Chemical Components in the PDB

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RJF : Summary

Code

RJF

One-letter code

X

Molecule name

(4S)-6-chloro-2-[2-(methylamino)-2-oxoethyl]-N-(5-methylisoquinolin-4-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-6-chloro-2-[2-(methylamino)-2-oxoethyl]-N-(5-methylisoquinolin-4-yl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits 2.0.7 (4~{S})-6-chloranyl-2-[2-(methylamino)-2-oxidanylidene-ethyl]-~{N}-(5-methylisoquinolin-4-yl)-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxamide

Formula

C23 H21 Cl N4 O3

Formal charge

0

Molecular weight

436.891 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1cccc2cncc(NC(=O)C3CN(CC(=O)NC)C(=O)c4ccc(Cl)cc43)c12
SMILES CACTVS 3.385 CNC(=O)CN1C[CH](C(=O)Nc2cncc3cccc(C)c23)c4cc(Cl)ccc4C1=O
SMILES OpenEye OEToolkits 2.0.7 Cc1cccc2c1c(cnc2)NC(=O)C3CN(C(=O)c4c3cc(cc4)Cl)CC(=O)NC
Canonical SMILES CACTVS 3.385 CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cccc(C)c23)c4cc(Cl)ccc4C1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cccc2c1c(cnc2)NC(=O)[C@@H]3CN(C(=O)c4c3cc(cc4)Cl)CC(=O)NC

IUPAC InChI

InChI=1S/C23H21ClN4O3/c1-13-4-3-5-14-9-26-10-19(21(13)14)27-22(30)18-11-28(12-20(29)25-2)23(31)16-7-6-15(24)8-17(16)18/h3-10,18H,11-12H2,1-2H3,(H,25,29)(H,27,30)/t18-/m1/s1

IUPAC InChI key

SCCMCXOVZPXNKG-GOSISDBHSA-N
RJF

wwPDB Information

Atom count

52 (31 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