Chemical Components in the PDB

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UJS : Summary

Code

UJS

One-letter code

X

Molecule name

(4-hydroxy-1,3-phenylene)bis[(2H-isoindol-2-yl)methanone]

Systematic names

ProgramVersionName
ACDLabs 12.01 (4-hydroxy-1,3-phenylene)bis[(2H-isoindol-2-yl)methanone]
OpenEye OEToolkits 2.0.7 isoindol-2-yl-(3-isoindol-2-ylcarbonyl-4-oxidanyl-phenyl)methanone

Formula

C24 H16 N2 O3

Formal charge

0

Molecular weight

380.395 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(c(ccc(C(=O)n1cc2c(c1)cccc2)c3)O)C(=O)n4cc5c(c4)cccc5
SMILES CACTVS 3.385 Oc1ccc(cc1C(=O)n2cc3ccccc3c2)C(=O)n4cc5ccccc5c4
SMILES OpenEye OEToolkits 2.0.7 c1ccc2cn(cc2c1)C(=O)c3ccc(c(c3)C(=O)n4cc5ccccc5c4)O
Canonical SMILES CACTVS 3.385 Oc1ccc(cc1C(=O)n2cc3ccccc3c2)C(=O)n4cc5ccccc5c4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2cn(cc2c1)C(=O)c3ccc(c(c3)C(=O)n4cc5ccccc5c4)O

IUPAC InChI

InChI=1S/C24H16N2O3/c27-22-10-9-16(23(28)25-12-17-5-1-2-6-18(17)13-25)11-21(22)24(29)26-14-19-7-3-4-8-20(19)15-26/h1-15,27H

IUPAC InChI key

FQSLQNAXZJFWRX-UHFFFAOYSA-N
UJS

wwPDB Information

Atom count

45 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-18

Last modified at

2023-08-11

Status

Released

Obsoleted

Not Assigned