ContaminantDB: Showing structure for CHEM042188: D-myo-inositol (1,3,4)-trisphosphate

25201948
  -OEChem-10012103533D

33 33  0     1  0  0  0  0  0999 V2000
    0.4707   -3.1651    0.2647 P   0  3  0  0  0  0  0  0  0  0  0  0
    3.6107    1.2756    0.1360 P   0  3  0  0  0  0  0  0  0  0  0  0
   -3.7098    0.8399    0.3991 P   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2957   -1.7971   -0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415    0.7890   -0.6381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135    0.1514   -0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -0.6823   -2.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627    0.0976    1.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202    2.8361   -0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720   -4.1581    0.4549 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1659   -2.7641    1.5626 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4216   -3.5248   -0.8730 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5602    1.6079   -1.0112 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0405    0.0700    0.9669 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1853    2.4877    0.9594 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6356   -0.3558    0.6019 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.1441    1.7765   -0.7245 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.3198    1.5483    1.6931 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4665   -0.8035   -0.9244 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2976    0.0023    0.0846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3765    0.9703   -0.8387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4669    0.1108   -1.7288 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4360    0.9128    0.9797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5670    1.7747    0.1881 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1267   -1.2943   -1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401   -0.6942    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198    1.6480   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461    0.7733   -2.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774    1.5741    1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2331    2.2585    0.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250   -0.0788   -3.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    0.6861    2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458    3.3866   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 31  1  0  0  0  0
  8 23  1  0  0  0  0
  8 32  1  0  0  0  0
  9 24  1  0  0  0  0
  9 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  CHG  8   1   1   2   1   3   1  10  -1  11  -1  12  -1  13  -1  14  -1
M  CHG  4  15  -1  16  -1  17  -1  18  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25201948

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.37
10 -1.03
11 -1.03
12 -1.03
13 -1.03
14 -1.03
15 -1.03
16 -1.03
17 -1.03
18 -1.03
19 0.28
2 1.37
20 0.28
21 0.28
22 0.28
23 0.28
24 0.28
3 1.37
31 0.4
32 0.4
33 0.4
4 -0.55
5 -0.55
6 -0.55
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 18 acceptor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 19 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
01808D1C00000001

> <PUBCHEM_MMFF94_ENERGY>
80.0444

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.345

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17984444969932406849
10863032 1 18342462521434799919
10948715 1 18201442497098379977
12173636 292 18266451182331013148
12553582 1 17617669752442895955
12592029 89 18412264999759804016
12788726 201 17543347615254088480
13140716 1 18409719673639523474
14787075 74 18058165206003032941
14863182 85 18043274434245228971
15309172 13 18409444808242954321
16945 1 17978510836720030237
1813 80 17339842967818528902
18769570 83 10303274403447404963
18915476 22 17972297539577166621
19591789 44 18409726278966746282
19765921 60 18201430376594909256
20645476 183 18263650726420835076
21330990 113 18261117386783676599
21524375 3 18131069329072908580
23419403 2 17684415755645584282
23558518 356 17768509931264200261
23559900 14 17974282119262915925
3759504 43 18339366378337747972
394222 165 18059016064456590657
404807 14 14542591924589579798
4340502 62 18411984659160861531
458136 41 18338531745769299530
59755656 520 18337389443909861332
7364860 26 18123185710510956206
81228 2 17611172050854587610
81539 233 18337108973322560100

> <PUBCHEM_SHAPE_MULTIPOLES>
417.42
6.35
3.82
1.6
1
4.66
-0.33
-4.78
0.98
-1.42
0.51
0.35
0.12
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
813.438

> <PUBCHEM_SHAPE_VOLUME>
251.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042188: D-myo-inositol (1,3,4)-trisphosphate

Structure for CHEM042188: D-myo-inositol (1,3,4)-trisphosphate