Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

3SJ : Summary

Code

3SJ

One-letter code

X

Molecule name

1-methyl-5-(1-methyl-3-{[4-(quinolin-2-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-methyl-5-(1-methyl-3-{[4-(quinolin-2-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one
OpenEye OEToolkits 1.9.2 1-methyl-5-[1-methyl-3-[(4-quinolin-2-ylphenoxy)methyl]pyrazol-4-yl]pyridin-2-one

Formula

C26 H22 N4 O2

Formal charge

0

Molecular weight

422.478 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C5C=CC(c1cn(nc1COc4ccc(c2nc3c(cc2)cccc3)cc4)C)=CN5C
SMILES CACTVS 3.385 Cn1cc(c(COc2ccc(cc2)c3ccc4ccccc4n3)n1)C5=CN(C)C(=O)C=C5
SMILES OpenEye OEToolkits 1.9.2 Cn1cc(c(n1)COc2ccc(cc2)c3ccc4ccccc4n3)C5=CN(C(=O)C=C5)C
Canonical SMILES CACTVS 3.385 Cn1cc(c(COc2ccc(cc2)c3ccc4ccccc4n3)n1)C5=CN(C)C(=O)C=C5
Canonical SMILES OpenEye OEToolkits 1.9.2 Cn1cc(c(n1)COc2ccc(cc2)c3ccc4ccccc4n3)C5=CN(C(=O)C=C5)C

IUPAC InChI

InChI=1S/C26H22N4O2/c1-29-15-20(10-14-26(29)31)22-16-30(2)28-25(22)17-32-21-11-7-19(8-12-21)24-13-9-18-5-3-4-6-23(18)27-24/h3-16H,17H2,1-2H3

IUPAC InChI key

IQTLAXYGYBJURZ-UHFFFAOYSA-N
3SJ

wwPDB Information

Atom count

54 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-17

Last modified at

2014-12-26

Status

Released

Obsoleted

Not Assigned