Chemical Components in the PDB

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BE7 : Summary

Code

BE7

One-letter code

X

Molecule name

(4-CARBOXYPHENYL)(CHLORO)MERCURY

Synonyms

P-CHLOROMERCURIBENZOIC ACID
(4-carboxyphenyl)-chloranyl-mercury

Systematic names

ProgramVersionName
ACDLabs 10.04 (4-carboxyphenyl)(chloro)mercury
OpenEye OEToolkits 1.5.0 (4-carboxyphenyl)-chloro-mercury

Formula

C7 H5 Cl Hg O2

Formal charge

0

Molecular weight

357.156 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1ccc([Hg]Cl)cc1
SMILES CACTVS 3.341 OC(=O)c1ccc([Hg]Cl)cc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)O)[Hg]Cl
Canonical SMILES CACTVS 3.341 OC(=O)c1ccc([Hg]Cl)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)O)[Hg]Cl

IUPAC InChI

InChI=1S/C7H5O2.ClH.Hg/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);1H;/q;;+1/p-1

IUPAC InChI key

YFZOUMNUDGGHIW-UHFFFAOYSA-M
BE7

wwPDB Information

Atom count

16 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-09-13

Last modified at

2024-02-21

Status

Released

Obsoleted

Not Assigned