Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

QM7 : Summary

Code

QM7

One-letter code

X

Molecule name

6-[[5-methyl-3-(6-methylpyridin-3-yl)-1,2-oxazol-4-yl]methoxy]-~{N}-[(2~{S})-1-oxidanylpentan-2-yl]pyridine-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 3.1.0.0 6-[[5-methyl-3-(6-methylpyridin-3-yl)-1,2-oxazol-4-yl]methoxy]-~{N}-[(2~{S})-1-oxidanylpentan-2-yl]pyridine-3-carboxamide

Formula

C22 H26 N4 O4

Formal charge

0

Molecular weight

410.466 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC[CH](CO)NC(=O)c1ccc(OCc2c(C)onc2c3ccc(C)nc3)nc1
SMILES OpenEye OEToolkits 3.1.0.0 CCCC(CO)NC(=O)c1ccc(nc1)OCc2c(onc2c3ccc(nc3)C)C
Canonical SMILES CACTVS 3.385 CCC[C@@H](CO)NC(=O)c1ccc(OCc2c(C)onc2c3ccc(C)nc3)nc1
Canonical SMILES OpenEye OEToolkits 3.1.0.0 CCC[C@@H](CO)NC(=O)c1ccc(nc1)OCc2c(onc2c3ccc(nc3)C)C

IUPAC InChI

InChI=1S/C22H26N4O4/c1-4-5-18(12-27)25-22(28)17-8-9-20(24-11-17)29-13-19-15(3)30-26-21(19)16-7-6-14(2)23-10-16/h6-11,18,27H,4-5,12-13H2,1-3H3,(H,25,28)/t18-/m0/s1

IUPAC InChI key

QMARBOVOPHNZOR-SFHVURJKSA-N
QM7

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

2022-11-09

Last modified at

2023-10-27

Status

Released

Obsoleted

Not Assigned