Chemical Components in the PDB

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FX4 : Summary

Code

FX4

One-letter code

X

Molecule name

[(5Z)-5-{[3-(carboxymethoxy)-4-methoxyphenyl]methylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

Synonyms

[5-(3-carboxymethoxy-4-methoxybenzylidene)-2,4-dioxothiazolidin-3-yl]acetic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 [(5Z)-5-{[3-(carboxymethoxy)-4-methoxyphenyl]methylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
OpenEye OEToolkits 1.5.0 2-[(5Z)-5-[[3-(carboxymethyloxy)-4-methoxy-phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethanoic acid

Formula

C15 H13 N O8 S

Formal charge

0

Molecular weight

367.331 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CN1C(=O)C(\SC1=O)=C\c2ccc(OC)c(OCC(=O)O)c2
SMILES CACTVS 3.341 COc1ccc(cc1OCC(O)=O)C=C2SC(=O)N(CC(O)=O)C2=O
SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1OCC(=O)O)C=C2C(=O)N(C(=O)S2)CC(=O)O
Canonical SMILES CACTVS 3.341 COc1ccc(cc1OCC(O)=O)\C=C2/SC(=O)N(CC(O)=O)C2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc(cc1OCC(=O)O)\C=C/2\C(=O)N(C(=O)S2)CC(=O)O

IUPAC InChI

InChI=1S/C15H13NO8S/c1-23-9-3-2-8(4-10(9)24-7-13(19)20)5-11-14(21)16(6-12(17)18)15(22)25-11/h2-5H,6-7H2,1H3,(H,17,18)(H,19,20)/b11-5-

IUPAC InChI key

DLKPSHJFPIKYCB-WZUFQYTHSA-N
FX4

wwPDB Information

Atom count

38 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-21

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned