Bovine Metabolome Database: Showing structure for BMDB0063930 (Histidylproline)

152322
  -OEChem-12282218313D

34 35  0     1  0  0  0  0  0999 V2000
    0.1024    0.3151    1.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918   -2.4043    1.3184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341   -2.0635   -0.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572    0.6116   -0.0194 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010    3.1617    0.5401 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607   -0.1488   -1.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427   -1.8640   -0.0812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404   -0.2001    0.5197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6543    0.1614   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0447    0.5489   -1.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436    1.2335   -1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    0.8602    0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476    1.8604    0.0596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0463   -1.6358    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975    1.5913    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681    0.2190    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412   -0.8182    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414   -1.4284   -1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5731    0.0240    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618    1.0328    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831   -0.6492   -0.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357   -0.3524   -2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6981    1.1949   -2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9742    1.0910   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033    2.3028   -1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6898    1.8461   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    1.6826    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    2.3428    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862    3.2142    1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809    3.3147    0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3465   -3.3490    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664    0.3986   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895   -0.8937    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466   -1.9816   -2.2068 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 31  1  0  0  0  0
  3 14  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 32  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
152322

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
46
31
19
28
39
35
42
11
53
20
18
33
29
17
55
45
12
48
41
54
21
56
25
27
58
49
37
6
52
47
43
2
9
38
4
7
30
51
16
26
14
57
3
24
32
34
5
50
15
8
23
44
40
13
10
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
11 0.3
12 0.57
13 0.33
14 0.66
15 0.18
16 -0.33
17 0.08
18 0.04
2 -0.65
29 0.36
3 -0.57
30 0.36
31 0.5
32 0.27
33 0.15
34 0.15
4 -0.66
5 -0.99
6 0.03
7 -0.57
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 cation
1 5 donor
1 6 donor
3 2 3 14 anion
3 6 7 18 cation
5 4 8 9 10 11 rings
5 6 7 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0002530200000001

> <PUBCHEM_MMFF94_ENERGY>
28.7127

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.801

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18262513809606080869
11127187 94 18260555476201693886
11322862 65 18259979401466870247
12186901 62 17240481360847244461
12202030 40 18270112551787915387
12363563 72 18129942278383486038
12553582 1 18269848536043128024
12788726 201 17985554355532020136
13296908 3 18410578417726642274
14115302 16 18113900407965832844
15375358 24 18271509958131580440
16752209 62 18046615720684304169
16945 1 17968091989042102305
17834072 14 18339908321927728480
20361792 2 18130506357776493676
20645476 183 17095796608288970907
20645477 70 18273209837172442116
21069387 34 17846205679263768101
22721475 48 18272375243628074798
22802520 49 18189610721428541273
23557571 272 17896034502251840748
23559900 14 18335410233117828426
2748010 2 18338510962311797442
394222 165 13682885259888843627
598444 67 18333732399353118127
81228 2 18056199068564643144
84936 182 11378557145833879131
9709674 26 18338791333645612231

> <PUBCHEM_SHAPE_MULTIPOLES>
332.9
6.15
2.54
1.38
1.15
0.29
-0.18
-2.63
-1.37
0.16
0.46
-0.27
-0.13
1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
701.135

> <PUBCHEM_SHAPE_VOLUME>
189.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063930 (Histidylproline)

Structure for BMDB0063930 (Histidylproline)