Chemical Components in the PDB

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QBA : Summary

Code

QBA

One-letter code

X

Molecule name

4,4'-{propane-1,3-diylbis[oxy(5-methoxy-1-benzothiene-6,2-diyl)]}bis(4-oxobutanoic acid)

Systematic names

ProgramVersionName
ACDLabs 12.01 4,4'-{propane-1,3-diylbis[oxy(5-methoxy-1-benzothiene-6,2-diyl)]}bis(4-oxobutanoic acid)
OpenEye OEToolkits 2.0.7 4-[5-methoxy-6-[3-[[5-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxidanylidene-butanoic acid

Formula

C29 H28 O10 S2

Formal charge

0

Molecular weight

600.657 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCC(=O)c1cc2c(s1)cc(c(c2)OC)OCCCOc3c(cc4c(c3)sc(C(=O)CCC(O)=O)c4)OC
SMILES CACTVS 3.385 COc1cc2cc(sc2cc1OCCCOc3cc4sc(cc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
SMILES OpenEye OEToolkits 2.0.7 COc1cc2cc(sc2cc1OCCCOc3cc4c(cc3OC)cc(s4)C(=O)CCC(=O)O)C(=O)CCC(=O)O
Canonical SMILES CACTVS 3.385 COc1cc2cc(sc2cc1OCCCOc3cc4sc(cc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc2cc(sc2cc1OCCCOc3cc4c(cc3OC)cc(s4)C(=O)CCC(=O)O)C(=O)CCC(=O)O

IUPAC InChI

InChI=1S/C29H28O10S2/c1-36-20-10-16-12-26(18(30)4-6-28(32)33)40-24(16)14-22(20)38-8-3-9-39-23-15-25-17(11-21(23)37-2)13-27(41-25)19(31)5-7-29(34)35/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35)

IUPAC InChI key

HFISEICXICVHGH-UHFFFAOYSA-N
QBA

wwPDB Information

Atom count

69 (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