Showing structure for FDB022902 (N-Carboxyethyl-gamma-aminobutyric acid)

2572
  -OEChem-09032120213D

25 24  0     0  0  0  0  0  0999 V2000
   -5.4577    0.7131    0.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3658   -0.8557    0.0407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -1.3084   -0.0719 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250    1.2571   -0.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898   -0.3987    0.0240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    0.5298   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565   -0.2392    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    0.3190   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696    0.6856   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234   -0.6634    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3651   -0.0874   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536    0.0483   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944    1.1418   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927    1.2050    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010   -0.8703    0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980   -0.9200   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    0.9322   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331    0.9970    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -0.9749    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0475    1.3081   -0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575    1.3348    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -1.3212   -0.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801   -1.2756    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2915    0.1964    0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2451   -0.4209    0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 24  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  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 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2572

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
17
74
42
66
8
15
18
44
34
60
27
26
50
14
28
10
56
25
71
57
69
36
70
47
9
61
2
6
20
41
73
4
31
58
21
72
65
5
46
11
33
54
23
45
67
16
22
52
59
32
75
49
19
37
62
63
51
30
55
12
64
13
29
53
7
38
48
3
43
39
40
68
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.06
11 0.66
12 0.66
19 0.36
2 -0.65
24 0.5
25 0.5
3 -0.57
4 -0.57
5 -0.9
6 0.27
8 0.27
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 3 11 anion
3 2 4 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00000A0C00000001

> <PUBCHEM_MMFF94_ENERGY>
1.2047

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.712

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18410856589920845088
114248 4 18408603677494378328
14123238 8 18411700997460130772
1420 363 18040160616961595395
14251718 22 18410011069557787778
17834072 33 18341612658902030492
17834076 25 18410012130456894857
187816 3 15719395022987682245
20645477 70 18341615859270370838
20719005 15 18410573981178256710
20828058 44 18342458153579816415
22485316 2 18408602552497952179
23402539 116 18410851062540560933
23557571 272 17531247197379138476
42788 4 18410293605644660513
57483677 66 18408601448670518010

> <PUBCHEM_SHAPE_MULTIPOLES>
218.5
13.25
1.02
0.58
0.17
0.02
0
0.41
-0.01
0.03
0.01
-0.01
0
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
408.298

> <PUBCHEM_SHAPE_VOLUME>
135.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI