ContaminantDB: Showing structure for CHEM003379: D-Lysine

57449
  -OEChem-09032120393D

24 23  0     1  0  0  0  0  0999 V2000
   -2.2075    1.6185   -0.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375    0.6972    1.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558   -1.7600    0.5238 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392    0.3714    0.1142 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -0.2591    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456   -0.6468   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092   -0.1237   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -0.7206   -0.4939 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1892    0.2388    0.6489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815    0.5844    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870   -1.0120    0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945    0.6921    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383   -1.6128   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.0867   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299    0.6466   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101   -1.0686   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597   -0.9665   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815   -0.5330    1.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    1.1854    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906   -1.5447    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   -2.6473    0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339   -0.5131   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878    0.5614    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    2.4441   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57449

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
69
13
11
31
39
14
60
63
52
59
40
23
53
71
67
41
70
36
38
61
3
22
56
37
65
19
62
29
18
6
7
33
15
42
64
68
8
45
2
35
48
16
27
50
34
26
66
58
24
4
54
21
30
47
46
51
5
57
25
28
44
49
12
17
43
20
32
55
9
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
10 0.66
2 -0.57
20 0.36
21 0.36
22 0.36
23 0.36
24 0.5
3 -0.99
4 -0.99
8 0.33
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
3 1 2 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0000E06900000001

> <PUBCHEM_MMFF94_ENERGY>
0.7402

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 10735865158725924641
124424 183 18131060512047966050
12897270 3 11095876051636763406
12932764 1 18187362125797530832
13024252 1 16660358195325319863
14390081 3 17632576037269106098
20211469 26 15430322463920647035
20645464 45 18343588421099166558
20653085 51 15983996817091189515
23402539 116 18341603871947965695
23500284 214 18060147500613298457
3248919 1 18334573572892838870

> <PUBCHEM_SHAPE_MULTIPOLES>
184.09
6.13
1.26
0.98
7.25
0.08
-0.03
-1.62
-0.95
-1.16
-0.01
-0.42
-0.06
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
338.013

> <PUBCHEM_SHAPE_VOLUME>
116.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM003379: D-Lysine

Structure for CHEM003379: D-Lysine