Chemical Components in the PDB

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CM5 : Summary

Code

CM5

One-letter code

X

Molecule name

5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE

Synonyms

5-CYCLOHEXYLPENTYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE
CYMAL-5

Systematic names

ProgramVersionName
ACDLabs 10.04 5-cyclohexylpentyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
OpenEye OEToolkits 1.5.0 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-(5-cyclohexylpentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Formula

C23 H42 O11

Formal charge

0

Molecular weight

494.573 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(CCCCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO
SMILES CACTVS 3.341 OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCCCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 C1CCC(CC1)CCCCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O
Canonical SMILES CACTVS 3.341 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1CCC(CC1)CCCCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O

IUPAC InChI

InChI=1S/C23H42O11/c24-11-14-16(26)17(27)19(29)23(32-14)34-21-15(12-25)33-22(20(30)18(21)28)31-10-6-2-5-9-13-7-3-1-4-8-13/h13-30H,1-12H2/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23-/m1/s1

IUPAC InChI key

RVTGFZGNOSKUDA-ZNGNCRBCSA-N
CM5

wwPDB Information

Atom count

76 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-10-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned