Bovine Metabolome Database: Showing structure for BMDB0095937 (3-Bromotyrosine)

148708
  -OEChem-09032121113D

24 24  0     1  0  0  0  0  0999 V2000
    2.7589    2.4544   -0.5351 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263    1.4173    1.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323   -0.1486    0.6217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4917    1.4381   -0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039   -1.3199   -0.0284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458   -0.9347   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310   -0.6490    0.2428 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0943   -0.7146   -0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6631    0.5359   -0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148   -1.7690    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325    0.8325    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919    0.7381   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -1.5670    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322   -0.3134    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766   -0.3217   -1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -1.9767   -1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600   -1.0210    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0809    1.3496   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645   -2.7480    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978   -0.9839   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -1.0946    0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141   -2.3905    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119    2.3761    1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869    0.7728    0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
148708

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.11
10 -0.15
11 0.66
12 0.11
13 -0.15
14 0.08
18 0.15
19 0.15
2 -0.65
20 0.36
21 0.36
22 0.15
23 0.5
24 0.45
3 -0.53
4 -0.57
5 -0.99
6 0.14
7 0.33
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 cation
1 5 donor
3 2 4 11 anion
6 8 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000244E400000001

> <PUBCHEM_MMFF94_ENERGY>
26.0303

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.652

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 18040443182754478130
12162725 195 18410012156279511123
12251169 10 18335703806173477135
12346645 44 18192434288916734284
12696612 119 18335986393620551238
14144814 61 18409446964290026638
15375462 478 18342454863476670727
15442244 35 18194964045796468754
15775835 57 18341059591679198997
16945 1 18265623082370801214
200 152 18341035407251203127
201361 129 18408609175469287508
20510252 161 16967181588060109260
20559304 39 18341615944715522624
20671657 1 18044100270657085556
21524375 3 18195815287129778516
21665062 11 18121232986297382881
22802520 49 14978302135340881112
230 275 18130512954750918414
23402539 116 17703496762386150727
23557571 272 16917064507587636679
53812653 8 18196941173829803470

> <PUBCHEM_SHAPE_MULTIPOLES>
271.47
6.18
2.18
0.89
1.47
0.7
-0.03
1.4
-0.72
-0.85
0.02
0.08
0.12
-0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
548.478

> <PUBCHEM_SHAPE_VOLUME>
162.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0095937 (3-Bromotyrosine)

Structure for BMDB0095937 (3-Bromotyrosine)