Chemical Components in the PDB

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XQ1 : Summary

Code

XQ1

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C17 H14 O4

Formal charge

0

Molecular weight

282.291 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccc(OC)cc1c2ccc3c(coc3c2)CC(O)=O
SMILES CACTVS 3.385 COc1cccc(c1)c2ccc3c(CC(O)=O)coc3c2
SMILES OpenEye OEToolkits 2.0.7 COc1cccc(c1)c2ccc3c(c2)occ3CC(=O)O
Canonical SMILES CACTVS 3.385 COc1cccc(c1)c2ccc3c(CC(O)=O)coc3c2
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cccc(c1)c2ccc3c(c2)occ3CC(=O)O

IUPAC InChI

InChI=1S/C17H14O4/c1-20-14-4-2-3-11(7-14)12-5-6-15-13(9-17(18)19)10-21-16(15)8-12/h2-8,10H,9H2,1H3,(H,18,19)

IUPAC InChI key

BYTREUVWMDHJCQ-UHFFFAOYSA-N
XQ1

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

2020-12-29

Last modified at

2021-08-06

Status

Released

Obsoleted

Not Assigned