Chemical Components in the PDB

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RN0 : Summary

Code

RN0

One-letter code

X

Molecule name

4-[2-(3-chlorophenyl)acetamido]isoquinolin-6-yl methanesulfonate

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[2-(3-chlorophenyl)acetamido]isoquinolin-6-yl methanesulfonate
OpenEye OEToolkits 2.0.7 [4-[2-(3-chlorophenyl)ethanoylamino]isoquinolin-6-yl] methanesulfonate

Formula

C18 H15 Cl N2 O4 S

Formal charge

0

Molecular weight

390.841 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)OS(C)(=O)=O
SMILES CACTVS 3.385 C[S](=O)(=O)Oc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)Oc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)Oc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)Oc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl

IUPAC InChI

InChI=1S/C18H15ClN2O4S/c1-26(23,24)25-15-6-5-13-10-20-11-17(16(13)9-15)21-18(22)8-12-3-2-4-14(19)7-12/h2-7,9-11H,8H2,1H3,(H,21,22)

IUPAC InChI key

QXFKQZYRPVUBJK-UHFFFAOYSA-N
RN0

wwPDB Information

Atom count

41 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-22

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned