Showing structure for FDB097279 (Gamma-glutamyl-S-allyl-L-cysteine)

11346811
  -OEChem-12242200043D

37 36  0     1  0  0  0  0  0999 V2000
   -3.0083   -0.7816    0.3102 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    1.3031   -1.8797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979    2.4395    1.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675   -1.3285    1.9226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702    2.9475    0.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -2.4402    0.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584    1.1327    0.1122 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259   -0.0906   -0.8296 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337    0.4253   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720    0.5400    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -0.0037    0.0593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6368    1.5715   -0.3976 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7747    1.0353   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    0.4087   -0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    2.3841    0.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751   -1.3833    0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426   -1.8893   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5323   -3.0081    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439   -3.2624    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314    1.3927   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0446   -0.2919   -1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7024   -0.4352    0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449    1.2352    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245    2.2672   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853    0.7160    0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3003    0.8673    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754   -0.1346   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555    0.8054   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7897    0.8158   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4609   -0.2953   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214   -1.3171   -1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704   -2.3086   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3086    2.9735    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346   -2.2231    2.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8501   -3.6694    0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2100   -4.0993    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5708   -2.6466   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 33  1  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11346811

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
32
7
37
34
53
43
42
55
19
27
14
49
18
31
56
52
39
26
12
59
30
50
33
3
41
44
46
48
20
29
57
25
40
47
11
36
17
5
4
28
24
54
35
58
38
22
51
16
9
13
60
45
6
23
21
8
2
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.46
10 0.06
11 0.33
12 0.36
13 0.57
14 0.23
15 0.66
16 0.66
17 0.37
18 -0.29
19 -0.3
2 -0.57
26 0.37
29 0.36
3 -0.65
30 0.36
33 0.5
34 0.5
35 0.15
36 0.15
37 0.15
4 -0.65
5 -0.57
6 -0.57
7 -0.73
8 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
3 3 5 15 anion
3 4 6 16 anion
4 1 14 17 18 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00AD237B00000001

> <PUBCHEM_MMFF94_ENERGY>
22.5673

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.015

> <PUBCHEM_SHAPE_FINGERPRINT>
12633257 1 16127813105555890463
12760667 363 18341047506332363871
12788726 201 18268444583953312199
12824470 246 18334851731922564653
13167823 11 18261959548672296728
13583140 156 17131253672294040690
13631057 29 18410013281998792514
13955234 65 17474676530463413929
1420 369 18337390542963085735
14576447 43 18041276660187538438
14866123 147 18411704267027749011
15042514 8 18412548691720490817
15099037 8 18335143119668210797
15842332 3 18116460143976646853
17492 89 18411981351857085318
19141452 34 18191307074296302852
19784866 135 18342174505660734587
20281475 54 18334293120376742388
21054139 6 18186239546396695942
23503958 8 18411978035830596288
23559900 14 18340756113516784080
23598288 3 18273220806904564373
351380 3 18337953505674971023
463206 1 18120934177202450147
5104073 3 18201996608473213544
5924683 9 18411134714802050249
59755656 520 18267016147331426525
77188 2 18124880307824062825
7970288 3 18195526115667541391
90127 26 16844998027848020400
9981440 41 16557055633232019957

> <PUBCHEM_SHAPE_MULTIPOLES>
355.55
12.68
3.67
1.27
3.49
0.28
-0.2
13.2
-0.36
-5.67
-0.98
0.53
-0.38
-1.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
673.854

> <PUBCHEM_SHAPE_VOLUME>
218.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI