Chemical Components in the PDB

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NJU : Summary

Code

NJU

One-letter code

X

Molecule name

2-(3-chlorophenyl)-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(3-chlorophenyl)-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)acetamide
OpenEye OEToolkits 2.0.7 2-(3-chlorophenyl)-~{N}-(5,6,7,8-tetrahydroisoquinolin-4-yl)ethanamide

Formula

C17 H17 Cl N2 O

Formal charge

0

Molecular weight

300.783 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1)CC(=O)Nc1cncc2CCCCc21
SMILES CACTVS 3.385 Clc1cccc(CC(=O)Nc2cncc3CCCCc23)c1
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCC3
Canonical SMILES CACTVS 3.385 Clc1cccc(CC(=O)Nc2cncc3CCCCc23)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2CCCC3

IUPAC InChI

InChI=1S/C17H17ClN2O/c18-14-6-3-4-12(8-14)9-17(21)20-16-11-19-10-13-5-1-2-7-15(13)16/h3-4,6,8,10-11H,1-2,5,7,9H2,(H,20,21)

IUPAC InChI key

KVBRDRRWOWILOL-UHFFFAOYSA-N
NJU

wwPDB Information

Atom count

38 (21 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