Chemical Components in the PDB

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IBY : Summary

Code

IBY

One-letter code

X

Molecule name

2-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]quinoline

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl]quinoline
OpenEye OEToolkits 2.0.7 2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]quinoline

Formula

C21 H19 N3

Formal charge

0

Molecular weight

313.396 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cn1cc(nc1CCc1ccc2ccccc2n1)c1ccccc1
SMILES CACTVS 3.385 Cn1cc(nc1CCc2ccc3ccccc3n2)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 Cn1cc(nc1CCc2ccc3ccccc3n2)c4ccccc4
Canonical SMILES CACTVS 3.385 Cn1cc(nc1CCc2ccc3ccccc3n2)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1cc(nc1CCc2ccc3ccccc3n2)c4ccccc4

IUPAC InChI

InChI=1S/C21H19N3/c1-24-15-20(16-7-3-2-4-8-16)23-21(24)14-13-18-12-11-17-9-5-6-10-19(17)22-18/h2-12,15H,13-14H2,1H3

IUPAC InChI key

IQXLHLPDOHCJMU-UHFFFAOYSA-N
IBY

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-25

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned