Bovine Metabolome Database: Showing structure for BMDB0064023 (Phenylalanylglycine)

6992303
  -OEChem-12282205083D

30 30  0     1  0  0  0  0  0999 V2000
    1.1524    2.3887   -1.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444   -2.2600    0.2300 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0962   -1.3498    0.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493    3.6325    0.7066 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3369    0.5380    0.1836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244    2.1420    0.6049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7547    1.6906   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975    0.1885   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    1.7217   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541   -0.4948   -1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697   -0.4794    1.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881   -0.0525   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -1.8824   -1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -1.8671    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1598   -2.5686   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -1.3473    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097    1.7766    1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946    2.1079    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638    2.0956   -1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259    3.9564    1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567    4.0765   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201    3.9924    1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096    0.0285   -2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143    0.0581    1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    0.0579    0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325   -0.2510   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968    0.6866   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419   -2.4287   -2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0476   -2.4015    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620   -3.6491   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
6992303

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 -0.15
11 -0.15
12 0.19
13 -0.15
14 -0.15
15 -0.15
16 0.91
2 -0.9
20 0.45
21 0.45
22 0.45
23 0.15
24 0.15
25 0.37
28 0.15
29 0.15
3 -0.9
30 0.15
4 -0.85
5 -0.73
6 0.56
7 0.14
8 -0.14
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
3 2 3 16 anion
6 8 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
006AB1AF00000001

> <PUBCHEM_MMFF94_ENERGY>
29.2064

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.65

> <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18272364257001778007
12553582 1 18339931501412869062
14081887 123 18198038349496602298
14251711 518 18411135840020652478
14817 1 15293729090466545269
15209289 33 17477780433844099068
15375462 189 18194698174319692048
20291156 8 18409736187698982174
20871998 184 18198343944476870692
21731516 1 18341056331730287398
22445834 79 17837787977318815395
23728640 28 18123178005213312930
257057 1 18268697462932043477
44249140 249 17753879821023462029
81228 2 18193826055672635008

> <PUBCHEM_SHAPE_MULTIPOLES>
301.7
4.8
3.68
1.09
2.66
1.96
-0.16
-4.13
0.85
0.69
0.43
-0.39
-0.08
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
616.524

> <PUBCHEM_SHAPE_VOLUME>
173.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064023 (Phenylalanylglycine)

Structure for BMDB0064023 (Phenylalanylglycine)