Bovine Metabolome Database: Showing structure for BMDB0063876 (Glutamylproline)

11218768
  -OEChem-12242200023D

33 33  0     1  0  0  0  0  0999 V2000
    0.1725    0.8003   -1.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878   -1.8236   -1.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -2.1009   -0.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6403   -2.2774    0.7706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5640   -0.4702   -0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513    0.6105    0.1865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213    3.0778   -0.5502 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    0.0364   -0.3314 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4862    0.1740    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086    0.1213    2.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412    0.8425    1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141    1.0144   -0.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125    1.7476    0.0435 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2044   -1.4001   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434    1.0320   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517   -0.3696    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6041   -1.0151    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883    0.5712   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9790    1.1524    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2591   -0.6006    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820   -0.9211    2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5857    2.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591    0.4535    2.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    1.9217    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686    1.8757    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720    0.9602   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509    1.6287    0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248   -0.3171    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5138   -1.0092   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687    3.5753   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927    3.6220   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192   -2.7632   -1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5225   -2.6906    0.6553 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 32  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  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 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 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11218768

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
11 0.3
12 0.57
13 0.33
14 0.66
16 0.06
17 0.66
2 -0.65
3 -0.57
30 0.36
31 0.36
32 0.5
33 0.5
4 -0.65
5 -0.57
6 -0.66
7 -0.99
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <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 17 anion
5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00AB2F5000000001

> <PUBCHEM_MMFF94_ENERGY>
26.7446

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.861

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18408044009212508215
11471102 22 17417805119622358104
12202030 40 18267299833556118546
12500047 106 17831580873081293180
12553582 1 18261122876268715529
12670545 2 17603853508381903915
14178342 30 18118394056090986792
14251745 187 18410019805627224314
14251764 30 16127271978531650974
14252887 29 18340210777429394091
15342816 4 17967809483278340267
15422964 175 18411981377621172671
15852999 172 17321223893668515308
16945 1 18190463744704156964
17834072 14 18410283731884164253
17844478 74 18130780144798706744
19049666 15 17913198776467513952
20539784 86 17275098466176629848
20626108 58 17532361153361959315
20645477 70 17901103341899436403
20671657 53 17312819403095985861
21069387 34 15647325287092871016
22112679 90 17169273637362847484
23557571 272 18337102384874766376
23559900 14 18338794490536284684
251288 83 17489586826610068399
2748010 2 17986377902731146940
276578 36 12751248007617637989
2871803 45 18409168770726501991
31174 14 17489299789307974008
314173 41 18187651366233400851
449060 23 18187089425027731169
568465 68 17987780986878854040
5902787 121 18042116717009232465
7364860 26 18048040963011779325
81228 2 18263081033416549953
88987 49 17752759135133362252

> <PUBCHEM_SHAPE_MULTIPOLES>
310.54
6.52
2.32
1.5
5.1
0.23
-0.15
-3.58
-1.15
0.88
0.51
-1.29
-0.02
1.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.51

> <PUBCHEM_SHAPE_VOLUME>
180.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063876 (Glutamylproline)

Structure for BMDB0063876 (Glutamylproline)