Chemical Components in the PDB

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CA7 : Summary

Code

CA7

One-letter code

X

Molecule name

7-cyclohexylheptyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 7-cyclohexylheptyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
OpenEye OEToolkits 1.7.2 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-(7-cyclohexylheptoxy)-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Formula

C25 H46 O11

Formal charge

0

Molecular weight

522.626 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(CCCCCCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO
SMILES CACTVS 3.370 OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](OCCCCCCCC3CCCCC3)O[CH]2CO)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.2 C1CCC(CC1)CCCCCCCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O
Canonical SMILES CACTVS 3.370 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCCCCCCC3CCCCC3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.2 C1CCC(CC1)CCCCCCCO[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/C25H46O11/c26-13-16-18(28)19(29)21(31)25(34-16)36-23-17(14-27)35-24(22(32)20(23)30)33-12-8-3-1-2-5-9-15-10-6-4-7-11-15/h15-32H,1-14H2/t16-,17-,18-,19+,20-,21-,22-,23-,24-,25-/m1/s1

IUPAC InChI key

BEKAVONQUWHNMM-IYBATYGCSA-N
CA7

wwPDB Information

Atom count

82 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-20

Last modified at

2011-07-29

Status

Released

Obsoleted

Not Assigned