Showing structure for FDB111881 (Glycyl-Lysine)

306144
  -OEChem-09292114573D

31 30  0     1  0  0  0  0  0999 V2000
    1.2229    2.9865   -0.7723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7285    2.1411    1.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910   -0.7142   -1.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108   -0.3424    0.3195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7429   -0.9224    0.1958 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9306   -2.4465    0.3143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754    0.9705    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993   -0.1758   -0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    0.8135   -0.2661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4611    0.0401    0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3662   -1.1339   -0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932    2.0154    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727   -1.0184   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129   -2.2134    0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685    1.9116   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1238    1.0703    1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430   -0.2938   -1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429   -1.1149    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527    0.7266   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083    0.1978    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344    0.9585   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3516   -1.2738   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9882   -2.0564    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866   -0.6431    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266   -3.0851    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3460   -2.0383    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2968   -1.7493   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7728   -0.8178    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286    3.7728   -0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966   -2.6007   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4658   -1.6184    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
306144

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
69
96
34
53
27
98
20
75
28
66
94
51
70
77
6
73
84
100
79
67
102
95
81
10
50
87
9
101
76
104
29
97
68
8
46
47
83
71
89
86
99
78
12
38
52
103
62
64
72
90
54
26
44
24
40
65
3
48
32
13
92
74
39
43
63
49
7
30
85
35
61
17
18
60
41
37
5
19
25
2
23
59
16
93
58
91
57
33
36
88
45
42
31
11
82
55
21
80
22
56
4
14
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
11 0.27
12 0.66
13 0.57
14 0.33
2 -0.57
24 0.37
27 0.36
28 0.36
29 0.5
3 -0.57
30 0.36
31 0.36
4 -0.73
5 -0.99
6 -0.99
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 1 2 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0004ABE000000001

> <PUBCHEM_MMFF94_ENERGY>
10.4387

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.73

> <PUBCHEM_SHAPE_FINGERPRINT>
12841375 25 18337388249249777719
13533116 47 18341053025613187611
13955234 65 18266463294370883689
14252887 29 17917714552512018742
15477762 27 18409167722785818303
18186145 218 18186794795373119409
20369508 70 18409445886554026135
20645477 70 18342459287815309639
20671657 53 18410294679491927589
20708731 107 18336551606816327492
20871998 22 18410567362385980728
2255824 54 18338241564872832983
23526113 38 17822298971844040155
23557571 272 17697592196187919814
3421961 26 18410852166173335955
5104073 3 18201165438355619067
6049 1 18114450211425664813
7364860 26 18201439232812471728
81228 2 17694788419682797208
81539 233 18119243106484774572
94968 8 18407763624967943911

> <PUBCHEM_SHAPE_MULTIPOLES>
255.56
8.12
2.85
0.87
12.47
1.08
0.04
-6.69
-0.29
-3.45
-0.23
-0.52
0.16
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
481.047

> <PUBCHEM_SHAPE_VOLUME>
157.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI