![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
BQZ : Summary
Code ![](/pdbe/static/images/help.png)
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BQZ
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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galactinol
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C12 H22 O11
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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342.296 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
C(C1C(C(C(C(O1)OC2C(C(C(C(C2O)O)O)O)O)O)O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC2[C@H]([C@H](C([C@H]([C@@H]2O)O)O)O)O)O)O)O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VCWMRQDBPZKXKG-DXNLKLAMSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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45 (23 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2017-10-12
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Last modified at ![](/pdbe/static/images/help.png)
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2018-04-13
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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BQZ : Atoms of Molecule
Total Number of Atoms: 45
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C4 |
C |
C1 |
R |
N |
N |
0 |
-3.559 |
0.546 |
-0.37 |
2 |
C5 |
C |
C2 |
R |
N |
N |
0 |
-2.314 |
1.254 |
0.171 |
3 |
C6 |
C |
C3 |
N |
N |
N |
0 |
-2.71 |
2.617 |
0.742 |
4 |
C11 |
C |
C4 |
R |
N |
N |
0 |
2.91 |
1.194 |
-0.527 |
5 |
C7 |
C |
C5 |
N |
N |
N |
0 |
0.924 |
-0.161 |
0.151 |
6 |
C8 |
C |
C6 |
S |
N |
N |
0 |
1.847 |
-1.314 |
0.552 |
7 |
C9 |
C |
C7 |
S |
N |
N |
0 |
3.192 |
-0.752 |
1.015 |
8 |
C10 |
C |
C8 |
N |
N |
N |
0 |
3.833 |
0.041 |
-0.126 |
9 |
C12 |
C |
C9 |
S |
N |
N |
0 |
1.564 |
0.632 |
-0.99 |
10 |
C3 |
C |
C10 |
S |
N |
N |
0 |
-3.164 |
-0.841 |
-0.885 |
11 |
C1 |
C |
C11 |
R |
N |
N |
0 |
-1.293 |
-0.833 |
0.767 |
12 |
C2 |
C |
C12 |
R |
N |
N |
0 |
-2.497 |
-1.625 |
0.25 |
13 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-0.333 |
-0.686 |
-0.281 |
14 |
O2 |
O |
O2 |
N |
N |
N |
0 |
-2.06 |
-2.894 |
-0.239 |
15 |
O3 |
O |
O3 |
N |
N |
N |
0 |
-4.332 |
-1.538 |
-1.325 |
16 |
O4 |
O |
O4 |
N |
N |
N |
0 |
-4.524 |
0.411 |
0.674 |
17 |
O5 |
O |
O5 |
N |
N |
N |
0 |
-1.725 |
0.458 |
1.202 |
18 |
O6 |
O |
O6 |
N |
N |
N |
0 |
-1.535 |
3.326 |
1.141 |
19 |
O8 |
O |
O7 |
N |
N |
N |
0 |
2.05 |
-2.174 |
-0.57 |
20 |
O9 |
O |
O8 |
N |
N |
N |
0 |
4.055 |
-1.828 |
1.39 |
21 |
O10 |
O |
O9 |
N |
N |
N |
0 |
5.09 |
0.566 |
0.306 |
22 |
O11 |
O |
O10 |
N |
N |
N |
0 |
3.509 |
1.934 |
-1.593 |
23 |
O12 |
O |
O11 |
N |
N |
N |
0 |
0.702 |
1.708 |
-1.365 |
24 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-3.984 |
1.13 |
-1.186 |
25 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-1.595 |
1.393 |
-0.636 |
26 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-3.239 |
3.19 |
-0.019 |
27 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-3.359 |
2.475 |
1.606 |
28 |
H5 |
H |
H5 |
N |
N |
N |
0 |
2.755 |
1.85 |
0.329 |
29 |
H6 |
H |
H6 |
N |
N |
N |
0 |
0.768 |
0.495 |
1.007 |
30 |
H7 |
H |
H7 |
N |
N |
N |
0 |
1.39 |
-1.879 |
1.365 |
31 |
H8 |
H |
H8 |
N |
N |
N |
0 |
3.037 |
-0.095 |
1.871 |
32 |
H9 |
H |
H9 |
N |
N |
N |
0 |
3.989 |
-0.615 |
-0.982 |
33 |
H10 |
H |
H10 |
N |
N |
N |
0 |
1.72 |
-0.025 |
-1.846 |
34 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-2.467 |
-0.737 |
-1.717 |
35 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-0.84 |
-1.365 |
1.603 |
36 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-3.212 |
-1.771 |
1.06 |
37 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-1.623 |
-3.443 |
0.427 |
38 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-4.155 |
-2.426 |
-1.664 |
39 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-5.339 |
-0.034 |
0.402 |
40 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-1.71 |
4.201 |
1.513 |
41 |
H18 |
H |
H18 |
N |
N |
N |
0 |
2.627 |
-2.929 |
-0.388 |
42 |
H19 |
H |
H19 |
N |
N |
N |
0 |
4.927 |
-1.545 |
1.694 |
43 |
H20 |
H |
H20 |
N |
N |
N |
0 |
5.727 |
-0.11 |
0.576 |
44 |
H21 |
H |
H21 |
N |
N |
N |
0 |
4.367 |
2.32 |
-1.37 |
45 |
H22 |
H |
H22 |
N |
N |
N |
0 |
1.046 |
2.254 |
-2.085 |
BQZ : Chemical Bonds
Total Number of Bonds: 46
BQZ : Used in PDB Entries
Total Number of PDB Entries: 2
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
BQZ |
6eq8 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725592048743) |
Bound ligand
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4 |
1 |
BQZ |
7exh ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725592048743) |
Bound ligand
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2 |
1 |
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