Chemical Components in the PDB

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QBJ : Summary

Code

QBJ

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C29 H26 O9 S2

Formal charge

0

Molecular weight

582.641 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(CCC(=O)c1sc2c(c1)cc(c(c2)OC)OC[C@H]=[C@H]c4cc3cc(C(CCC(=O)O)=O)sc3cc4OC)=O
SMILES CACTVS 3.385 COc1cc2sc(cc2cc1OCC=Cc3cc4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
SMILES OpenEye OEToolkits 2.0.7 COc1cc2c(cc1C=CCOc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)cc(s2)C(=O)CCC(=O)O
Canonical SMILES CACTVS 3.385 COc1cc2sc(cc2cc1OC\C=C/c3cc4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc2c(cc1/C=C\COc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)cc(s2)C(=O)CCC(=O)O

IUPAC InChI

InChI=1S/C29H26O9S2/c1-36-21-14-24-17(12-26(39-24)19(30)5-7-28(32)33)10-16(21)4-3-9-38-23-11-18-13-27(20(31)6-8-29(34)35)40-25(18)15-22(23)37-2/h3-4,10-15H,5-9H2,1-2H3,(H,32,33)(H,34,35)/b4-3-

IUPAC InChI key

UVEPEZVZXOBRFP-ARJAWSKDSA-N
QBJ

wwPDB Information

Atom count

66 (40 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