Chemical Components in the PDB

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PHH : Summary

Code

PHH

One-letter code

X

Molecule name

4,5,6,7-TETRACHLORO-PHTHALIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 4,5,6,7-tetrachloro-2-benzofuran-1(3H)-one
OpenEye OEToolkits 1.5.0 4,5,6,7-tetrachloro-3H-2-benzofuran-1-one

Formula

C8 H2 Cl4 O2

Formal charge

0

Molecular weight

271.912 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1OCc2c1c(Cl)c(Cl)c(Cl)c2Cl
SMILES CACTVS 3.341 Clc1c(Cl)c(Cl)c2C(=O)OCc2c1Cl
SMILES OpenEye OEToolkits 1.5.0 C1c2c(c(c(c(c2Cl)Cl)Cl)Cl)C(=O)O1
Canonical SMILES CACTVS 3.341 Clc1c(Cl)c(Cl)c2C(=O)OCc2c1Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 C1c2c(c(c(c(c2Cl)Cl)Cl)Cl)C(=O)O1

IUPAC InChI

InChI=1S/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2

IUPAC InChI key

NMWKWBPNKPGATC-UHFFFAOYSA-N
PHH

wwPDB Information

Atom count

16 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-10-25

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned