Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

LV5 : Summary

Code

LV5

One-letter code

X

Molecule name

3,4-Dichloroaniline

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3,4-bis(chloranyl)aniline

Formula

C6 H5 Cl2 N

Formal charge

0

Molecular weight

162.017 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ccc(Cl)c(Cl)c1
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1N)Cl)Cl
Canonical SMILES CACTVS 3.385 Nc1ccc(Cl)c(Cl)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1N)Cl)Cl

IUPAC InChI

InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2

IUPAC InChI key

SDYWXFYBZPNOFX-UHFFFAOYSA-N
LV5

wwPDB Information

Atom count

14 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-13

Last modified at

2020-09-25

Status

Released

Obsoleted

Not Assigned