Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

QBD : Summary

Code

QBD

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C29 H28 O8 S2

Formal charge

0

Molecular weight

568.658 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(CCC(=O)c1sc2c(c1)cc(c(c2)CCCc4c3cc(C(CCC(=O)O)=O)sc3cc(c4)OC)OC)=O
SMILES CACTVS 3.385 COc1cc(CCCc2cc3sc(cc3cc2OC)C(=O)CCC(O)=O)c4cc(sc4c1)C(=O)CCC(O)=O
SMILES OpenEye OEToolkits 2.0.7 COc1cc(c2cc(sc2c1)C(=O)CCC(=O)O)CCCc3cc4c(cc3OC)cc(s4)C(=O)CCC(=O)O
Canonical SMILES CACTVS 3.385 COc1cc(CCCc2cc3sc(cc3cc2OC)C(=O)CCC(O)=O)c4cc(sc4c1)C(=O)CCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(c2cc(sc2c1)C(=O)CCC(=O)O)CCCc3cc4c(cc3OC)cc(s4)C(=O)CCC(=O)O

IUPAC InChI

InChI=1S/C29H28O8S2/c1-36-19-10-16(20-15-27(39-25(20)14-19)22(31)7-9-29(34)35)4-3-5-17-12-24-18(11-23(17)37-2)13-26(38-24)21(30)6-8-28(32)33/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35)

IUPAC InChI key

FAUOOVCIHNKOFE-UHFFFAOYSA-N
QBD

wwPDB Information

Atom count

67 (39 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