Chemical Components in the PDB

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QXT : Summary

Code

QXT

One-letter code

X

Molecule name

1-[3-(7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-6-ylmethyl)phenyl]-3,3-diethyl-azetidine-2,4-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[3-(7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-6-ylmethyl)phenyl]-3,3-diethyl-azetidine-2,4-dione

Formula

C24 H26 N2 O4

Formal charge

0

Molecular weight

406.474 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC1(CC)C(=O)N(C1=O)c2cccc(CN3CCc4cc5OCOc5cc4C3)c2
SMILES OpenEye OEToolkits 2.0.7 CCC1(C(=O)N(C1=O)c2cccc(c2)CN3CCc4cc5c(cc4C3)OCO5)CC
Canonical SMILES CACTVS 3.385 CCC1(CC)C(=O)N(C1=O)c2cccc(CN3CCc4cc5OCOc5cc4C3)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC1(C(=O)N(C1=O)c2cccc(c2)CN3CCc4cc5c(cc4C3)OCO5)CC

IUPAC InChI

InChI=1S/C24H26N2O4/c1-3-24(4-2)22(27)26(23(24)28)19-7-5-6-16(10-19)13-25-9-8-17-11-20-21(30-15-29-20)12-18(17)14-25/h5-7,10-12H,3-4,8-9,13-15H2,1-2H3

IUPAC InChI key

MFVPPSBYBIAVQH-UHFFFAOYSA-N
QXT

wwPDB Information

Atom count

56 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-19

Last modified at

2021-06-25

Status

Released

Obsoleted

Not Assigned