Chemical Components in the PDB

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93V : Summary

Code

93V

One-letter code

X

Molecule name

2-(4-methoxyphenyl)furan-3,4-dicarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4-methoxyphenyl)furan-3,4-dicarboxylic acid
OpenEye OEToolkits 2.0.6 2-(4-methoxyphenyl)furan-3,4-dicarboxylic acid

Formula

C13 H10 O6

Formal charge

0

Molecular weight

262.215 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(O)(c2c(c1ccc(cc1)OC)occ2C(=O)O)=O
SMILES CACTVS 3.385 COc1ccc(cc1)c2occ(C(O)=O)c2C(O)=O
SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)c2c(c(co2)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)c2occ(C(O)=O)c2C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)c2c(c(co2)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C13H10O6/c1-18-8-4-2-7(3-5-8)11-10(13(16)17)9(6-19-11)12(14)15/h2-6H,1H3,(H,14,15)(H,16,17)

IUPAC InChI key

QPGWVRKHYHUXOV-UHFFFAOYSA-N
93V

wwPDB Information

Atom count

29 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-03

Last modified at

2019-01-04

Status

Released

Obsoleted

Not Assigned