ContaminantDB: Showing structure for CHEM004650: S-ALLYL-L-CYSTEINE

9793905
  -OEChem-10091915103D

21 20  0     1  0  0  0  0  0999 V2000
   -0.9336    0.2805   -0.3904 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078    1.5394   -0.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    0.8616    1.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6129   -1.7360   -0.0654 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750   -0.6847   -0.4644 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2722   -1.0112    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990    0.6283    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744   -0.4158    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633    0.4684    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7011    0.0695   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627   -0.6326   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711   -1.9629   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -1.1046    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5201   -1.5668   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2914   -2.6347   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614   -1.4238    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1657   -0.4931    1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5069    1.4873    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    2.3821   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5352    0.7552   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8212   -0.9385   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9793905

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
10
30
28
5
13
8
4
2
6
25
18
33
31
27
36
9
14
19
17
11
20
21
32
26
16
22
12
34
38
29
24
7
3
15
37
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.46
10 -0.3
14 0.36
15 0.36
18 0.15
19 0.5
2 -0.65
20 0.15
21 0.15
3 -0.57
4 -0.99
5 0.33
6 0.23
7 0.66
8 0.37
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 7 anion
4 1 6 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0095717100000001

> <PUBCHEM_MMFF94_ENERGY>
9.6697

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17603304864927420893
12162725 195 18272656697383195649
12932764 1 17846781827746479141
14251717 144 18410289220778424631
14325111 11 18411702088914703743
14390081 3 18202565090175609073
15775835 57 17988640830404052381
18186145 218 18335140843783605291
190213 19 14549018771706304417
20606313 2 18407759252865271045
20645477 70 18411137996468775159
23380061 81 18260840288499927165
3248919 1 18333448768191834107
449060 62 18412550920212295085
581208 293 18408600374954678031

> <PUBCHEM_SHAPE_MULTIPOLES>
192.93
7.23
1.33
0.87
7.86
0.13
0.09
-0.8
-0.16
-1.4
-0.09
-0.31
-0.19
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
345.194

> <PUBCHEM_SHAPE_VOLUME>
125.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004650: S-ALLYL-L-CYSTEINE

Structure for CHEM004650: S-ALLYL-L-CYSTEINE