Chemical Components in the PDB

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QBG : Summary

Code

QBG

One-letter code

X

Molecule name

4-[5-(2-{[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}ethoxy)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[5-(2-{[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}ethoxy)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
OpenEye OEToolkits 2.0.7 4-[5-[2-[[4-fluoranyl-6-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxidanylidene-butanoic acid

Formula

C28 H25 F O10 S2

Formal charge

0

Molecular weight

604.621 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(=O)CCC(=O)c1sc2c(c1)cc(c(c2)OC)OCCOc4c(F)c3cc(C(=O)CCC(=O)O)sc3cc4OC
SMILES CACTVS 3.385 COc1cc2sc(cc2cc1OCCOc3c(F)c4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
SMILES OpenEye OEToolkits 2.0.7 COc1cc2c(cc1OCCOc3c(cc4c(c3F)cc(s4)C(=O)CCC(=O)O)OC)cc(s2)C(=O)CCC(=O)O
Canonical SMILES CACTVS 3.385 COc1cc2sc(cc2cc1OCCOc3c(F)c4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc2c(cc1OCCOc3c(cc4c(c3F)cc(s4)C(=O)CCC(=O)O)OC)cc(s2)C(=O)CCC(=O)O

IUPAC InChI

InChI=1S/C28H25FO10S2/c1-36-18-12-21-14(10-23(40-21)16(30)3-5-25(32)33)9-19(18)38-7-8-39-28-20(37-2)13-22-15(27(28)29)11-24(41-22)17(31)4-6-26(34)35/h9-13H,3-8H2,1-2H3,(H,32,33)(H,34,35)

IUPAC InChI key

TYWKGFXEWNXHOE-UHFFFAOYSA-N
QBG

wwPDB Information

Atom count

66 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-10

Last modified at

2020-08-14

Status

Released

Obsoleted

Not Assigned