Chemical Components in the PDB

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OR4 : Summary

Code

OR4

One-letter code

X

Molecule name

[6-(benzyloxy)-1-benzofuran-3-yl]acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [6-(benzyloxy)-1-benzofuran-3-yl]acetic acid
OpenEye OEToolkits 2.0.7 2-(6-phenylmethoxy-1-benzofuran-3-yl)ethanoic acid

Formula

C17 H14 O4

Formal charge

0

Molecular weight

282.291 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(O)(Cc1c3c(oc1)cc(OCc2ccccc2)cc3)=O
SMILES CACTVS 3.385 OC(=O)Cc1coc2cc(OCc3ccccc3)ccc12
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)COc2ccc3c(c2)occ3CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)Cc1coc2cc(OCc3ccccc3)ccc12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)COc2ccc3c(c2)occ3CC(=O)O

IUPAC InChI

InChI=1S/C17H14O4/c18-17(19)8-13-11-21-16-9-14(6-7-15(13)16)20-10-12-4-2-1-3-5-12/h1-7,9,11H,8,10H2,(H,18,19)

IUPAC InChI key

VJEZHKLENQLLAZ-UHFFFAOYSA-N
OR4

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-02

Last modified at

2019-11-01

Status

Released

Obsoleted

Not Assigned