Chemical Components in the PDB

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6QG : Summary

Code

6QG

One-letter code

X

Molecule name

3-methyl-5,8-dioxa-17lambda-thia-4,18-diazatetracyclo[18.2.2.1,.0]pentacosa-1(22),2(6),3,9,11,13(25),20,23-octaene-17,17-dione

Systematic names

Not Assigned

Formula

C21 H22 N2 O4 S

Formal charge

0

Molecular weight

398.475 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1noc2COc3cccc(CCC[S](=O)(=O)NCc4ccc(cc4)c12)c3
SMILES OpenEye OEToolkits 2.0.5 Cc1c-2c(on1)COc3cccc(c3)CCCS(=O)(=O)NCc4ccc2cc4
Canonical SMILES CACTVS 3.385 Cc1noc2COc3cccc(CCC[S](=O)(=O)NCc4ccc(cc4)c12)c3
Canonical SMILES OpenEye OEToolkits 2.0.5 Cc1c-2c(on1)COc3cccc(c3)CCCS(=O)(=O)NCc4ccc2cc4

IUPAC InChI

InChI=1S/C21H22N2O4S/c1-15-21-18-9-7-17(8-10-18)13-22-28(24,25)11-3-5-16-4-2-6-19(12-16)26-14-20(21)27-23-15/h2,4,6-10,12,22H,3,5,11,13-14H2,1H3

IUPAC InChI key

XUNBRRXZHVGCEW-UHFFFAOYSA-N
6QG

wwPDB Information

Atom count

50 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-03

Last modified at

2016-12-02

Status

Released

Obsoleted

Not Assigned