Chemical Components in the PDB

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ONJ : Summary

Code

ONJ

One-letter code

X

Molecule name

(1,3-dihydro-2H-isoindol-2-yl){3-[(3,4-dimethylphenyl)sulfanyl]-4-hydroxyphenyl}methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 (1,3-dihydro-2H-isoindol-2-yl){3-[(3,4-dimethylphenyl)sulfanyl]-4-hydroxyphenyl}methanone
OpenEye OEToolkits 2.0.7 1,3-dihydroisoindol-2-yl-[3-(3,4-dimethylphenyl)sulfanyl-4-oxidanyl-phenyl]methanone

Formula

C23 H21 N O2 S

Formal charge

0

Molecular weight

375.483 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cc(c(cc1)O)Sc2cc(c(cc2)C)C)C(N3Cc4c(C3)cccc4)=O
SMILES CACTVS 3.385 Cc1ccc(Sc2cc(ccc2O)C(=O)N3Cc4ccccc4C3)cc1C
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C)Sc2cc(ccc2O)C(=O)N3Cc4ccccc4C3
Canonical SMILES CACTVS 3.385 Cc1ccc(Sc2cc(ccc2O)C(=O)N3Cc4ccccc4C3)cc1C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1C)Sc2cc(ccc2O)C(=O)N3Cc4ccccc4C3

IUPAC InChI

InChI=1S/C23H21NO2S/c1-15-7-9-20(11-16(15)2)27-22-12-17(8-10-21(22)25)23(26)24-13-18-5-3-4-6-19(18)14-24/h3-12,25H,13-14H2,1-2H3

IUPAC InChI key

AXEQZLWHIYQNKM-UHFFFAOYSA-N
ONJ

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-01

Last modified at

2021-02-26

Status

Released

Obsoleted

Not Assigned