ContaminantDB: Showing structure for CHEM003300: Isobutyrylglycine

10855600
  -OEChem-09232116023D

21 20  0     0  0  0  0  0  0999 V2000
    0.7592   -1.0616    1.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121    1.3183    0.3298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5623   -0.1250    0.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -0.2900   -0.8856 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    0.2053   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696   -0.4565    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    1.6567    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3851   -0.5613    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788   -0.8233   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971    0.1373    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    0.1920   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1337    2.1511   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    2.2210   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    1.7182    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489   -1.6082   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239   -0.5520    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156   -0.1234   -0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    0.2518   -1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148   -1.7438   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8931   -1.0350   -1.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4297    1.9253    0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  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
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10855600

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
13
5
8
14
6
9
3
15
7
10
4
11
2
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.66
18 0.37
2 -0.65
21 0.5
3 -0.57
4 -0.73
5 0.06
6 0.57
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 2 3 10 anion
3 5 7 8 hydrophobe

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00A5A4B000000001

> <PUBCHEM_MMFF94_ENERGY>
11.3784

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 16370731426157511926
10857977 72 16153425073325190903
12932764 1 17895182316294498166
14325111 11 18410293644088317740
14390081 3 18341330071518351021
15775835 57 18270967954496616048
170605 34 18410013277345090148
20201158 50 9007059058418853868
20653085 51 18129397015036862904
21028194 46 18261112980199893806
23235685 24 17022903462485844014
29004967 10 16225767389303469743
3248919 1 18130779096694635990
5084963 1 17821727247488710742

> <PUBCHEM_SHAPE_MULTIPOLES>
183.21
5.23
1.27
0.83
1.12
0.48
-0.02
0.33
-0.37
-0.45
-0.1
-0.02
-0.16
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
345.011

> <PUBCHEM_SHAPE_VOLUME>
114.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM003300: Isobutyrylglycine

Structure for CHEM003300: Isobutyrylglycine