Bovine Metabolome Database: Showing structure for BMDB0063893 (Glycyltyrosine)

92829
  -OEChem-12252221353D

31 31  0     1  0  0  0  0  0999 V2000
   -3.6755    0.9999   -0.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650    2.7452    0.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016   -1.6453    1.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677   -0.6925    0.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857   -0.4012   -0.4222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807   -3.9109    0.1764 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4265    0.9108    0.1815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2876    1.7451   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652    1.0931   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7489    1.6473    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225    1.3592    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    0.2398   -1.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -1.5784    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721    0.7563    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740   -0.3633   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -0.1050    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349   -2.8003   -0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2704    0.7878    1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    1.9307   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654    2.7419    0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506   -0.4496   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588    2.0266    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9321    0.0334   -2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649    0.9653    1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394   -1.0330   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250   -3.0367   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695   -2.6139   -1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5083    1.5126   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9080   -3.6698    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006   -4.0851    0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1631   -0.4020    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6 17  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  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 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92829

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
2
7
4
8
10
15
3
12
13
14
9
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.65
10 0.66
11 -0.15
12 -0.15
13 0.57
14 -0.15
15 -0.15
16 0.08
17 0.33
2 -0.57
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
28 0.5
29 0.36
3 -0.57
30 0.36
31 0.45
4 -0.53
5 -0.73
6 -0.99
7 0.36
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 cation
1 6 donor
3 1 2 10 anion
6 9 11 12 14 15 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>
00016A9D00000001

> <PUBCHEM_MMFF94_ENERGY>
34.1576

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.732

> <PUBCHEM_SHAPE_FINGERPRINT>
116883 192 18196090173616224591
12500047 106 18411134702154622620
12507560 18 17986669273175578752
12553582 1 17761223510403497999
13083527 12 17617924177346116336
14115302 16 18336555928075653884
14178342 30 18336251432058204522
15207287 21 18059288764809938316
15279308 132 18341612560086432936
15375358 24 18131066005295521196
15852999 172 18201441324540406676
15885798 251 18048603913113010819
16752209 62 18187918526010462211
20524608 308 18413106173447113451
20645476 183 17095248003288856985
21501502 16 18264210373618362500
21524375 3 18261393278708973675
21665056 4 18409728430856124855
23184049 29 18194403526625582527
23402539 116 18272076172323879277
23419403 2 14187005796237101391
23559900 14 18341614777365275838
23598291 2 17458641024522642724
23728640 28 18409165493645479738
257057 1 17835798973458177831
43471831 8 18121501250423831881
465052 167 17460345281021577657
568465 68 17418375826808916370
57426455 114 18341605989029024264
6338986 31 17907294712659261111
69090 78 18130498674238081429
7364860 26 17619910557018639725
74978 22 18335140924961118924
81228 2 18191306185670316433
8809292 202 18343019969741012308
9709674 26 18272647986952149116

> <PUBCHEM_SHAPE_MULTIPOLES>
316.41
6.3
3.23
1.08
4.14
2.71
-0.04
-0.4
-0.21
-4.28
-0.34
0.33
0.09
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.005

> <PUBCHEM_SHAPE_VOLUME>
180.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063893 (Glycyltyrosine)

Structure for BMDB0063893 (Glycyltyrosine)