ContaminantDB: Showing structure for CHEM044784: N-amino-N-carboxymethylglycine

87983
  -OEChem-10101915573D

18 17  0     0  0  0  0  0  0999 V2000
   -3.4733   -0.6655    0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868   -0.6685    0.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286    1.2564   -0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    1.2603   -0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -0.0250   -0.1568 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    0.3876    1.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050   -0.8175   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030   -0.8149   -0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112    0.0413   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    0.0459   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450   -1.7095    0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506   -1.1347   -1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593   -1.1348   -1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387   -1.7038    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249    1.0814    1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927   -0.4018    1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2450   -0.0883    0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667   -0.0945    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87983

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.66
15 0.36
16 0.36
17 0.5
18 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.54
6 -0.72
7 0.33
8 0.33
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
3 1 3 9 anion
3 2 4 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
000157AF00000001

> <PUBCHEM_MMFF94_ENERGY>
17.9248

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.638

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13039187008950978955
12932764 1 18060132171711397470
14325111 11 18408323284854681534
14390081 3 18409728465120872269
15310529 11 18410572898735832351
20653085 51 18334870380512418773
23552423 10 17986685774260497159
3248919 1 17775852302167806991

> <PUBCHEM_SHAPE_MULTIPOLES>
172.36
5.36
1.07
0.76
0.02
0.16
0.12
-0.1
0.14
0
-0.1
-0.01
0.05
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
328.783

> <PUBCHEM_SHAPE_VOLUME>
105.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044784: N-amino-N-carboxymethylglycine

Structure for CHEM044784: N-amino-N-carboxymethylglycine