Showing structure for FDB111972 (Lysylglutamine)

196305
  -OEChem-12282218393D

41 40  0     1  0  0  0  0  0999 V2000
    0.5480   -1.3001   -1.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060    2.3199    1.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888    3.1258   -0.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0938   -0.7118   -0.9502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738   -0.0995    0.1374 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -3.2723    0.4824 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7014    1.3580   -0.1529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5260   -0.5205    1.3026 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071   -1.7164    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101   -1.8783    0.5580 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2927   -0.2661    0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200    0.8060   -0.6061 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7960   -0.1669    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229    0.2214   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969   -1.0861   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459    0.1212    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2728    1.2835    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925    2.1885    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330   -0.4063    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -2.3302    0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291   -2.1024   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164   -1.5156    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571    0.3586   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726    0.1320    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    0.9449   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162   -0.5906   -0.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417   -0.7681    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4435   -0.7711   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0640    0.8536   -1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621   -0.0033    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620   -0.5550    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544    1.1018    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7324    1.8868   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750    1.7096    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211   -3.8342    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   -3.3456    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0142    2.3235   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176    0.8228    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5628    3.2311    1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4771   -0.8674    1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968   -0.2639    2.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 18  1  0  0  0  0
  2 39  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 30  1  0  0  0  0
  6 10  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 17  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 19  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
196305

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.33
12 0.36
15 0.57
16 0.06
17 0.27
18 0.66
19 0.57
2 -0.65
3 -0.57
30 0.37
35 0.36
36 0.36
37 0.36
38 0.36
39 0.5
4 -0.57
40 0.37
41 0.37
5 -0.73
6 -0.99
7 -0.99
8 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 7 cation
1 7 donor
1 8 donor
3 2 3 18 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0002FED100000001

> <PUBCHEM_MMFF94_ENERGY>
16.8427

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.883

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18260263062028014078
10670039 82 18188503385140914748
11458722 120 8718830911624174663
12916748 109 18410294701541705588
14341114 328 18343021068899283891
14787075 74 18408599292348918138
15531645 54 10087644796898805267
17834072 8 11167944653797281218
20286276 3 17977950085668941315
21652331 79 18411415112069069204
23559900 14 17831850261846076314
25610 137 18410571743347347195
474229 33 18335138708810657242
5104073 3 18116712919801862024
5486654 2 18408605889439835806
59682541 35 18188494695319151272
6333272 397 18334293154715414066

> <PUBCHEM_SHAPE_MULTIPOLES>
347.61
12.01
2.78
1.01
6.24
0.37
-0.1
2.4
1.22
0.74
0.28
-0.71
-0.1
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.674

> <PUBCHEM_SHAPE_VOLUME>
210.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI