Bovine Metabolome Database: Showing structure for BMDB0064117 (Tyrosylglycine)

7021853
  -OEChem-12282203303D

31 31  0     1  0  0  0  0  0999 V2000
    2.5278    1.4246   -1.2345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8655   -1.8295   -0.1447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6539   -2.9039    0.2566 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3092    0.6745 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316    3.3701    0.6716 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6506   -0.1961    0.1784 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    2.1256    0.5888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2509    2.5004   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    1.3415   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394    1.1025   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513    0.5192   -1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546    1.1224    1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -0.5512   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484    0.0519    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592   -1.3386   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935   -0.7851   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900   -2.6446    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0089    1.7670    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013    3.3237    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239    2.8887   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    4.0806    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831    3.7903   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    3.1788    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    0.6937   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247    1.7673    1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -0.3601    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1702   -1.1956   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6063   -0.1255    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240   -1.3657   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441   -1.1858   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7607   -2.3010   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 16  1  0  0  0  0
  2 31  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
7021853

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
13
2
16
17
14
20
6
5
8
3
19
11
4
12
18
7
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.57
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.19
16 0.08
17 0.91
2 -0.53
21 0.45
22 0.45
23 0.45
24 0.15
25 0.15
26 0.37
27 0.15
28 0.15
3 -0.9
31 0.45
4 -0.9
5 -0.85
6 -0.73
7 0.56
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
3 3 4 17 anion
6 9 11 12 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
006B251D00000001

> <PUBCHEM_MMFF94_ENERGY>
31.2498

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.725

> <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 17765986208306672719
12507560 14 17981891831007963441
12553582 1 18196096529798648294
13583140 156 18123219972261766417
14081887 123 17690819187286505754
14178342 30 18343294864353475192
14251705 54 18409162177904346786
14787075 74 17051048997747297413
15209289 33 18271252745583568812
15375462 189 18339658745135067968
16945 1 18340485685485868605
20291156 8 18194407688707712430
20645477 70 18262785402422271151
21731516 1 18268434537935051502
22445834 79 18343031012054516081
23728640 28 17112683796594399259
257057 1 18266449910872694872
33824 294 18194115455006613391
81228 2 17328572926573124666
8199 65 18265895945943488007

> <PUBCHEM_SHAPE_MULTIPOLES>
316.41
5.08
3.91
1.06
1.64
0.4
-0.14
3.23
0.27
-3.37
0.88
0.27
-0.13
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.095

> <PUBCHEM_SHAPE_VOLUME>
181.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064117 (Tyrosylglycine)

Structure for BMDB0064117 (Tyrosylglycine)