ContaminantDB: Showing structure for CHEM041767: (S)-2,3-dihydrodipicolinate

5460228
  -OEChem-10012103403D

17 17  0     1  0  0  0  0  0999 V2000
    2.2857   -0.7198    1.3798 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2185   -1.0038   -0.6900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416   -0.1585    0.6751 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2548   -1.8850   -0.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063   -0.5892   -0.2193 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    0.1836   -0.5011 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2028    1.5758    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154    2.2564   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919    0.0963   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428    1.5589   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482   -0.5889    0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096   -0.7260    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419    0.2493   -1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9920    2.1756   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    1.5732    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453    3.3413   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087    2.0247   -0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
M  CHG  2   1  -1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
5460228

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.9
10 -0.14
11 0.91
12 0.95
16 0.15
17 0.15
2 -0.9
3 -0.9
4 -0.9
5 -0.7
6 0.14
7 0.14
8 -0.29
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 1 2 11 anion
3 3 4 12 anion
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0053510400000001

> <PUBCHEM_MMFF94_ENERGY>
24.2198

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.721

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334859415866925201
10857977 72 18341883078738422808
12932764 1 18040147448570779655
14128692 85 18335709355345239236
161256 15 18338234972177609532
16945 1 18338791200332840461
17990270 104 18195809784902151759
20645477 70 18049715523753505991
20653091 64 18194119844077918809
20871998 184 18270680840153557828
20871998 22 18412547625893173310
21040471 1 17689994540374627716
23552423 10 18188492513602566389
2748010 2 18338222830141553052
7364860 26 18055355987753260264

> <PUBCHEM_SHAPE_MULTIPOLES>
218.5
4.23
1.96
0.82
0.06
0.84
0.14
-2.28
0.35
-0.33
-0.14
0.29
-0.13
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
456.157

> <PUBCHEM_SHAPE_VOLUME>
122.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM041767: (S)-2,3-dihydrodipicolinate

Structure for CHEM041767: (S)-2,3-dihydrodipicolinate