Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

4GB : Summary

Code

4GB

One-letter code

X

Molecule name

N-{5-(azepan-1-ylsulfonyl)-2-[(ethylsulfanyl)methoxy]phenyl}acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{5-(azepan-1-ylsulfonyl)-2-[(ethylsulfanyl)methoxy]phenyl}acetamide
OpenEye OEToolkits 1.9.2 N-[5-(azepan-1-ylsulfonyl)-2-(ethylsulfanylmethoxy)phenyl]ethanamide

Formula

C17 H26 N2 O4 S2

Formal charge

0

Molecular weight

386.529 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(c1ccc(OCSCC)c(c1)NC(=O)C)(=O)N2CCCCCC2
SMILES CACTVS 3.385 CCSCOc1ccc(cc1NC(C)=O)[S](=O)(=O)N2CCCCCC2
SMILES OpenEye OEToolkits 1.9.2 CCSCOc1ccc(cc1NC(=O)C)S(=O)(=O)N2CCCCCC2
Canonical SMILES CACTVS 3.385 CCSCOc1ccc(cc1NC(C)=O)[S](=O)(=O)N2CCCCCC2
Canonical SMILES OpenEye OEToolkits 1.9.2 CCSCOc1ccc(cc1NC(=O)C)S(=O)(=O)N2CCCCCC2

IUPAC InChI

InChI=1S/C17H26N2O4S2/c1-3-24-13-23-17-9-8-15(12-16(17)18-14(2)20)25(21,22)19-10-6-4-5-7-11-19/h8-9,12H,3-7,10-11,13H2,1-2H3,(H,18,20)

IUPAC InChI key

AIEGOEOVERPZDG-UHFFFAOYSA-N
4GB

wwPDB Information

Atom count

51 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-03-17

Last modified at

2016-10-07

Status

Released

Obsoleted

Not Assigned