Chemical Components in the PDB

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1K8 : Summary

Code

1K8

One-letter code

X

Molecule name

3-chloranyl-2-piperazin-1-yl-quinoline

Synonyms

BDM88855
153987774

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-chloranyl-2-piperazin-1-yl-quinoline

Formula

C13 H14 Cl N3

Formal charge

0

Molecular weight

247.723 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1cc2ccccc2nc1N3CCNCC3
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cc(c(n2)N3CCNCC3)Cl
Canonical SMILES CACTVS 3.385 Clc1cc2ccccc2nc1N3CCNCC3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cc(c(n2)N3CCNCC3)Cl

IUPAC InChI

InChI=1S/C13H14ClN3/c14-11-9-10-3-1-2-4-12(10)16-13(11)17-7-5-15-6-8-17/h1-4,9,15H,5-8H2

IUPAC InChI key

JJZVQFQJCHXCFQ-UHFFFAOYSA-N
1K8

wwPDB Information

Atom count

31 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-13

Last modified at

2021-12-24

Status

Released

Obsoleted

Not Assigned