Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PHT : Summary

Code

PHT

One-letter code

X

Molecule name

PHTHALIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 benzene-1,2-dicarboxylic acid
OpenEye OEToolkits 1.5.0 phthalic acid

Formula

C8 H6 O4

Formal charge

0

Molecular weight

166.131 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1ccccc1C(=O)O
SMILES CACTVS 3.341 OC(=O)c1ccccc1C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)c1ccccc1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)

IUPAC InChI key

XNGIFLGASWRNHJ-UHFFFAOYSA-N
PHT

wwPDB Information

Atom count

18 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned