Chemical Components in the PDB

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CVM : Summary

Code

CVM

One-letter code

X

Molecule name

CYMAL-4

Synonyms

4-CYCLOHEXYLBUTYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-cyclohexylbutyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
OpenEye OEToolkits 1.6.1 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-(4-cyclohexylbutoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Formula

C22 H40 O11

Formal charge

0

Molecular weight

480.546 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(CCCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO
SMILES CACTVS 3.352 OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.6.1 C1CCC(CC1)CCCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O
Canonical SMILES CACTVS 3.352 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.6.1 C1CCC(CC1)CCCCO[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/C22H40O11/c23-10-13-15(25)16(26)18(28)22(31-13)33-20-14(11-24)32-21(19(29)17(20)27)30-9-5-4-8-12-6-2-1-3-7-12/h12-29H,1-11H2/t13-,14-,15-,16+,17-,18-,19-,20-,21-,22-/m1/s1

IUPAC InChI key

JRNQXDHDSXBSFV-WXFJLFHKSA-N
CVM

wwPDB Information

Atom count

73 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-05-11

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned