Chemical Components in the PDB

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JJ2 : Summary

Code

JJ2

One-letter code

X

Molecule name

1-[(3,4-dichlorophenyl)methyl]-5-[2-(dimethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[(3,4-dichlorophenyl)methyl]-5-[2-(dimethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one

Formula

C18 H19 Cl2 N3 O

Formal charge

0

Molecular weight

364.269 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)CCN1C=Cc2n(Cc3ccc(Cl)c(Cl)c3)ccc2C1=O
SMILES OpenEye OEToolkits 2.0.7 CN(C)CCN1C=Cc2c(ccn2Cc3ccc(c(c3)Cl)Cl)C1=O
Canonical SMILES CACTVS 3.385 CN(C)CCN1C=Cc2n(Cc3ccc(Cl)c(Cl)c3)ccc2C1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)CCN1C=Cc2c(ccn2Cc3ccc(c(c3)Cl)Cl)C1=O

IUPAC InChI

InChI=1S/C18H19Cl2N3O/c1-21(2)9-10-22-8-6-17-14(18(22)24)5-7-23(17)12-13-3-4-15(19)16(20)11-13/h3-8,11H,9-10,12H2,1-2H3

IUPAC InChI key

PJFCDRDJURVQPH-UHFFFAOYSA-N
JJ2

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-27

Last modified at

2020-03-13

Status

Released

Obsoleted

Not Assigned