Chemical Components in the PDB

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J7M : Summary

Code

J7M

One-letter code

X

Molecule name

4-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-1,4-benzoxazepin-5(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-3,4-dihydro-1,4-benzoxazepin-5(2H)-one
OpenEye OEToolkits 2.0.7 4-[2-(1-methylbenzimidazol-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one

Formula

C19 H19 N3 O2

Formal charge

0

Molecular weight

321.373 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cn1c2ccccc2nc1CCN1CCOc2ccccc2C1=O
SMILES CACTVS 3.385 Cn1c(CCN2CCOc3ccccc3C2=O)nc4ccccc14
SMILES OpenEye OEToolkits 2.0.7 Cn1c2ccccc2nc1CCN3CCOc4ccccc4C3=O
Canonical SMILES CACTVS 3.385 Cn1c(CCN2CCOc3ccccc3C2=O)nc4ccccc14
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1c2ccccc2nc1CCN3CCOc4ccccc4C3=O

IUPAC InChI

InChI=1S/C19H19N3O2/c1-21-16-8-4-3-7-15(16)20-18(21)10-11-22-12-13-24-17-9-5-2-6-14(17)19(22)23/h2-9H,10-13H2,1H3

IUPAC InChI key

QIXOTKYBSGRICV-UHFFFAOYSA-N
J7M

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

2022-02-01

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned