Milk Composition Database: Showing structure for BMDB0062573 (Pretyrosine)

439319
  -OEChem-12262200333D

29 29  0     1  0  0  0  0  0999 V2000
   -3.5643    1.8474    0.1502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986   -2.6340   -1.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071   -2.4817    0.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -0.4529    1.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109    0.8533   -0.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231    1.4407   -0.8685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -0.6668   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -0.8317   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706    0.4957    0.1926 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9393   -0.0740    1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9313    0.1150   -1.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399    1.8093    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1502   -2.0098   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815    1.0410    1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733    1.2295   -1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756    0.3190    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855   -1.2914   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417   -1.5410    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301    0.9508    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443   -0.5663    2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380   -0.2294   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755    2.8393    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704    1.4157    2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549    1.7462   -2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    2.1117   -0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445    2.0179   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368    2.4397   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -3.5131   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7207   -0.5329    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 27  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  6 25  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 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439319

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
11
10
6
12
8
4
9
2
7
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.68
10 -0.29
11 -0.29
12 0.56
13 0.66
14 -0.29
15 -0.29
16 0.66
2 -0.65
20 0.15
21 0.15
23 0.15
24 0.15
25 0.36
26 0.36
27 0.4
28 0.5
29 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.99
7 0.34
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 2 3 13 anion
3 4 5 16 anion
6 7 10 11 12 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>
1

> <PUBCHEM_CONFORMER_ID>
0006B41700000001

> <PUBCHEM_MMFF94_ENERGY>
26.8846

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.937

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18341336570046352637
12119455 92 18041553616700573429
12138202 97 18273500065355792430
12932764 1 18187649137214140744
13024252 1 15285350739091059975
13132413 78 17404881726659327507
13380535 76 18341047415452066231
13764800 53 18202288017287130376
14817 1 12365878463843852727
15309172 13 18261956224030135901
15775835 57 18334296439901308232
15852999 172 17988926622091908166
15906896 17 18411698811659725031
16945 1 18262817244972180643
21296965 67 17979074117396852951
21501502 16 18186801430686193620
21524375 3 18268140968435891249
22112679 90 17762932113076513703
23402539 116 18201421576391796325
23419403 2 15336836573869370219
23559900 14 18060137631780745840
2748010 2 18127996151091972782
305870 269 18051691044904302809
430814 3 17986097518670724813
5706482 22 18340762646293228107
69090 78 18334288743330281465
6992083 37 18187641388818845316
74978 22 18413386558008702008
81228 2 18265884951001322643
81539 233 18122904227292698133

> <PUBCHEM_SHAPE_MULTIPOLES>
294.94
5.02
2.35
1.27
5.18
1.48
-0.05
-2.39
-0.65
-1.92
0.33
-0.26
-0.01
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
613.451

> <PUBCHEM_SHAPE_VOLUME>
165.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0062573 (Pretyrosine)

Structure for BMDB0062573 (Pretyrosine)