Bovine Metabolome Database: Showing structure for BMDB0064016 (Phenylalanylalanine)

5488196
  -OEChem-12282205103D

33 33  0     1  0  0  0  0  0999 V2000
   -0.7847    1.7880    1.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622   -1.8790   -1.2978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759   -2.3833    0.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    0.5435   -0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    3.5132   -0.7016 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136    2.0762   -0.6246 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8124    1.8343   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609    0.3676    0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612    1.4777    0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130   -0.1677    0.2875 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8448   -0.3286    1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894   -0.2532   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8215    0.6001    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776   -1.5758   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663   -1.6829    1.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107   -1.6076   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991   -2.3224    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    1.6515   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    2.3408   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992    2.2871    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2377   -0.2737    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901    0.3535   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441    3.6703   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554    3.9610   -1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618    0.1583    2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336    0.2945   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6299    0.0821    0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    1.6046    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1258    0.7098   -0.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256   -2.2390    2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028   -2.1059   -1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0495   -3.3768    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976   -2.7974   -1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 14  1  0  0  0  0
  2 33  1  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5488196

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
14
34
26
48
40
37
5
43
33
25
23
47
41
16
18
30
46
51
20
42
3
31
39
50
22
15
24
28
9
6
52
13
2
35
10
49
8
38
44
45
36
29
19
7
32
11
17
27
21
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.36
11 -0.15
12 -0.15
14 0.66
15 -0.15
16 -0.15
17 -0.15
2 -0.65
22 0.37
23 0.36
24 0.36
25 0.15
26 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.5
4 -0.73
5 -0.99
6 0.33
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 donor
1 5 cation
1 5 donor
3 2 3 14 anion
6 8 11 12 15 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>
2

> <PUBCHEM_CONFORMER_ID>
0053BE4400000001

> <PUBCHEM_MMFF94_ENERGY>
31.465

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 16021452582434376282
11321824 6 17686323283823317026
11725454 13 13914042105183405190
12400797 292 18337399351966857426
12553582 1 18336546019047972987
13931106 250 17828746366480325716
14178342 30 18196360636064926705
14251705 54 18338519771448542171
14251711 518 18340762736414272934
15375462 189 18334866029852868995
16752209 62 18048866399791080549
18186145 218 11530753769816189503
20291156 8 18410860953502376043
20442098 301 18201435930177787079
20645477 70 18048590719031304967
21634736 98 18262250910917034486
21731516 1 18336827502756919714
2255824 54 17974571600037963709
23402539 116 18408039633099853882
23557571 272 18055627327303095114
23598291 2 18265913495702404301
23728640 28 17253131048440069466
238 59 17758957417128445379
314173 41 18335990830364017807
34934 24 18409448085366291732
465052 167 17756458996335585601
7364860 26 18125723628034690873
81228 2 18196639722992088057
90525 40 17397272624932147992

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
5.9
3.28
1.16
2.53
1.15
-0.14
-4.08
0.28
0.38
0.44
-0.47
-0.15
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
658.006

> <PUBCHEM_SHAPE_VOLUME>
185.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0064016 (Phenylalanylalanine)

Structure for BMDB0064016 (Phenylalanylalanine)