Showing structure for FDB112043 (Serylaspartic acid)

7016057
  -OEChem-12242200133D

27 26  0     1  0  0  0  0  0999 V2000
    1.4537   -0.2814    1.4678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8607   -0.7951   -0.4146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -2.4924   -0.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088   -2.9821    0.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473    1.9792   -0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1488    1.9667    0.9786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    0.0420   -0.3183 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083    2.3829   -0.1116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1118   -0.6655    0.2517 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2407    0.9795   -0.4481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4382   -0.1072   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    0.1758    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    0.5834   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239   -2.1564   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066    1.3706    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584   -0.5496    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678    0.8135   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883   -0.6336    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903   -0.2594   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0773    0.4009   -1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    0.7291    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3920    1.1656   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824    2.6630   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724    2.9694   -0.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7820   -1.0146   -0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542   -3.4584   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4615    2.9371   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7016057

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
43
48
18
57
71
69
6
32
74
21
68
13
63
31
50
42
5
39
51
72
67
56
14
45
46
70
8
38
17
66
27
11
10
2
61
59
55
73
62
60
52
65
26
64
47
15
19
36
58
20
40
33
53
49
44
23
3
22
12
30
24
28
54
37
35
7
16
25
34
41
9
29
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.33
11 0.06
12 0.57
13 0.28
14 0.66
15 0.66
2 -0.68
20 0.37
23 0.36
24 0.36
25 0.4
26 0.5
27 0.5
3 -0.65
4 -0.57
5 -0.65
6 -0.57
7 -0.73
8 -0.99
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
3 3 4 14 anion
3 5 6 15 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
006B0E7900000001

> <PUBCHEM_MMFF94_ENERGY>
18.0587

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.018

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17331392585509027467
10922049 32 18336272249617033923
10922523 26 18271533099594803878
12500047 106 18342451569648016256
12716758 59 18342173414164022008
13380535 76 18341050718266151191
13618510 140 18266456512443514469
15279308 100 18410012122183452076
15375462 6 17979922936162528702
15490181 8 18340201895627111571
15775835 57 18041277677694198637
19973954 147 18194404617806089292
20510252 161 18268149949175655619
20645476 183 18334286552949532715
20645477 56 18339924921591582440
20711985 365 18267304411859601742
21524375 3 18334013852738798157
22802520 49 18129384967521754976
23402539 116 18271518784405282149
23419403 2 12379231538684444209
23557571 272 17910408503945893644
2748010 2 17620459642822884803
305870 269 18192714440790030561
58051976 100 18338243777007941206
6992083 37 18261118477964124956
74978 22 18409164441647231360
7832392 63 18334853939847108116
81228 2 18122616430028890067
93112 12 18339082691584644692
9939556 21 18335704996238205316

> <PUBCHEM_SHAPE_MULTIPOLES>
263.52
5.56
2.86
0.89
3.29
1.07
-0.14
-2.19
0.74
-2.05
0.17
-0.06
-0.05
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
514.639

> <PUBCHEM_SHAPE_VOLUME>
156.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI