Bovine Metabolome Database: Showing structure for BMDB0063759 (Alanylphenylalanine)

96814
  -OEChem-12242200313D

33 33  0     1  0  0  0  0  0999 V2000
    2.9495   -1.8718   -0.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214    1.1491    1.6727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137   -3.4574    0.4486 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515   -0.0044   -0.3400 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145    3.5289    0.2790 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -1.2922    0.1893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5243   -1.7971   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6854   -0.8484   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961    2.3490   -0.3560 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2986    1.1232    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779   -2.3153    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109   -0.9833    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9047    0.1401   -1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134    2.4753   -0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836   -0.1064    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774    1.0167   -1.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8168    0.8939    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -1.1936    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -1.9678   -1.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7948   -2.7817   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    0.0551   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899    2.2672   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356   -1.7575    1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595    0.2442   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553    1.5972   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    2.5472    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157    3.3604   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366   -0.2019    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1591    1.7952   -1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3655    4.3608   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    3.6606    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517    1.5767    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   -2.5646   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 33  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  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 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
96814

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.65
10 0.57
11 0.66
12 -0.15
13 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
21 0.37
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.57
30 0.36
31 0.36
32 0.15
33 0.5
4 -0.73
5 -0.99
6 0.36
7 0.14
8 -0.14
9 0.33

> <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 1 3 11 anion
6 8 12 13 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>
00017A2E00000001

> <PUBCHEM_MMFF94_ENERGY>
31.6656

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.657

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18050026650751521505
104564 63 17694504741171338982
12173636 292 17835804479564293789
13132413 78 18126851490920669540
13134695 92 18193545671464799543
14648413 74 18334853905244542755
14713325 29 17396713446360809248
15309172 13 18048033261913553237
16945 1 18337103480080825295
17357990 137 17274556329903730603
18186145 218 17984713469792005284
18785283 64 18261686951076475848
20097449 115 18122900932741480730
20510252 161 17404863038839897737
20671657 1 18342455962940695717
20681677 76 18335137588404129815
21041028 32 18267591191121046305
21130352 189 18195236729033075255
21524375 3 18054510480438407966
21731228 192 18049158062155845848
23175994 123 18121505648201590671
23419403 2 17464022030228761898
23526113 38 17970625182344391707
23598291 2 17988635285965270679
25 1 18269000945590503068
2748010 2 17979332193359781332
305870 269 18337952419105656484
3071541 158 18337111159629738318
31174 14 18335711529004963763
350125 39 18194965377168005578
4175511 71 18197222434063631855
6438718 38 17123659173534905821
6442390 28 17906470066137968923
68521 5 17834960772083617222
7364860 26 18410294713503551999
81228 2 17477204929716829650

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
5.67
3.66
1.09
2.9
0.46
0.1
-2.13
-0.02
-4.29
0.08
0.4
-0.18
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.209

> <PUBCHEM_SHAPE_VOLUME>
185.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063759 (Alanylphenylalanine)

Structure for BMDB0063759 (Alanylphenylalanine)