ContaminantDB: Showing structure for CHEM024418: L-N-Carboxymethylserine

435401
  -OEChem-09042102513D

20 19  0     1  0  0  0  0  0999 V2000
   -3.3363    1.0953    0.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954   -1.8979    0.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -1.1657   -1.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   -0.7525    0.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901    1.1902   -0.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228    0.7484    0.0253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374    0.3818    0.4160 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0157    1.4583   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734   -0.2662    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557   -0.9470   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521    0.1553    0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125    0.2748    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639    1.6453    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829    2.4321    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0122    1.5705   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0909   -1.2364   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2706   -0.3712    1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3477    1.0276    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061   -2.7666    0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4974   -0.4710    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
435401

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.66
11 0.66
13 0.36
18 0.4
19 0.5
2 -0.65
20 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.9
7 0.33
8 0.28
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
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 10 anion
3 4 5 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006A4C900000001

> <PUBCHEM_MMFF94_ENERGY>
11.9953

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.863

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 16702015417936213016
12932764 1 17845376707747156120
13380535 76 18341331089489072623
14325111 11 18338518534603222185
14577589 140 18201720635048973662
20279233 1 16845573110936028372
20871998 184 18200882880282212647
21524375 3 18198340650595975657
23235685 24 18201153244067784633
23402539 116 17845077498608361365
23552423 10 18260545649728094162
3248919 1 18261099829426732338
366044 4 18130784504469710077
528862 383 17825381882368919211
9939556 21 18407760335333913228

> <PUBCHEM_SHAPE_MULTIPOLES>
192.05
5.08
1.58
0.85
3.16
0.27
0.18
-0.94
-0.18
-0.96
0.02
-0.2
0.23
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
367.814

> <PUBCHEM_SHAPE_VOLUME>
117

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM024418: L-N-Carboxymethylserine

Structure for CHEM024418: L-N-Carboxymethylserine