Bovine Metabolome Database: Showing structure for BMDB0063750 (Alanylcysteine)

10058401
  -OEChem-12242200243D

24 23  0     1  0  0  0  0  0999 V2000
   -2.1315    1.9857   -1.3748 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.6085    1.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760   -1.7213   -0.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738   -0.9414    0.6877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -0.0680   -0.1814 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    0.7839   -0.2816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1215    0.1620    0.5153 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5073   -0.1361   -0.5635 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3632    0.1778    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233    1.5966    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   -1.5775   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754   -0.8702    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177    0.0049    1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805    0.0233   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759   -0.4140   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459    2.3125    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916    1.7746    0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493   -2.2733   -0.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897   -1.7719    0.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -1.8151   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812    0.5926   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685    0.6136    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1711    1.1405   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -2.3826   -1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2  9  2  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10058401

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
22
32
37
21
42
52
43
13
49
33
11
53
38
15
48
10
44
25
40
35
23
46
41
27
30
34
36
5
6
17
14
18
47
3
24
4
16
12
31
20
50
45
51
19
28
29
8
7
2
39
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.41
10 0.23
12 0.66
15 0.37
2 -0.57
21 0.36
22 0.36
23 0.18
24 0.5
3 -0.65
4 -0.57
5 -0.73
6 -0.99
7 0.36
8 0.33
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
3 3 4 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
00997AA100000001

> <PUBCHEM_MMFF94_ENERGY>
14.7934

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18338506431358794245
12186901 62 18042415638121903069
12716758 59 18338508625944683433
12932741 1 18201705241696365144
12932764 1 18131347531453006834
13380536 127 17967521381087983600
15310529 11 18411705382890830246
15775835 57 18130797788434661822
20645477 56 18334854965938434820
20653085 51 17969784077344656845
20711985 344 18260818294336498729
22802520 49 18339361838462377012
23402539 116 18041553767055856374
23552423 10 18335143055370158882
23557571 272 18409459076551644828
3248919 1 18059289843084040960
5084963 1 18411425002866938642
58051976 100 18262525766821634222
8030462 33 16660363653891143088
81228 2 18335409201925107817
93112 12 18263927644378910476

> <PUBCHEM_SHAPE_MULTIPOLES>
223.23
5.45
1.85
1.11
2.9
0.15
0.05
-0.32
-0.74
-1.33
-0.54
-0.15
0.23
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
415.91

> <PUBCHEM_SHAPE_VOLUME>
141.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0063750 (Alanylcysteine)

Structure for BMDB0063750 (Alanylcysteine)