05
-2.42
0.15
-0.33
-0.33
-0.17
0
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
516.203

> <PUBCHEM_SHAPE_VOLUME>
156.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI