Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

P6R : Summary

Code

P6R

One-letter code

X

Molecule name

N-(4-tert-butylphenyl)-N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(4-tert-butylphenyl)-N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)acetamide
OpenEye OEToolkits 2.0.7 ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(4-chloranylthiophen-2-yl)methyl]-2-isoquinolin-4-yl-ethanamide

Formula

C26 H25 Cl N2 O S

Formal charge

0

Molecular weight

449.008 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(CN(C(=O)Cc2cncc3ccccc32)c2ccc(cc2)C(C)(C)C)sc1
SMILES CACTVS 3.385 CC(C)(C)c1ccc(cc1)N(Cc2scc(Cl)c2)C(=O)Cc3cncc4ccccc34
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1ccc(cc1)N(Cc2cc(cs2)Cl)C(=O)Cc3cncc4c3cccc4
Canonical SMILES CACTVS 3.385 CC(C)(C)c1ccc(cc1)N(Cc2scc(Cl)c2)C(=O)Cc3cncc4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1ccc(cc1)N(Cc2cc(cs2)Cl)C(=O)Cc3cncc4c3cccc4

IUPAC InChI

InChI=1S/C26H25ClN2OS/c1-26(2,3)20-8-10-22(11-9-20)29(16-23-13-21(27)17-31-23)25(30)12-19-15-28-14-18-6-4-5-7-24(18)19/h4-11,13-15,17H,12,16H2,1-3H3

IUPAC InChI key

VAAIHZIVXKAKRN-UHFFFAOYSA-N
P6R

wwPDB Information

Atom count

56 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-25

Last modified at

2023-08-25

Status

Released

Obsoleted

Not Assigned