Bovine Metabolome Database: Showing structure for BMDB0063821 (Aspartyl-Proline)

14647618
  -OEChem-09042101373D

30 30  0     1  0  0  0  0  0999 V2000
    0.6795   -0.3847   -1.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6717   -2.1980   -1.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -1.7867    0.9211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092   -1.7329   -0.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -0.9170    1.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930    0.6338   -0.0901 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    2.5082   -0.8737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046    0.0195   -0.6170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1440    0.8422   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709    1.3444    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045    1.5864    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540    0.4297   -0.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701    1.2761   -0.1015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0297   -1.3975   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910    0.5328   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8654   -0.7563    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794    0.0373   -1.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701    0.2763    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3577    1.6995   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739    2.2431    1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    0.5663    2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537    2.6007    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711    1.4245    1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    1.5101    0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    1.1379    0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1102    0.3032   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317    3.1070   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098    3.0345   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -3.1310   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741   -2.5695    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14647618

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
11 0.3
12 0.57
13 0.33
14 0.66
15 0.06
16 0.66
2 -0.65
27 0.36
28 0.36
29 0.5
3 -0.57
30 0.5
4 -0.65
5 -0.57
6 -0.66
7 -0.99
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 cation
1 7 donor
3 2 3 14 anion
3 4 5 16 anion
5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00DF814200000002

> <PUBCHEM_MMFF94_ENERGY>
28.098

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.861

> <PUBCHEM_SHAPE_FINGERPRINT>
12202030 40 15719396139526153480
12251169 10 18341334413835892768
12507560 14 18266457616149882725
12553582 1 18115864093116125410
12592029 89 17897719869568425913
12932764 1 18113905965405964380
13538477 17 18341619230260281937
14144814 61 18410295778697873136
14713566 1 18342166735901313747
15076042 46 18272932717350513568
15375462 189 17822292323746446818
15775835 57 18113343002530451208
15852999 172 17631453363093855565
16945 1 18201447921784616661
17990270 104 18409728495470577398
18511873 20 18338234860444844561
18981168 100 12319473051280606747
20361792 2 17822290137470955740
21501502 16 18340492282513177525
22445834 79 18335143098103333216
232386 152 18336554845516898926
23402539 116 17917417689110370965
23419403 2 16969069259981560675
23552423 10 18190463950772864501
23559900 14 18201708562064761736
23598291 2 18334023799572079597
23598294 1 18128834099464331067
25610 171 17346601880452667993
6992083 37 18338522928075236496
7364860 26 18338797939600946340
74978 22 18408045117024134653

> <PUBCHEM_SHAPE_MULTIPOLES>
289.96
5.36
2.22
1.23
1.83
0.21
-0.14
1.29
-0.62
-0.39
0.09
0
0.03
-1.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
592.132

> <PUBCHEM_SHAPE_VOLUME>
167.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063821 (Aspartyl-Proline)

Structure for BMDB0063821 (Aspartyl-Proline)