Showing structure for FDB112149 (gamma-Glutamylproline)

9856242
  -OEChem-12232223473D

33 33  0     1  0  0  0  0  0999 V2000
    0.4094    1.6451    0.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540    1.6642    0.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    0.9129   -1.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6615   -1.7828   -0.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5954   -0.6194    1.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958   -0.3691    0.1280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4493    1.6624   -0.3578 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035   -0.0831    0.7032 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4047   -1.4353    0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848   -2.2078   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417   -1.7267   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    0.5046    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976   -0.0217   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985    0.8639   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890    1.0253   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688    0.5999   -0.6013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9818   -0.6324    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787    0.3833    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581   -1.9398    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940   -1.3706    0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802   -1.9321   -1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -3.2919   -0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -1.7334   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190   -2.3307    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057   -0.2812   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -0.9259    0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1658    1.2752    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    1.9505   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4383    0.3970   -1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205    2.2911   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562    2.5100   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611    1.9017    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839   -2.5747   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9856242

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
14
60
30
11
26
40
55
48
59
53
35
20
3
32
33
7
25
64
1
58
23
10
28
16
17
8
42
49
56
13
52
38
67
41
57
50
44
15
46
66
39
36
24
65
45
43
61
62
47
54
18
31
5
34
63
4
22
27
6
19
37
12
21
9
51
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
11 0.3
12 0.57
13 0.06
14 0.66
16 0.33
17 0.66
2 -0.65
3 -0.57
30 0.5
31 0.36
32 0.36
33 0.5
4 -0.65
5 -0.57
6 -0.66
7 -0.99
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 cation
1 7 donor
3 2 3 14 anion
3 4 5 17 anion
5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
009664F200000002

> <PUBCHEM_MMFF94_ENERGY>
26.7484

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.862

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18339924938840237799
11405975 8 18189332373119515433
11615757 297 17917714625494385689
12616999 72 18334582356185134108
128620 24 18186522128714975861
13296908 3 18409446943131629815
14289901 80 18408040714904001009
15196674 1 18411134727940374055
17834074 16 18337952294789131167
18186145 218 17676486094933828999
19050596 39 18409726223174168059
19422 9 18410576145704643393
20279233 1 18272083860504794711
20281475 54 18342737412369109611
20645477 70 18270954636024447767
221490 88 18337676317286371242
22485316 2 18410852157678184273
23402539 116 17240755185965325156
23402655 69 18410011009460063117
23557571 272 17676481705535587245
23559900 14 18267580200452918034
5104073 3 18335701611672153521
58051976 378 18337389443250562838
633830 44 17749389230862541211
7364860 26 18271241630566629950
77779 3 18408322159942534493
9709674 26 18334017194007505603

> <PUBCHEM_SHAPE_MULTIPOLES>
310.54
9.53
2.02
0.92
6.94
0.44
-0.03
-0.26
0.38
-0.92
-0.14
-0.17
-0.01
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.386

> <PUBCHEM_SHAPE_VOLUME>
181.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI