Showing structure for FDB022429 (Glucosamine-1P)

9965052
  -OEChem-09032119523D

30 30  0     1  0  0  0  0  0999 V2000
    3.0296   -0.0376    0.0062 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   -0.8296   -0.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7536    2.3336   -0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    0.5909   -0.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119   -0.2640    0.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981   -3.4380    0.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499   -1.5938    0.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9885    0.5723    1.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050    0.2111   -0.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866    2.8152    0.1973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753    1.3463    0.2199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4679    1.5710   -0.3441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4025   -0.0425   -0.1533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3706   -1.1216    0.1886 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4542    0.3933   -0.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8076   -2.5064   -0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924    1.4681    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226    1.6878   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426   -0.0611   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992   -1.1688    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087    0.3272    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9389   -2.5401   -1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -2.8237    0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659    2.7454    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608    3.5821    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554    2.2366   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395   -1.0529    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271   -3.1480   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   -2.2038    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485    0.4115    2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9965052

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.51
10 -0.99
11 0.28
12 0.27
13 0.28
14 0.28
15 0.56
16 0.28
2 -0.56
24 0.36
25 0.36
26 0.4
27 0.4
28 0.4
29 0.5
3 -0.68
30 0.5
4 -0.55
5 -0.68
6 -0.68
7 -0.77
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 cation
1 10 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 7 8 9 anion
6 2 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
00980DFC00000001

> <PUBCHEM_MMFF94_ENERGY>
-1.1738

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.099

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410857650598613983
11680986 33 18053379087490082625
12382932 28 18339355366025822250
12500047 106 18411131403614412548
12553582 1 18192996147452797859
12932764 1 17989199339719894836
13140716 1 18051134984326084563
15279307 12 18187930547555449378
15309172 13 18266470814420703792
15669948 3 18335700563657908462
16752209 62 18336255782612044855
16945 1 18338513152950976589
193761 8 17978793742047554829
20510252 161 18271530797033611801
20645476 183 18114762459236039022
20645477 70 17184457158598602119
20871998 184 18410862053166828791
21650355 55 18266157569913796192
232386 152 18265903625476739550
2334 1 18338798910046887703
23388829 49 17335041847057678628
23402539 116 18343294877786463903
23463225 33 18334861562939038540
23552423 10 17758119585073086269
23557571 272 18200889452041300052
23559900 14 18343019948830477012
23598294 1 18335698317194808248
257057 1 17908131436828958975
2748010 2 18266750069331618271
43471831 8 18263645052605597475
58807428 26 18194683661820488611
6338986 31 17838323439144393655
7364860 26 17765436839029408488
75552 356 18410857676489613668
81228 2 18339352088865464091

> <PUBCHEM_SHAPE_MULTIPOLES>
281.19
5.52
2.99
0.8
4.24
1.09
-0.14
0.01
-0.2
-2.02
0.06
0.42
-0.08
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
547.27

> <PUBCHEM_SHAPE_VOLUME>
170.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI