Bovine Metabolome Database: Showing structure for BMDB0064155 (gamma-Glutamylhydroxyproline)

118243642
  -OEChem-12272223503D

34 34  0     1  0  0  0  0  0999 V2000
    2.9490    3.1627    0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097   -1.8140   -1.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747   -2.2537    0.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671   -1.2378    1.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539   -0.9413    1.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1387    1.2644    1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1923    0.0998   -0.3347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407    0.9024   -1.4781 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5473   -0.3730   -0.5848 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4026    0.8854   -0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583    1.8090    0.4010 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1929    1.4787    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -0.6508   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526    0.0463   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.3095    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -0.9049   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7622   -0.2865   -0.6443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9431    0.1228    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812   -0.9033   -1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4356    0.7108   -0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4411    1.3383   -1.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293    1.5920    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908    1.5628    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506    2.1236   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685    0.9440   -1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360    0.3423    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677   -1.2034   -1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -1.8288   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    3.2836    0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5435   -1.0123   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198   -2.8765    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977    1.2420   -1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8184    0.6526   -2.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9652   -0.6754    2.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 15  2  0  0  0  0
  5 18  1  0  0  0  0
  5 34  1  0  0  0  0
  6 18  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  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 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
118243642

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
112
71
29
7
103
15
27
104
75
4
23
2
88
106
87
42
72
54
63
35
109
21
32
66
3
83
34
62
10
79
53
8
14
74
81
18
69
11
30
12
48
31
64
78
100
39
94
95
44
91
25
89
49
61
47
57
52
20
77
65
43
59
105
5
13
40
17
38
51
24
46
33
70
9
111
45
93
58
85
76
102
16
96
67
68
6
60
19
28
108
99
110
22
55
98
82
84
41
101
90
92
56
107
36
37
26
97
50
73
80
86

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
11 0.28
12 0.3
13 0.57
14 0.06
15 0.66
17 0.33
18 0.66
2 -0.57
29 0.4
3 -0.65
31 0.5
32 0.36
33 0.36
34 0.5
4 -0.57
5 -0.65
6 -0.57
7 -0.66
8 -0.99
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 cation
1 8 donor
3 3 4 15 anion
3 5 6 18 anion
5 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
070C413A00000001

> <PUBCHEM_MMFF94_ENERGY>
32.2579

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.013

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18262509416366629808
10646746 165 14979960241909675283
10980938 120 18338791329471938364
11552529 35 18266189507554795267
12644460 14 18335698364898364696
12916754 54 18411974776562614847
12932764 1 18333729143456632663
13296908 3 17240479204473130767
13533116 47 18113897144339814507
13583140 156 18187642535611919455
14144814 61 18201999949667450031
14289901 80 17240488034967959461
15442244 35 18343018848453835268
15653759 3 17603586309728551877
17041 49 18271804592682292686
18186145 218 18273217520900550725
19078846 21 18270965639535383520
19107657 47 18411693271288660527
192875 21 17774705512078230109
201361 129 18267301109346197196
20233049 118 17203331143361564960
20645477 70 18335968809861294639
20681677 76 18187918517430992909
21503847 285 18342749502438446728
21864079 5 18060148647580894113
22854114 111 18410291440796631108
22943178 12 17894343389233579047
23557571 272 13614236027395781635
23559900 14 17168137914649241862
5104073 3 18409449193979187331
6049 1 17749102275227921477
633830 44 17989218044270924773
7364860 26 18340477946413289054
7615 1 17774425192109878511
9971528 1 17703789163770283230

> <PUBCHEM_SHAPE_MULTIPOLES>
325.25
8.7
2.22
1.27
6.58
0.84
-0.3
0.89
-1.47
-2.81
-0.21
1.02
-0.23
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
661.051

> <PUBCHEM_SHAPE_VOLUME>
188.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064155 (gamma-Glutamylhydroxyproline)

Structure for BMDB0064155 (gamma-Glutamylhydroxyproline)