Bovine Metabolome Database: Showing structure for BMDB0064118 (Tyrosylhydroxyproline)

63842847
  -OEChem-12272223503D

39 40  0     1  0  0  0  0  0999 V2000
   -2.6553   -1.4313   -3.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677    1.9394    1.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0345   -1.3858    2.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -1.7009    1.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508   -2.5718   -0.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035    0.4569   -0.1928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748    3.6019   -0.6174 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -0.2555    0.4092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3641   -1.0087   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939   -1.2788   -1.6928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3193   -0.0414   -1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015    1.5476    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437    2.2559   -0.4096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1516   -1.1863    1.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893    2.2900    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530    0.9926    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751   -0.0172    1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361    0.8044   -0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803   -1.2149    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414   -0.3932   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635   -1.4029   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3992    0.4598    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8664   -1.9338   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1119   -0.3788   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6467   -2.1799   -1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583   -0.2908   -1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    0.7342   -2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898    1.8230   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706    2.5390    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    3.0910   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687   -2.1858   -3.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182    3.5622   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992    4.1538   -1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793   -1.9941    3.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    0.1177    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    1.5823   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372   -1.9977    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257   -0.5277   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8141   -2.5296   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 14  2  0  0  0  0
  5 21  1  0  0  0  0
  5 39  1  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 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63842847

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
28
9
4
13
22
33
15
36
10
24
11
32
29
30
35
8
14
23
27
18
37
17
34
31
16
25
26
20
6
19
2
12
3
21
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
10 0.28
11 0.3
12 0.57
13 0.33
14 0.66
15 0.14
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.08
3 -0.65
31 0.4
32 0.36
33 0.36
34 0.5
35 0.15
36 0.15
37 0.15
38 0.15
39 0.45
4 -0.57
5 -0.53
6 -0.66
7 -0.99
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 7 cation
1 7 donor
3 3 4 14 anion
5 6 8 9 10 11 rings
6 16 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
03CE2A1F00000001

> <PUBCHEM_MMFF94_ENERGY>
49.054

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.877

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 15864067714792992278
107951 10 17325507505092239414
12363563 72 18338783572766302486
12553582 1 18411421739066326990
12596599 1 17561367309263437926
12788726 201 18191298282466943600
128993 33 7853024934149706990
13764800 53 10881980323929339132
13911987 19 17682973437393816780
14863182 85 15951645190603937339
15422964 175 18189906481144965560
16945 1 18045218503593578393
17492 54 14786329939357374158
20291156 8 18271802453799070580
20361792 2 18340761628280737316
20645476 183 17463983349743127304
212916 134 15911951369532200067
21713013 43 17240490220906307666
21731516 1 18343016709676121012
23526113 38 17970045937321511267
23728640 28 17772748273515827143
238 59 17542758246635134607
539174 4 16556249738184702431
6438718 38 18127134073888153592
81228 2 18263908978098464992

> <PUBCHEM_SHAPE_MULTIPOLES>
392.86
6.5
2.91
1.99
3.47
1.92
-0.38
-4.74
-0.89
0.73
0.01
-2.13
-1.03
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
828.299

> <PUBCHEM_SHAPE_VOLUME>
220.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064118 (Tyrosylhydroxyproline)

Structure for BMDB0064118 (Tyrosylhydroxyproline)