Chemical Components in the PDB

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XFS : Summary

Code

XFS

One-letter code

X

Molecule name

3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzoic acid
OpenEye OEToolkits 2.0.7 3-[2-[3-(2-hydroxy-2-oxoethyl)-5-methyl-1-benzofuran-2-yl]ethynyl]benzoic acid

Formula

C20 H14 O5

Formal charge

0

Molecular weight

334.322 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cc(ccc1)C(O)=O)C#Cc2oc3c(c2CC(O)=O)cc(C)cc3
SMILES CACTVS 3.385 Cc1ccc2oc(C#Cc3cccc(c3)C(O)=O)c(CC(O)=O)c2c1
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)C(=O)O)CC(=O)O
Canonical SMILES CACTVS 3.385 Cc1ccc2oc(C#Cc3cccc(c3)C(O)=O)c(CC(O)=O)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)C(=O)O)CC(=O)O

IUPAC InChI

InChI=1S/C20H14O5/c1-12-5-7-17-15(9-12)16(11-19(21)22)18(25-17)8-6-13-3-2-4-14(10-13)20(23)24/h2-5,7,9-10H,11H2,1H3,(H,21,22)(H,23,24)

IUPAC InChI key

WONLGTPKYNWPCG-UHFFFAOYSA-N
XFS

wwPDB Information

Atom count

39 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-16

Last modified at

2021-12-17

Status

Released

Obsoleted

Not Assigned