Chemical Components in the PDB

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NUR : Summary

Code

NUR

One-letter code

X

Molecule name

2-(3-chlorophenyl)-N-(isoquinolin-4-yl)-N-methylacetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(3-chlorophenyl)-N-(isoquinolin-4-yl)-N-methylacetamide
OpenEye OEToolkits 2.0.7 2-(3-chlorophenyl)-~{N}-isoquinolin-4-yl-~{N}-methyl-ethanamide

Formula

C18 H15 Cl N2 O

Formal charge

0

Molecular weight

310.778 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1)CC(=O)N(C)c1cncc2ccccc21
SMILES CACTVS 3.385 CN(C(=O)Cc1cccc(Cl)c1)c2cncc3ccccc23
SMILES OpenEye OEToolkits 2.0.7 CN(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl
Canonical SMILES CACTVS 3.385 CN(C(=O)Cc1cccc(Cl)c1)c2cncc3ccccc23
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl

IUPAC InChI

InChI=1S/C18H15ClN2O/c1-21(18(22)10-13-5-4-7-15(19)9-13)17-12-20-11-14-6-2-3-8-16(14)17/h2-9,11-12H,10H2,1H3

IUPAC InChI key

XFUDGCDECOIROA-UHFFFAOYSA-N
NUR

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-16

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned