Chemical Components in the PDB

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JFI : Summary

Code

JFI

One-letter code

X

Molecule name

~{N}-(2-morpholin-4-ylethyl)-4-(pyridin-4-ylmethyl)benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-(2-morpholin-4-ylethyl)-4-(pyridin-4-ylmethyl)benzamide

Formula

C19 H23 N3 O2

Formal charge

0

Molecular weight

325.405 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C(NCCN1CCOCC1)c2ccc(Cc3ccncc3)cc2
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1Cc2ccncc2)C(=O)NCCN3CCOCC3
Canonical SMILES CACTVS 3.385 O=C(NCCN1CCOCC1)c2ccc(Cc3ccncc3)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1Cc2ccncc2)C(=O)NCCN3CCOCC3

IUPAC InChI

InChI=1S/C19H23N3O2/c23-19(21-9-10-22-11-13-24-14-12-22)18-3-1-16(2-4-18)15-17-5-7-20-8-6-17/h1-8H,9-15H2,(H,21,23)

IUPAC InChI key

ZOOXQEDPDUAHGO-UHFFFAOYSA-N
JFI

wwPDB Information

Atom count

47 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-26

Last modified at

2023-05-05

Status

Released

Obsoleted

Not Assigned