Bovine Metabolome Database: Showing structure for BMDB0063808 (Asparaginyl-Gamma-glutamate)

131750734
  -OEChem-09042101373D

34 33  0     1  0  0  0  0  0999 V2000
   -0.3446   -1.9470   -1.3302 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649   -2.1849   -0.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4915   -0.9830    1.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4326    1.2760    1.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695    2.0941    0.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792   -0.5743    0.1064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401    1.6332   -1.1508 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511   -1.5914    1.3875 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0328    2.7516   -0.7642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7463   -0.5375   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674   -0.1053   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0217    0.2542   -0.6730 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1738   -0.5256    0.8965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2688   -0.9875   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    0.4990    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -1.1958    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3416    0.2800    0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2816    1.8441   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5708   -0.4992   -2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   -1.5964   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072    0.9209   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6300   -0.1178    0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8735   -0.2171   -1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937   -0.0554    1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    0.1212   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372    0.6965    0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001    0.2417    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8428    2.0918   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490    1.6381   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -2.2264    1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748   -1.1906    1.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480    2.5231   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6897    3.6904   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847   -0.9894    2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  2  0  0  0  0
  3 17  1  0  0  0  0
  3 34  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 18  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131750734

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
19
14
37
40
36
12
25
50
63
32
55
70
30
53
24
21
77
64
33
38
56
23
20
6
11
7
75
62
9
44
46
10
22
34
79
52
49
73
42
18
72
28
35
3
67
74
60
57
66
5
31
8
71
15
17
26
58
78
45
43
61
4
39
54
48
59
69
27
65
76
51
68
41
2
16
29
47

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
11 0.06
12 0.33
13 0.33
14 0.57
15 0.06
16 0.57
17 0.66
18 0.57
2 -0.57
27 0.37
28 0.36
29 0.36
3 -0.65
30 0.36
31 0.36
32 0.37
33 0.37
34 0.5
4 -0.57
5 -0.57
6 -0.49
7 -0.99
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 donor
1 7 cation
1 7 donor
1 8 cation
1 8 donor
1 9 donor
3 3 4 17 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
9

> <PUBCHEM_CONFORMER_ID>
07DA5B4E00000001

> <PUBCHEM_MMFF94_ENERGY>
23.5691

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.96

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17968927708722456300
10681291 71 18338524169774342580
10980938 120 18411693322696587708
11045977 3 17822008696727441483
11545043 162 16950558831430515459
12644460 14 18333730221841414538
13583140 156 17750218236802272719
14123260 362 17489873743494959283
14251764 38 18263357006397983141
14251764 75 18124604334036080112
14289901 80 17240771691793383071
15342168 16 18272657839950056437
18186145 218 18060421274655833031
19752476 56 17130986632787295856
21065199 12 17894911836708150923
21503847 285 18340776948602992898
23559900 14 16805321046272717678
474 4 18343301448833413647
4921388 177 13901901246250024645
4990 188 13758355578731122998
602551 16 15864076489500251712
633830 44 17917439666188947415
90127 26 18260831454010584343
960060 61 9799689290148473267

> <PUBCHEM_SHAPE_MULTIPOLES>
321.16
10.76
2.35
1.26
5.66
0.86
-0.2
3.72
-2.69
-2.72
0.43
0.92
-0.14
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.777

> <PUBCHEM_SHAPE_VOLUME>
190.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063808 (Asparaginyl-Gamma-glutamate)

Structure for BMDB0063808 (Asparaginyl-Gamma-glutamate)