Showing structure for FDB012126 ((3xi,6xi)-Cyclo(alanylvalyl))

139895
  -OEChem-09042105463D

26 26  0     1  0  0  0  0  0999 V2000
    0.9662   -2.3430    0.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215    2.0117    0.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414    1.0326    0.1389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092   -1.3475    0.0560 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8178    0.0048   -0.5389 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3016    0.1479   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -0.2546   -0.4347 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2712   -1.3385   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451    1.0314    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311    1.4900   -0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718    0.0023    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893   -0.4372   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6274    0.0934   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488   -0.6479   -0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492   -0.2281   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945    1.8865    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541   -2.2280    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393    2.3418   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229    1.5211   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838    1.6343   -1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671    0.7753    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    0.1028    1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -0.9719    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985   -0.4491    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114    0.3759   -0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860   -1.3829   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
139895

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
13
20
1
6
10
11
16
8
18
19
9
7
15
12
14
2
3
4
17
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
16 0.37
17 0.37
2 -0.57
3 -0.73
4 -0.73
5 0.36
7 0.36
8 0.57
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0002227700000005

> <PUBCHEM_MMFF94_ENERGY>
36.5104

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.455

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17346595274655602077
13380535 21 18127143986931167785
14325111 11 18410295808820660036
15490181 8 18335709320932837594
15775835 57 18273219694138217048
16945 1 18342452677200984975
193761 8 18123191199558171431
19973954 147 18267586797400839215
20511035 2 17912070656083457391
20645476 183 17678466474526841606
21040471 1 18340769256295362734
21501502 16 18268431226752552035
22802520 49 18056510372220534774
230 275 18341326704337766054
23235685 24 18409728503701582013
23402539 116 18270954769152356372
23463225 33 18334006164668217154
23552423 10 18265055734471316439
241688 4 17687183093331701482
2748010 2 18195529186309694839
369184 2 16877936161456760797
5084963 1 18130795546603781260
53812653 8 18410016575769327156
57177213 63 18409455764720025846
7364860 26 17985827029978075918

> <PUBCHEM_SHAPE_MULTIPOLES>
225.25
4.45
1.89
0.85
0.61
0.27
0.12
-1.02
0.07
0.05
0.05
-0.48
-0.08
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
450.985

> <PUBCHEM_SHAPE_VOLUME>
132.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI