ContaminantDB: Showing structure for CHEM023134: 4-Hydroxyproline betaine

164642
  -OEChem-09042102043D

24 24  0     1  0  0  0  0  0999 V2000
    2.4439   -1.2196   -0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2058   -0.2100    1.0810 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4889   -0.8290   -1.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422    0.9942   -0.0714 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3270   -0.3897   -0.3159 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7142    0.6886    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4296   -1.3281    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554   -0.8219    0.5347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4802    1.8813    0.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364    1.7192   -1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197   -0.4850   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983   -0.6604   -1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672    1.0371    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    1.2301    0.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -1.2719    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402   -2.3657    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -1.2112    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897    1.3886    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751    2.8151    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    2.1071    0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4460    1.8598   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100    2.6849   -1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782    1.1084   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -0.8303   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  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  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  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
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
164642

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
10 0.5
11 0.91
2 -0.9
24 0.4
3 -0.9
4 -1.01
5 0.4
6 0.5
8 0.28
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
3 2 3 11 anion
5 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002832200000004

> <PUBCHEM_MMFF94_ENERGY>
35.3483

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.574

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18262256425000784686
12423570 1 7851650471437012433
137420 1 13463121017162937872
14128692 85 18413111679526608758
16945 1 18341047514426029824
18185500 45 18270958050401881635
20653091 64 18189336938537830291
20711985 344 17898839154703516356
21040471 1 17469878252153918544
23552423 10 18408887317271821062
241688 4 18189616038524324192
2748010 2 18335690612002418860
29004967 10 17894907446998392928
4369600 1 17911816965276973924
5084963 1 17683513305775464691

> <PUBCHEM_SHAPE_MULTIPOLES>
203.79
2.88
1.81
1.17
0.62
0.72
0.13
-1.22
0.22
-0.36
0.09
0.16
0.29
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
403.855

> <PUBCHEM_SHAPE_VOLUME>
123

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM023134: 4-Hydroxyproline betaine

Structure for CHEM023134: 4-Hydroxyproline betaine