Chemical Components in the PDB

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MFU : Summary

Code

MFU

One-letter code

X

Molecule name

methyl alpha-L-fucopyranoside

Synonyms

ALPHA-L-METHYL-FUCOSE
methyl 6-deoxy-alpha-L-galactopyranoside
methyl alpha-L-fucoside
methyl L-fucoside
methyl fucoside

Systematic names

ProgramVersionName
ACDLabs 10.04 methyl 6-deoxy-alpha-L-galactopyranoside
OpenEye OEToolkits 1.5.0 (2R,3S,4R,5S,6S)-2-methoxy-6-methyl-oxane-3,4,5-triol

Formula

C7 H14 O5

Formal charge

0

Molecular weight

178.183 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OC1C(O)C(O)C(OC1OC)C
SMILES CACTVS 3.341 CO[CH]1O[CH](C)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 CC1C(C(C(C(O1)OC)O)O)O
Canonical SMILES CACTVS 3.341 CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)O)O)O

IUPAC InChI

InChI=1S/C7H14O5/c1-3-4(8)5(9)6(10)7(11-2)12-3/h3-10H,1-2H3/t3-,4+,5+,6-,7+/m0/s1

IUPAC InChI key

OHWCAVRRXKJCRB-CXNFULCWSA-N
MFU

wwPDB Information

Atom count

26 (12 without Hydrogen)

Polymer type

Saccharide

Type description

L-saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

FUC

Defined at

1999-07-08

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned



MFU : Atoms of Molecule

Total Number of Atoms: 26
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 -0.873 -0.638 0.792
2 C2 C C2 S N N 0 -1.048 -0.552 -0.725
3 C3 C C3 R N N 0 -0.221 0.62 -1.259
4 C4 C C4 S N N 0 1.225 0.458 -0.779
5 C5 C C5 S N N 0 1.23 0.296 0.742
6 C6 C C6 N N N 0 2.672 0.167 1.234
7 O1 O O1 N N N 0 -1.294 0.589 1.389
8 O2 O O2 N N N 0 -2.427 -0.345 -1.036
9 O3 O O3 N N N 0 -0.254 0.624 -2.688
10 O4 O O4 N N N 0 1.805 -0.698 -1.385
11 O5 O O5 N N N 0 0.498 -0.872 1.106
12 CM C CM N N N 0 -1.11 0.447 2.799
13 H1 H H1 N N N 0 -1.478 -1.457 1.181
14 H2 H H2 N N N 0 -0.705 -1.479 -1.185
15 H3 H H3 N N N 0 -0.629 1.558 -0.882
16 H4 H H4 N N N 0 1.801 1.341 -1.054
17 H5 H H5 N N N 0 0.767 1.17 1.201
18 H61 H H61 N N N 0 2.678 0.057 2.318
19 H62 H H62 N N N 0 3.135 -0.708 0.777
20 H63 H H63 N N N 0 3.232 1.06 0.956
21 HO2 H HO2 N N Y 0 -2.91 -1.105 -0.683
22 HO3 H HO3 N N Y 0 -1.18 0.728 -2.946
23 HO4 H HO4 N N Y 0 2.71 -0.765 -1.05
24 HM1 H HM1 N N N 0 -1.42 1.364 3.3
25 HM2 H HM2 N N N 0 -1.713 -0.385 3.161
26 HM3 H HM3 N N N 0 -0.059 0.255 3.011



MFU : Chemical Bonds

Total Number of Bonds: 26
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.53 N N
2 C1 O1 C O sing 1.43 N N
3 C1 O5 C O sing 1.43 N N
4 C1 H1 C H sing 1.09 N N
5 C2 C3 C C sing 1.53 N N
6 C2 O2 C O sing 1.43 N N
7 C2 H2 C H sing 1.09 N N
8 C3 C4 C C sing 1.53 N N
9 C3 O3 C O sing 1.43 N N
10 C3 H3 C H sing 1.09 N N
11 C4 C5 C C sing 1.53 N N
12 C4 O4 C O sing 1.43 N N
13 C4 H4 C H sing 1.09 N N
14 C5 C6 C C sing 1.53 N N
15 C5 O5 C O sing 1.43 N N
16 C5 H5 C H sing 1.09 N N
17 C6 H61 C H sing 1.09 N N
18 C6 H62 C H sing 1.09 N N
19 C6 H63 C H sing 1.09 N N
20 O1 CM O C sing 1.43 N N
21 O2 HO2 O H sing 0.97 N N
22 O3 HO3 O H sing 0.97 N N
23 O4 HO4 O H sing 0.97 N N
24 CM HM1 C H sing 1.09 N N
25 CM HM2 C H sing 1.09 N N
26 CM HM3 C H sing 1.09 N N



MFU : Used in PDB Entries

Total Number of PDB Entries: 23
Ligand Code PDB Entry ID Type Total Distinct
MFU 1cb8 Open in New Window s 1 1
MFU 1jxn Open in New Window Bound ligand 4 1
MFU 1kww Open in New Window Bound ligand 3 1
MFU 1rdi Open in New Window Bound ligand 2 1
MFU 2boi Open in New Window Bound ligand 2 1
MFU 2bt9 Open in New Window Bound ligand 6 1
MFU 2jdm Open in New Window Bound ligand 3 1
MFU 2jdp Open in New Window Bound ligand 4 1
MFU 2jdu Open in New Window Bound ligand 2 1
MFU 4csd Open in New Window Bound ligand 12 1
MFU 5a6x Open in New Window Bound ligand 4 1
MFU 5mxc Open in New Window Bound ligand 5 1
MFU 5mxf Open in New Window Bound ligand 2 1
MFU 6f7x Open in New Window Bound ligand 6 1
MFU 6h9v Open in New Window Bound ligand 2 1
MFU 6htn Open in New Window Bound ligand 18 1
MFU 6su0 Open in New Window Bound ligand 12 1
MFU 6t99 Open in New Window Bound ligand 18 1
MFU 6t9b Open in New Window Bound ligand 18 1
MFU 6trv Open in New Window Bound ligand 9 1
MFU 7c39 Open in New Window Bound ligand 6 1
MFU 7p2i Open in New Window Bound ligand 6 1
MFU 8cf6 Open in New Window Bound ligand 6 1