Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

TNI : Summary

Code

TNI

One-letter code

X

Molecule name

5-bromo-3-[(3-bromo-4-chlorophenyl)methoxy]pyridine-2-carbaldehyde

Systematic names

ProgramVersionName
ACDLabs 12.01 5-bromo-3-[(3-bromo-4-chlorophenyl)methoxy]pyridine-2-carbaldehyde
OpenEye OEToolkits 2.0.7 5-bromanyl-3-[(3-bromanyl-4-chloranyl-phenyl)methoxy]pyridine-2-carbaldehyde

Formula

C13 H8 Br2 Cl N O2

Formal charge

0

Molecular weight

405.469 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=Cc1ncc(Br)cc1OCc1ccc(Cl)c(Br)c1
SMILES CACTVS 3.385 Clc1ccc(COc2cc(Br)cnc2C=O)cc1Br
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1COc2cc(cnc2C=O)Br)Br)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc(COc2cc(Br)cnc2C=O)cc1Br
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1COc2cc(cnc2C=O)Br)Br)Cl

IUPAC InChI

InChI=1S/C13H8Br2ClNO2/c14-9-4-13(12(6-18)17-5-9)19-7-8-1-2-11(16)10(15)3-8/h1-6H,7H2

IUPAC InChI key

OOQAVDHJTTURSY-UHFFFAOYSA-N
TNI

wwPDB Information

Atom count

27 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-07-27

Last modified at

2023-06-23

Status

Released

Obsoleted

Not Assigned