Chemical Components in the PDB

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L3C : Summary

Code

L3C

One-letter code

X

Molecule name

4-(chloromethyl)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(chloromethyl)benzoic acid
OpenEye OEToolkits 2.0.7 4-(chloromethyl)benzoic acid

Formula

C8 H7 Cl O2

Formal charge

0

Molecular weight

170.593 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 ClCc1ccc(cc1)C(=O)O
SMILES CACTVS 3.385 OC(=O)c1ccc(CCl)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CCl)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(CCl)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CCl)C(=O)O

IUPAC InChI

InChI=1S/C8H7ClO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)

IUPAC InChI key

OITNBJHJJGMFBN-UHFFFAOYSA-N
L3C

wwPDB Information

Atom count

18 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-25

Last modified at

2023-03-10

Status

Released

Obsoleted

Not Assigned