Chemical Components in the PDB

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RW9 : Summary

Code

RW9

One-letter code

X

Molecule name

2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide
OpenEye OEToolkits 2.0.7 2-[(4~{S})-6-chloranyl-1'-isoquinolin-4-yl-1,2'-bis(oxidanylidene)spiro[3~{H}-isoquinoline-4,3'-pyrrolidine]-2-yl]-~{N}-methyl-ethanamide

Formula

C24 H21 Cl N4 O3

Formal charge

0

Molecular weight

448.902 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CNC(=O)CN1CC2(CCN(C2=O)c2cncc3ccccc32)c2cc(Cl)ccc2C1=O
SMILES CACTVS 3.385 CNC(=O)CN1C[C]2(CCN(C2=O)c3cncc4ccccc34)c5cc(Cl)ccc5C1=O
SMILES OpenEye OEToolkits 2.0.7 CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl
Canonical SMILES CACTVS 3.385 CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4ccccc34)c5cc(Cl)ccc5C1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl

IUPAC InChI

InChI=1S/C24H21ClN4O3/c1-26-21(30)13-28-14-24(19-10-16(25)6-7-18(19)22(28)31)8-9-29(23(24)32)20-12-27-11-15-4-2-3-5-17(15)20/h2-7,10-12H,8-9,13-14H2,1H3,(H,26,30)/t24-/m1/s1

IUPAC InChI key

ZIZXURDLSUGNHT-XMMPIXPASA-N
RW9

wwPDB Information

Atom count

53 (32 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