Bovine Metabolome Database: Showing structure for BMDB0096035 (6-Succinoaminopurine)

18877593
  -OEChem-09042100453D

26 27  0     0  0  0  0  0  0999 V2000
   -1.4674   -1.7527   -0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2175   -0.2469    0.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0132    1.6804   -0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462    0.1914   -0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306    1.8835   -0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056   -1.6485   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884    1.0268    0.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218   -1.3112    0.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479    0.3782   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676    0.5274   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744   -0.3165   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390   -0.4307   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317   -0.5326   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591    0.0180    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7774    2.1341    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0586    0.4572    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6966   -2.0579    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975    1.0136    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039    1.0320   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8873   -1.0606   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816   -1.0753    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    1.2062   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    2.5780   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1703    3.1408    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459   -3.1324    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0031    0.3407    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  2  0  0  0  0
  6 17  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 14  1  0  0  0  0
  8 17  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18877593

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 -0.15
11 0.43
12 0.06
13 0.57
14 0.48
15 0.04
16 0.66
17 0.47
2 -0.65
22 0.37
23 0.27
24 0.15
25 0.15
26 0.5
3 -0.57
4 -0.55
5 0.03
6 -0.62
7 -0.57
8 -0.57
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
3 2 3 16 anion
3 5 7 15 cation
3 6 8 17 cation
5 5 7 10 14 15 rings
6 6 8 10 11 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
12

> <PUBCHEM_CONFORMER_ID>
01200C9900000001

> <PUBCHEM_MMFF94_ENERGY>
26.4029

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.935

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834114139509296050
10912923 1 18060138726585930243
11287383 113 18335422383174347587
11471102 20 18411419505683384938
12107183 9 17692818086524511177
12730499 353 18335711558500172202
13081056 2 18334857199711344741
13167372 99 18271530771991892841
13167823 11 18342453742891360511
13675066 3 18040159517750530723
14528608 73 18341894121278656573
15196674 1 18410574006911403559
15342168 16 18043253633338709444
17834072 33 18342736334506508679
17844677 252 18339088099175407945
18186145 218 17822004302886311107
20157964 124 18411134723877236159
20645477 56 18187364359133052037
20645477 70 18342460300731428094
21267235 1 18340775844949625398
212847 35 18201718444483738561
21452121 103 18411692201921165704
21652331 79 18409165511205078861
22289505 5 18411415068787405348
23402539 116 18201431485166061301
23402655 69 18343581858367876846
23532345 1 18408889550586197978
23559900 14 18342175544763699954
3060560 45 18131359592206763766
335352 9 18410856569142542518
3545911 37 18410014359550293645
4047638 21 18408604768690449506
4214541 1 18410573955830524037
42630746 31 18412824690302500302
449060 50 18335138717500422421
474 4 18187086208123736556
5104073 3 18408041823084886803
522135 26 18410575072057868830
543358 83 18341052934595668506
602551 16 16009328602848622083
633830 44 18338230471505421239
77779 3 18410856555877708647
8272917 22 18343023263717385942
90127 26 18261402100819784753

> <PUBCHEM_SHAPE_MULTIPOLES>
307.34
11.87
1.99
0.57
15.82
0.05
0
3.58
-0.07
-2
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.442

> <PUBCHEM_SHAPE_VOLUME>
167.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0096035 (6-Succinoaminopurine)

Structure for BMDB0096035 (6-Succinoaminopurine)