Bovine Metabolome Database: Showing structure for BMDB0063802 (Asparaginyl-Proline)

14354813
  -OEChem-09042101363D

31 31  0     1  0  0  0  0  0999 V2000
    0.6205    1.4551   -0.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021    2.1338    0.4879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7513    0.7830   -1.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371   -0.6295    1.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -0.4171    0.0460 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490   -0.6560   -2.4061 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.1205    0.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7628    0.2327    0.8221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5701   -0.9142    1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000   -2.0368    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   -1.8478   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372    0.2442   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -0.6194   -0.9916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5786    1.0493   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739   -0.0024   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    0.1044    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103    0.8833    1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222   -0.6687    1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -1.2227    2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691   -3.0292    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -1.8992   -0.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702   -2.3848    0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -2.1866   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -1.6307   -0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9257    0.9932   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366   -0.6198   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -1.1262   -2.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432   -1.2018   -2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395    2.6824   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5243    1.3069    1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270    1.7120    0.1516 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  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 16  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  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>
14354813

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
60
50
100
73
116
62
109
115
71
68
128
141
54
133
131
42
91
79
90
129
139
22
105
102
78
117
111
3
76
118
107
38
85
125
104
66
119
17
40
106
29
30
16
113
45
86
135
26
48
140
121
114
14
20
93
83
36
28
89
6
13
138
55
5
112
134
77
120
58
25
92
137
12
39
64
72
98
18
37
110
123
21
142
59
15
52
88
35
69
9
103
19
32
132
74
33
75
7
61
126
84
31
95
56
57
53
65
96
81
46
130
82
67
136
108
43
8
127
97
122
87
80
94
99
63
34
44
51
70
4
27
101
49
47
10
41
23
124
11
1
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
11 0.3
12 0.57
13 0.33
14 0.66
15 0.06
16 0.57
2 -0.65
27 0.36
28 0.36
29 0.5
3 -0.57
30 0.37
31 0.37
4 -0.57
5 -0.66
6 -0.99
7 -0.8
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 cation
1 6 donor
1 7 donor
3 2 3 14 anion
5 5 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>
2

> <PUBCHEM_CONFORMER_ID>
00DB097D00000002

> <PUBCHEM_MMFF94_ENERGY>
30.6494

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.727

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 16298662768241488590
12119455 92 17489013878252207390
12382932 28 18334290946764484170
12500047 106 18410295766113671150
12932764 1 17458357341869366652
13083527 12 17833823146614895303
13296908 3 18409174311571689902
13296909 8 18114454651793795654
13571099 52 18200310996738741437
15219456 202 18059866051606857886
15279308 16 18131071528190804272
15309172 13 17131833213663791884
15852999 172 18131348574961475951
16945 1 18265074546808010907
18175812 5 18201723942426784892
18186145 218 17984714324437398981
19049666 15 17914919550719306158
20361792 2 15285351830202845654
20645464 45 18201447960286159547
20645477 70 14346065473580374610
20715346 28 18059308607527203486
21524375 3 17823413791463512397
21639500 275 16200430252206671674
232386 152 18041006175779001894
23402539 116 18339909490222136741
23419403 2 13323437307756078543
23493267 7 18338252495912689420
23557571 272 18269855214337504333
23559900 14 18267037076622222350
23598291 2 17023488385518468974
2748010 2 18196958611518799367
3286 77 13335035892697829469
45790113 50 14780133903772273437
6992083 37 16588022398696017999
7615 1 17386015025811895134
77492 1 17313114076401545894
81228 2 18264793089127246683
88987 49 18335436654807281911

> <PUBCHEM_SHAPE_MULTIPOLES>
290.85
6.05
1.76
1.51
3.53
0.01
0.47
-1.32
-1.95
-1.73
-0.15
0.66
0.21
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
592.307

> <PUBCHEM_SHAPE_VOLUME>
168.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063802 (Asparaginyl-Proline)

Structure for BMDB0063802 (Asparaginyl-Proline)