Chemical Components in the PDB

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ZHE : Summary

Code

ZHE

One-letter code

X

Molecule name

cyclohexylmethyl 2-acetamido-2-deoxy-beta-D-glucopyranoside

Systematic names

ProgramVersionName
ACDLabs 12.01 cyclohexylmethyl 2-acetamido-2-deoxy-beta-D-glucopyranoside
OpenEye OEToolkits 2.0.7 ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2-(cyclohexylmethoxy)-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide

Formula

C15 H27 N O6

Formal charge

0

Molecular weight

317.378 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(=O)NC1C(O)C(O)C(CO)OC1OCC1CCCCC1
SMILES CACTVS 3.385 CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1OCC2CCCCC2
SMILES OpenEye OEToolkits 2.0.7 CC(=O)NC1C(C(C(OC1OCC2CCCCC2)CO)O)O
Canonical SMILES CACTVS 3.385 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCC2CCCCC2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCC2CCCCC2)CO)O)O

IUPAC InChI

InChI=1S/C15H27NO6/c1-9(18)16-12-14(20)13(19)11(7-17)22-15(12)21-8-10-5-3-2-4-6-10/h10-15,17,19-20H,2-8H2,1H3,(H,16,18)/t11-,12-,13-,14-,15-/m1/s1

IUPAC InChI key

ZYHQMRNILDNVCD-KJWHEZOQSA-N
ZHE

wwPDB Information

Atom count

49 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-10

Last modified at

2023-05-19

Status

Released

Obsoleted

Not Assigned