Chemical Components in the PDB

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IXR : Summary

Code

IXR

One-letter code

X

Molecule name

(2R)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
OpenEye OEToolkits 2.0.7 (2~{R})-2-[1,3-bis(oxidanylidene)isoindol-2-yl]-2-phenyl-~{N}-(1,3-thiazol-2-yl)ethanamide

Formula

C19 H13 N3 O3 S

Formal charge

0

Molecular weight

363.39 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1nccs1)C(c1ccccc1)N1C(=O)c2ccccc2C1=O
SMILES CACTVS 3.385 O=C(Nc1sccn1)[CH](N2C(=O)c3ccccc3C2=O)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C(C(=O)Nc2nccs2)N3C(=O)c4ccccc4C3=O
Canonical SMILES CACTVS 3.385 O=C(Nc1sccn1)[C@H](N2C(=O)c3ccccc3C2=O)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)[C@H](C(=O)Nc2nccs2)N3C(=O)c4ccccc4C3=O

IUPAC InChI

InChI=1S/C19H13N3O3S/c23-16(21-19-20-10-11-26-19)15(12-6-2-1-3-7-12)22-17(24)13-8-4-5-9-14(13)18(22)25/h1-11,15H,(H,20,21,23)/t15-/m1/s1

IUPAC InChI key

KTWHIWPHOSEMPP-OAHLLOKOSA-N
IXR

wwPDB Information

Atom count

39 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-03

Last modified at

2024-08-23

Status

Released

Obsoleted

Not Assigned