Chemical Components in the PDB

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VII : Summary

Code

VII

One-letter code

X

Molecule name

2,5-DIPHENYLFURAN-3,4-DICARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2,5-diphenylfuran-3,4-dicarboxylic acid
OpenEye OEToolkits 1.5.0 2,5-diphenylfuran-3,4-dicarboxylic acid

Formula

C18 H12 O5

Formal charge

0

Molecular weight

308.285 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c2c(oc(c1ccccc1)c2C(=O)O)c3ccccc3
SMILES CACTVS 3.341 OC(=O)c1c(oc(c2ccccc2)c1C(O)=O)c3ccccc3
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2c(c(c(o2)c3ccccc3)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)c1c(oc(c2ccccc2)c1C(O)=O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2c(c(c(o2)c3ccccc3)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C18H12O5/c19-17(20)13-14(18(21)22)16(12-9-5-2-6-10-12)23-15(13)11-7-3-1-4-8-11/h1-10H,(H,19,20)(H,21,22)

IUPAC InChI key

QPKYPOMZPFDBEZ-UHFFFAOYSA-N
VII

wwPDB Information

Atom count

35 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-03-30

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned