Chemical Components in the PDB

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IJU : Summary

Code

IJU

One-letter code

X

Molecule name

4-bromanyl-2-(methoxymethyl)pyridine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-bromanyl-2-(methoxymethyl)pyridine

Formula

C7 H8 Br N O

Formal charge

0

Molecular weight

202.049 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COCc1cc(Br)ccn1
SMILES OpenEye OEToolkits 2.0.7 COCc1cc(ccn1)Br
Canonical SMILES CACTVS 3.385 COCc1cc(Br)ccn1
Canonical SMILES OpenEye OEToolkits 2.0.7 COCc1cc(ccn1)Br

IUPAC InChI

InChI=1S/C7H8BrNO/c1-10-5-7-4-6(8)2-3-9-7/h2-4H,5H2,1H3

IUPAC InChI key

ZORPPTKICHKCHP-UHFFFAOYSA-N
IJU

wwPDB Information

Atom count

18 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-22

Last modified at

2022-11-18

Status

Released

Obsoleted

Not Assigned