Chemical Components in the PDB

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MCU : Summary

Code

MCU

One-letter code

X

Molecule name

methyl 4-O-methyl-beta-D-glucopyranuronate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 4-O-methyl-beta-D-glucopyranuronate
OpenEye OEToolkits 1.7.6 methyl (2S,3S,4R,5R,6R)-3-methoxy-4,5,6-tris(oxidanyl)oxane-2-carboxylate

Formula

C8 H14 O7

Formal charge

0

Molecular weight

222.193 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC)C1OC(O)C(O)C(O)C1OC
SMILES CACTVS 3.370 CO[CH]1[CH](O)[CH](O)[CH](O)O[CH]1C(=O)OC
SMILES OpenEye OEToolkits 1.7.6 COC1C(C(C(OC1C(=O)OC)O)O)O
Canonical SMILES CACTVS 3.370 CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C(=O)OC
Canonical SMILES OpenEye OEToolkits 1.7.6 CO[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1C(=O)OC)O)O)O

IUPAC InChI

InChI=1S/C8H14O7/c1-13-5-3(9)4(10)7(11)15-6(5)8(12)14-2/h3-7,9-11H,1-2H3/t3-,4-,5+,6+,7-/m1/s1

IUPAC InChI key

MKGHDZIEKZPBCZ-ULQPCXBYSA-N
MCU

wwPDB Information

Atom count

29 (15 without Hydrogen)

Polymer type

Saccharide

Type description

SACCHARIDE

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-18

Last modified at

2012-12-28

Status

Released

Obsoleted

Not Assigned