Chemical Components in the PDB

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KM1 : Summary

Code

KM1

One-letter code

X

Molecule name

5-chloro-8-[(3-chlorobenzyl)oxy]quinoline

Systematic names

ProgramVersionName
ACDLabs 12.01 5-chloro-8-[(3-chlorobenzyl)oxy]quinoline
OpenEye OEToolkits 1.7.0 5-chloro-8-[(3-chlorophenyl)methoxy]quinoline

Formula

C16 H11 Cl2 N O

Formal charge

0

Molecular weight

304.171 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1)COc2ccc(Cl)c3cccnc23
SMILES CACTVS 3.370 Clc1cccc(COc2ccc(Cl)c3cccnc23)c1
SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)Cl)COc2ccc(c3c2nccc3)Cl
Canonical SMILES CACTVS 3.370 Clc1cccc(COc2ccc(Cl)c3cccnc23)c1
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)Cl)COc2ccc(c3c2nccc3)Cl

IUPAC InChI

InChI=1S/C16H11Cl2NO/c17-12-4-1-3-11(9-12)10-20-15-7-6-14(18)13-5-2-8-19-16(13)15/h1-9H,10H2

IUPAC InChI key

BIHPUIBBWFPTCY-UHFFFAOYSA-N
KM1

wwPDB Information

Atom count

31 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-04-30

Last modified at

2012-02-24

Status

Released

Obsoleted

Not Assigned