Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

RS6 : Summary

Code

RS6

One-letter code

X

Molecule name

(4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-{2-oxo-2-[(propan-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-{2-oxo-2-[(propan-2-yl)amino]ethyl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
OpenEye OEToolkits 2.0.7 (4~{S})-6-chloranyl-~{N}-(7-fluoranylisoquinolin-4-yl)-1-oxidanylidene-2-[2-oxidanylidene-2-(propan-2-ylamino)ethyl]-3,4-dihydroisoquinoline-4-carboxamide

Formula

C24 H22 Cl F N4 O3

Formal charge

0

Molecular weight

468.908 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc2c(c1)cncc2NC(=O)C1CN(CC(=O)NC(C)C)C(=O)c2ccc(Cl)cc21
SMILES CACTVS 3.385 CC(C)NC(=O)CN1C[CH](C(=O)Nc2cncc3cc(F)ccc23)c4cc(Cl)ccc4C1=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)NC(=O)CN1CC(c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3ccc(c4)F
Canonical SMILES CACTVS 3.385 CC(C)NC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c4cc(Cl)ccc4C1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)NC(=O)CN1C[C@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3ccc(c4)F

IUPAC InChI

InChI=1S/C24H22ClFN4O3/c1-13(2)28-22(31)12-30-11-20(19-8-15(25)3-5-18(19)24(30)33)23(32)29-21-10-27-9-14-7-16(26)4-6-17(14)21/h3-10,13,20H,11-12H2,1-2H3,(H,28,31)(H,29,32)/t20-/m1/s1

IUPAC InChI key

MMRWQEDBDJLRBA-HXUWFJFHSA-N
RS6

wwPDB Information

Atom count

55 (33 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