Chemical Components in the PDB

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CHK : Summary

Code

CHK

One-letter code

X

Molecule name

6-[(CYCLOHEXYLACETYL)(2-HYDROXYETHYL)AMINO]-6-DEOXY-D-XYLO-HEXITOL

Systematic names

ProgramVersionName
ACDLabs 10.04 6-[(cyclohexylacetyl)(2-hydroxyethyl)amino]-6-deoxy-D-allitol
OpenEye OEToolkits 1.5.0 2-cyclohexyl-N-(2-hydroxyethyl)-N-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]ethanamide

Formula

C16 H31 N O7

Formal charge

0

Molecular weight

349.42 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N(CC(O)C(O)C(O)C(O)CO)CCO)CC1CCCCC1
SMILES CACTVS 3.341 OCCN(C[CH](O)[CH](O)[CH](O)[CH](O)CO)C(=O)CC1CCCCC1
SMILES OpenEye OEToolkits 1.5.0 C1CCC(CC1)CC(=O)N(CCO)CC(C(C(C(CO)O)O)O)O
Canonical SMILES CACTVS 3.341 OCCN(C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)C(=O)CC1CCCCC1
Canonical SMILES OpenEye OEToolkits 1.5.0 C1CCC(CC1)CC(=O)N(CCO)C[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O

IUPAC InChI

InChI=1S/C16H31NO7/c18-7-6-17(14(22)8-11-4-2-1-3-5-11)9-12(20)15(23)16(24)13(21)10-19/h11-13,15-16,18-21,23-24H,1-10H2/t12-,13+,15-,16+/m1/s1

IUPAC InChI key

DIWWAIOQKLBBRJ-CLWVCHIJSA-N
CHK

wwPDB Information

Atom count

55 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-11-24

Last modified at

2020-05-27

Status

Released

Obsoleted

Not Assigned