Chemical Components in the PDB

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JEJ : Summary

Code

JEJ

One-letter code

X

Molecule name

3-(2-chlorophenyl)-6-{4-[(dimethylamino)methyl]phenyl}-5-methyl[1,2]oxazolo[4,5-c]pyridin-4(5H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(2-chlorophenyl)-6-{4-[(dimethylamino)methyl]phenyl}-5-methyl[1,2]oxazolo[4,5-c]pyridin-4(5H)-one
OpenEye OEToolkits 2.0.6 3-(2-chlorophenyl)-6-[4-[(dimethylamino)methyl]phenyl]-5-methyl-[1,2]oxazolo[4,5-c]pyridin-4-one

Formula

C22 H20 Cl N3 O2

Formal charge

0

Molecular weight

393.866 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cccc(c1Cl)c2c4c(on2)C=C(c3ccc(cc3)CN(C)C)N(C)C4=O
SMILES CACTVS 3.385 CN(C)Cc1ccc(cc1)C2=Cc3onc(c4ccccc4Cl)c3C(=O)N2C
SMILES OpenEye OEToolkits 2.0.6 CN1C(=Cc2c(c(no2)c3ccccc3Cl)C1=O)c4ccc(cc4)CN(C)C
Canonical SMILES CACTVS 3.385 CN(C)Cc1ccc(cc1)C2=Cc3onc(c4ccccc4Cl)c3C(=O)N2C
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1C(=Cc2c(c(no2)c3ccccc3Cl)C1=O)c4ccc(cc4)CN(C)C

IUPAC InChI

InChI=1S/C22H20ClN3O2/c1-25(2)13-14-8-10-15(11-9-14)18-12-19-20(22(27)26(18)3)21(24-28-19)16-6-4-5-7-17(16)23/h4-12H,13H2,1-3H3

IUPAC InChI key

WXMDAZVVTXLFMQ-UHFFFAOYSA-N
JEJ

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-05

Last modified at

2019-02-08

Status

Released

Obsoleted

Not Assigned