Chemical Components in the PDB

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8LL : Summary

Code

8LL

One-letter code

X

Molecule name

5-(dimethylamino)-~{N}-[2-(2-hexoxyethoxy)ethyl]naphthalene-1-sulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-(dimethylamino)-~{N}-[2-(2-hexoxyethoxy)ethyl]naphthalene-1-sulfonamide

Formula

C22 H34 N2 O4 S

Formal charge

0

Molecular weight

422.581 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCOCCOCCN[S](=O)(=O)c1cccc2c(cccc12)N(C)C
SMILES OpenEye OEToolkits 2.0.6 CCCCCCOCCOCCNS(=O)(=O)c1cccc2c1cccc2N(C)C
Canonical SMILES CACTVS 3.385 CCCCCCOCCOCCN[S](=O)(=O)c1cccc2c(cccc12)N(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCOCCOCCNS(=O)(=O)c1cccc2c1cccc2N(C)C

IUPAC InChI

InChI=1S/C22H34N2O4S/c1-4-5-6-7-15-27-17-18-28-16-14-23-29(25,26)22-13-9-10-19-20(22)11-8-12-21(19)24(2)3/h8-13,23H,4-7,14-18H2,1-3H3

IUPAC InChI key

ZQDZHRAPTBKCCR-UHFFFAOYSA-N
8LL

wwPDB Information

Atom count

63 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-02

Last modified at

2017-09-01

Status

Released

Obsoleted

Not Assigned