Chemical Components in the PDB

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BQZ : Summary

Code

BQZ

One-letter code

X

Molecule name

galactinol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (1~{S},2~{R},4~{S},5~{S})-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol

Formula

C12 H22 O11

Formal charge

0

Molecular weight

342.296 Da

SMILES

TypeProgramVersionDescriptor
SMILES 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 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 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 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

IUPAC InChI

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

VCWMRQDBPZKXKG-DXNLKLAMSA-N
BQZ

wwPDB Information

Atom count

45 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-12

Last modified at

2018-04-13

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O6 C6 O C sing 1.43 N N
2 C6 C5 C C sing 1.53 N N
3 O5 C5 O C sing 1.43 N N
4 O5 C1 O C sing 1.43 N N
5 C5 C4 C C sing 1.53 N N
6 O4 C4 O C sing 1.43 N N
7 O12 C12 O C sing 1.43 N N
8 C4 C3 C C sing 1.53 N N
9 C11 O11 C O sing 1.43 N N
10 C11 C12 C C sing 1.53 N N
11 C11 C10 C C sing 1.53 N N
12 O10 C10 O C sing 1.43 N N
13 C1 O1 C O sing 1.43 N N
14 C1 C2 C C sing 1.53 N N
15 C7 C12 C C sing 1.53 N N
16 C7 O1 C O sing 1.43 N N
17 C7 C8 C C sing 1.53 N N
18 C9 C10 C C sing 1.53 N N
19 C9 O9 C O sing 1.43 N N
20 C9 C8 C C sing 1.53 N N
21 C8 O8 C O sing 1.43 N N
22 C2 C3 C C sing 1.53 N N
23 C2 O2 C O sing 1.43 N N
24 C3 O3 C O sing 1.43 N N
25 C4 H1 C H sing 1.09 N N
26 C5 H2 C H sing 1.09 N N
27 C6 H3 C H sing 1.09 N N
28 C6 H4 C H sing 1.09 N N
29 C11 H5 C H sing 1.09 N N
30 C7 H6 C H sing 1.09 N N
31 C8 H7 C H sing 1.09 N N
32 C9 H8 C H sing 1.09 N N
33 C10 H9 C H sing 1.09 N N
34 C12 H10 C H sing 1.09 N N
35 C3 H11 C H sing 1.09 N N
36 C1 H12 C H sing 1.09 N N
37 C2 H13 C H sing 1.09 N N
38 O2 H14 O H sing 0.97 N N
39 O3 H15 O H sing 0.97 N N
40 O4 H16 O H sing 0.97 N N
41 O6 H17 O H sing 0.97 N N
42 O8 H18 O H sing 0.97 N N
43 O9 H19 O H sing 0.97 N N
44 O10 H20 O H sing 0.97 N N
45 O11 H21 O H sing 0.97 N N
46 O12 H22 O H sing 0.97 N N



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 Bound ligand 4 1
BQZ 7exh Open in New Window Bound ligand 2 1