Bovine Metabolome Database: Showing structure for BMDB0063834 (Cysteinyl-Histidine)

18218196
  -OEChem-09042101373D

31 31  0     1  0  0  0  0  0999 V2000
   -4.7536    0.1982   -0.0835 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535    0.2106   -1.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331   -2.6080    0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -3.5503   -0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924   -0.1744    0.4865 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906    1.2671    0.3590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856    2.7201    0.3975 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447    1.2575   -0.4853 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3070   -1.1704   -0.0459 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6461   -1.1760    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543   -0.0473    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3621    1.4812    0.4879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5621    0.4411   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229   -2.5549    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7540    1.7206   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254   -0.0279   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369    2.0128   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4615   -0.9504   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790   -2.1186    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -1.1139    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449    0.0372    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    1.1822    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938    2.0633   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2900    2.4858    0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110    1.6252    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -0.8730   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991    2.6033    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786    3.4683    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007    3.0921   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9008   -3.5173    0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8532    0.7321   -0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 31  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 26  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18218196

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.41
10 0.18
11 -0.33
12 0.33
13 0.57
14 0.66
15 0.23
16 0.08
17 0.04
2 -0.57
21 0.37
25 0.27
26 0.15
27 0.36
28 0.36
29 0.15
3 -0.65
30 0.5
31 0.18
4 -0.57
5 -0.73
6 0.03
7 -0.99
8 -0.57
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0115FCD400000001

> <PUBCHEM_MMFF94_ENERGY>
20.2155

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.807

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18335133168766737725
10922049 32 18412830165948063351
12173636 292 18411978100191912676
13764800 53 18335423516560248234
14123255 52 18410008819079723388
14787075 74 18341046402541092455
15342168 16 18259990370264880845
15490181 8 18267012877969633866
15775835 57 18259985972497619252
17134986 127 18409450254630445486
1741750 31 18411694418034385674
20510252 161 18268997659676680242
20645477 56 18339360876743240992
20671657 1 18193840344918455182
21499 59 18409442557911875101
21524375 3 18334856082766692178
23402539 116 18271236213837455532
23557571 272 18052832622000795876
23559900 14 17907567035556159403
23566358 27 18198341758787417103
25 1 18339924801321610644
2637199 183 18338243678281605028
3060560 45 18339359643865840806
458136 41 18269004106792006059
474 4 18338515210245677129
474229 33 18409730694773466219
58051976 378 18341326674510482295
6333272 397 18409730634168865099
633830 44 18200315407775812069
7364860 26 17980482265358487487
7832392 63 18335701697888113660
81228 2 17902220440663863794
81539 233 18265049146196972439
8272917 22 18124035629094805817

> <PUBCHEM_SHAPE_MULTIPOLES>
316.17
7.54
3.23
0.82
1.07
2.19
-0.11
-4.88
-0.66
0.14
0.08
0.14
0.03
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.327

> <PUBCHEM_SHAPE_VOLUME>
188.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063834 (Cysteinyl-Histidine)

Structure for BMDB0063834 (Cysteinyl-Histidine)