Chemical Components in the PDB

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0WK : Summary

Code

0WK

One-letter code

X

Molecule name

1,5-anhydro-6-O-phosphono-D-glucitol

Systematic names

ProgramVersionName
ACDLabs 12.01 1,5-anhydro-6-O-phosphono-D-glucitol
OpenEye OEToolkits 1.7.6 [(2R,3S,4R,5S)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate

Formula

C6 H13 O8 P

Formal charge

0

Molecular weight

244.136 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC1OCC(O)C(O)C1O
SMILES CACTVS 3.370 O[CH]1CO[CH](CO[P](O)(O)=O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 C1C(C(C(C(O1)COP(=O)(O)O)O)O)O
Canonical SMILES CACTVS 3.370 O[C@H]1CO[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1[C@@H]([C@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O)O

IUPAC InChI

InChI=1S/C6H13O8P/c7-3-1-13-4(6(9)5(3)8)2-14-15(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/t3-,4+,5+,6+/m0/s1

IUPAC InChI key

KAJAXXUCVJFKFM-SLPGGIOYSA-N
0WK

wwPDB Information

Atom count

28 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-24

Last modified at

2013-06-28

Status

Released

Obsoleted

Not Assigned



0WK : Atoms of Molecule

Total Number of Atoms: 28
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -2.141 -1.796 -0.214
2 C2 C C2 S N N 0 -3.291 -0.919 0.288
3 C3 C C3 R N N 0 -3.098 0.509 -0.232
4 C4 C C4 S N N 0 -1.73 1.026 0.224
5 C5 C C5 R N N 0 -0.64 0.073 -0.275
6 C6 C C6 N N N 0 0.724 0.55 0.227
7 H1 H H1 N N N 0 -2.25 -2.803 0.188
8 H10 H H10 N N N 0 -5.022 1.078 0.044
9 H11 H H11 N N N 0 -2.165 2.986 -0.044
10 H12 H H12 N N N 0 3.37 -1.237 1.82
11 H13 H H13 N N N 0 5.142 -0.99 -0.781
12 H2 H H2 N N N 0 -2.162 -1.835 -1.303
13 H3 H H3 N N N 0 -3.296 -0.913 1.378
14 H4 H H4 N N N 0 -3.143 0.51 -1.321
15 H5 H H5 N N N 0 -1.702 1.072 1.313
16 H6 H H6 N N N 0 -0.642 0.059 -1.365
17 H7 H H7 N N N 0 0.881 1.586 -0.075
18 H8 H H8 N N N 0 0.756 0.48 1.314
19 H9 H H9 N N N 0 -4.718 -2.342 0.095
20 O1P O O1P N N N 0 3.694 1.342 -0.341
21 O2 O O2 N N N 0 -4.533 -1.438 -0.192
22 O2P O O2P N N N 0 3.595 -0.34 1.539
23 O3 O O3 N N N 0 -4.127 1.351 0.29
24 O3P O O3P N N N 0 4.188 -1.065 -0.918
25 O4 O O4 N N N 0 -1.508 2.33 -0.316
26 O5 O O5 N N N 0 -0.897 -1.243 0.219
27 O6 O O6 N N N 0 1.751 -0.27 -0.334
28 P P P N N N 0 3.315 -0.053 -0.021



0WK : Chemical Bonds

Total Number of Bonds: 28
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O3 C3 O C sing 1.43 N N
2 O4 C4 O C sing 1.43 N N
3 C4 C3 C C sing 1.53 N N
4 C4 C5 C C sing 1.53 N N
5 C3 C2 C C sing 1.53 N N
6 C6 C5 C C sing 1.53 N N
7 C6 O6 C O sing 1.43 N N
8 C5 O5 C O sing 1.43 N N
9 C2 O2 C O sing 1.43 N N
10 C2 C1 C C sing 1.53 N N
11 O5 C1 O C sing 1.43 N N
12 O6 P O P sing 1.61 N N
13 O1P P O P doub 1.48 N N
14 P O2P P O sing 1.61 N N
15 P O3P P O sing 1.61 N N
16 C1 H1 C H sing 1.09 N N
17 C1 H2 C H sing 1.09 N N
18 C2 H3 C H sing 1.09 N N
19 C3 H4 C H sing 1.09 N N
20 C4 H5 C H sing 1.09 N N
21 C5 H6 C H sing 1.09 N N
22 C6 H7 C H sing 1.09 N N
23 C6 H8 C H sing 1.09 N N
24 O2 H9 O H sing 0.97 N N
25 O3 H10 O H sing 0.97 N N
26 O4 H11 O H sing 0.97 N N
27 O2P H12 O H sing 0.97 N N
28 O3P H13 O H sing 0.97 N N



0WK : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
0WK 4fpb Open in New Window Bound ligand 4 1
0WK 4zfm Open in New Window Bound ligand 2 1