Chemical Components in the PDB

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ZEL : Summary

Code

ZEL

One-letter code

X

Molecule name

methyl beta-D-altropyranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl beta-D-altropyranoside
OpenEye OEToolkits 1.7.6 (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-methoxy-oxane-3,4,5-triol

Formula

C7 H14 O6

Formal charge

0

Molecular weight

194.182 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1C(O)C(O)C(OC1OC)CO
SMILES CACTVS 3.370 CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 COC1C(C(C(C(O1)CO)O)O)O
Canonical SMILES CACTVS 3.370 CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 CO[C@H]1[C@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O

IUPAC InChI

InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5-,6+,7-/m1/s1

IUPAC InChI key

HOVAGTYPODGVJG-BNWJMWRWSA-N
ZEL

wwPDB Information

Atom count

27 (13 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-18

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned



ZEL : Atoms of Molecule

Total Number of Atoms: 27
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 R N N 0 1.317 0.04 0.355
2 C1M C C1M N N N 0 3.082 -1.571 0.548
3 C2 C C2 S N N 0 1.004 1.433 -0.198
4 C3 C C3 R N N 0 -0.443 1.797 0.149
5 C4 C C4 S N N 0 -1.378 0.724 -0.418
6 C5 C C5 R N N 0 -0.972 -0.642 0.143
7 C6 C C6 N N N 0 -1.863 -1.728 -0.464
8 H1 H H1 N N N 0 1.23 0.051 1.441
9 H1M1 H H1M1 N N N 0 3.055 -1.507 1.636
10 H1M2 H H1M2 N N N 0 2.422 -2.371 0.215
11 H1M3 H H1M3 N N N 0 4.101 -1.78 0.222
12 H2 H H2 N N N 0 1.681 2.162 0.248
13 H3 H H3 N N N 0 -0.69 2.765 -0.288
14 H4 H H4 N N N 0 -1.3 0.71 -1.505
15 H5 H H5 N N N 0 -1.089 -0.64 1.227
16 H61 H H61 N N N 0 -2.909 -1.479 -0.289
17 H62 H H62 N N N 0 -1.679 -1.79 -1.537
18 HO2 H HO2 N N Y 0 2.063 1.205 -1.908
19 HO3 H HO3 N N Y 0 -0.025 2.517 1.995
20 HO4 H HO4 N N Y 0 -3.046 1.869 -0.356
21 HO6 H HO6 N N Y 0 -2.092 -3.722 -0.193
22 O1 O O1 N N N 0 2.648 -0.33 -0.013
23 O2 O O2 N N N 0 1.17 1.432 -1.617
24 O3 O O3 N N N 0 -0.593 1.861 1.568
25 O4 O O4 N N N 0 -2.724 1.015 -0.039
26 O5 O O5 N N N 0 0.393 -0.905 -0.188
27 O6 O O6 N N N 0 -1.563 -2.986 0.144



ZEL : Chemical Bonds

Total Number of Bonds: 27
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 O5 C O sing 1.43 N N
2 C1 O1 C O sing 1.43 N N
3 C1 C2 C C sing 1.53 N N
4 C1 H1 C H sing 1.09 N N
5 O1 C1M O C sing 1.43 N N
6 C1M H1M1 C H sing 1.09 N N
7 C1M H1M2 C H sing 1.09 N N
8 C1M H1M3 C H sing 1.09 N N
9 C2 O2 C O sing 1.43 N N
10 O2 HO2 O H sing 0.97 N N
11 C2 H2 C H sing 1.09 N N
12 C2 C3 C C sing 1.53 N N
13 C3 O3 C O sing 1.43 N N
14 C3 H3 C H sing 1.09 N N
15 O3 HO3 O H sing 0.97 N N
16 C3 C4 C C sing 1.53 N N
17 C4 O4 C O sing 1.43 N N
18 C4 H4 C H sing 1.09 N N
19 O4 HO4 O H sing 0.97 N N
20 C4 C5 C C sing 1.53 N N
21 C5 O5 C O sing 1.43 N N
22 C5 H5 C H sing 1.09 N N
23 C5 C6 C C sing 1.53 N N
24 C6 H61 C H sing 1.09 N N
25 C6 H62 C H sing 1.09 N N
26 C6 O6 C O sing 1.43 N N
27 O6 HO6 O H sing 0.97 N N



ZEL : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
ZEL 2p37 Open in New Window s 4 1