Bovine Metabolome Database: Showing structure for BMDB0064057 (Serylhistidine)

7016093
  -OEChem-12242200173D

31 31  0     1  0  0  0  0  0999 V2000
    3.1499   -0.4228    1.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871   -0.4028   -1.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576    2.8325    1.0449 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1382    3.0397   -1.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    0.0922    0.1727 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -2.9980   -0.7865 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9290   -0.3988    1.2401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6613   -1.4211   -0.5903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    1.2757   -0.3125 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9716   -1.8461    0.1387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5056    1.4478    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980   -0.6550   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099    0.2512    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -1.5198    0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728    2.5047   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -0.3665   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6866   -1.4130    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3045    1.1360   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452   -2.1879    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689    1.6417    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087    2.3329   -0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235   -0.1476    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -1.2525    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676   -2.3751    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310   -3.8239   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -2.7731   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915   -3.2732   -1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7943   -0.1910    2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6472   -0.1294   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267   -2.1047    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    0.3684    1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  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 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 13 16  2  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
7016093

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.68
10 0.56
11 0.18
12 0.57
13 -0.33
14 0.28
15 0.91
16 0.08
17 0.04
2 -0.57
22 0.37
25 0.45
26 0.45
27 0.45
28 0.27
29 0.15
3 -0.9
30 0.15
31 0.4
4 -0.9
5 -0.73
6 -0.85
7 0.03
8 -0.57
9 0.19

> <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 donor
1 6 cation
1 6 donor
1 7 donor
3 3 4 15 anion
3 7 8 17 cation
5 7 8 13 16 17 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>
4

> <PUBCHEM_CONFORMER_ID>
006B0E9D00000001

> <PUBCHEM_MMFF94_ENERGY>
23.0424

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.952

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 16951106392917041986
12400796 359 18341321219970516690
12553582 1 18339094713145624943
13083527 12 18197476606038652353
17834072 14 18264188284337321187
20361792 2 18410297969379029655
20645477 70 18263636441718362895
20671657 53 18187636994924688387
20711985 327 18342736308161620426
21524375 3 17693943302951908669
21665056 4 16825031737762687319
21731516 1 18339939142386295135
2255824 54 18193288596192035469
232386 152 18335426703420849823
23419403 2 17607489614551307244
23557571 272 18124590886682366900
2748010 2 18198902500626046487
5902787 121 18261110759717704147
6338986 31 18337670811058799791
7364860 26 18340207513122393065
81228 2 17906175053139465441
81539 233 17900260002709904669

> <PUBCHEM_SHAPE_MULTIPOLES>
306.45
5.84
3.21
1.3
2.82
1.8
0.02
-4.7
-1.24
-1.93
0.36
-0.5
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
623.372

> <PUBCHEM_SHAPE_VOLUME>
179

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064057 (Serylhistidine)

Structure for BMDB0064057 (Serylhistidine)