Chemical Components in the PDB

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IGE : Summary

Code

IGE

One-letter code

X

Molecule name

2-[2-(4-methyl-2-phenyl-1H-imidazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[2-(4-methyl-2-phenyl-1H-imidazol-5-yl)ethyl]-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits 2.0.7 2-[2-(4-methyl-2-phenyl-1~{H}-imidazol-5-yl)ethyl]isoindole-1,3-dione

Formula

C20 H17 N3 O2

Formal charge

0

Molecular weight

331.368 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1nc([NH]c1CCN1C(=O)c2ccccc2C1=O)c1ccccc1
SMILES CACTVS 3.385 Cc1nc([nH]c1CCN2C(=O)c3ccccc3C2=O)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 Cc1c([nH]c(n1)c2ccccc2)CCN3C(=O)c4ccccc4C3=O
Canonical SMILES CACTVS 3.385 Cc1nc([nH]c1CCN2C(=O)c3ccccc3C2=O)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c([nH]c(n1)c2ccccc2)CCN3C(=O)c4ccccc4C3=O

IUPAC InChI

InChI=1S/C20H17N3O2/c1-13-17(22-18(21-13)14-7-3-2-4-8-14)11-12-23-19(24)15-9-5-6-10-16(15)20(23)25/h2-10H,11-12H2,1H3,(H,21,22)

IUPAC InChI key

BIDCGVLZDMVKQX-UHFFFAOYSA-N
IGE

wwPDB Information

Atom count

42 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-25

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned