Chemical Components in the PDB

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0FW : Summary

Code

0FW

One-letter code

X

Molecule name

4-{3-[(biphenyl-4-ylcarbonyl)amino]phenoxy}benzene-1,2-dicarboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{3-[(biphenyl-4-ylcarbonyl)amino]phenoxy}benzene-1,2-dicarboxylic acid
OpenEye OEToolkits 1.7.2 4-[3-[(4-phenylphenyl)carbonylamino]phenoxy]phthalic acid

Formula

C27 H19 N O6

Formal charge

0

Molecular weight

453.443 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c4cc(Oc1cccc(c1)NC(=O)c3ccc(c2ccccc2)cc3)ccc4C(=O)O
SMILES CACTVS 3.370 OC(=O)c1ccc(Oc2cccc(NC(=O)c3ccc(cc3)c4ccccc4)c2)cc1C(O)=O
SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)c2ccc(cc2)C(=O)Nc3cccc(c3)Oc4ccc(c(c4)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1ccc(Oc2cccc(NC(=O)c3ccc(cc3)c4ccccc4)c2)cc1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)c2ccc(cc2)C(=O)Nc3cccc(c3)Oc4ccc(c(c4)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C27H19NO6/c29-25(19-11-9-18(10-12-19)17-5-2-1-3-6-17)28-20-7-4-8-21(15-20)34-22-13-14-23(26(30)31)24(16-22)27(32)33/h1-16H,(H,28,29)(H,30,31)(H,32,33)

IUPAC InChI key

RUUIIXBPIYJULM-UHFFFAOYSA-N
0FW

wwPDB Information

Atom count

53 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-17

Last modified at

2012-12-14

Status

Released

Obsoleted

Not Assigned